lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCNNCCc1ccccc1
InChIKey: YZWSFMLXYJBZHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 174.25, ALogP 0.96, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): C#CCNNCc1ccccc1
InChIKey: UBHJGMUGSKDVDO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 160.22, ALogP 0.91, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): C#CCN(N)CCc1ccccc1
InChIKey: YRSPDBZZQRNQQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 174.25, ALogP 1.04, HBA 2, HBD 1, PSA 29.26, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: CSNGNSGPJGKNGF-PEURKWGASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1085.25
Compound (SMILES): CCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: SHOWUJOJRJIEAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.72, ALogP 5.56, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1ccccc1
InChIKey: MKDJCTAYFLKGEM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards alpha-1-adrenergic receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.33, ALogP 3.03, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: FEYJPDZSGSDJNY-SGYQGMJISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1129.38
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: QOOWRKBDDXQRHC-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 217.27, ALogP -0.97, HBA 4, HBD 4, PSA 118.44, QED 0.41
Compound (SMILES): C#CCN(N)c1ccccc1
InChIKey: GFNHKBZYMVVNON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro ability to inhibit Monoamine oxidase B activity in rat whole brain in vitro
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 146.19, ALogP 1, HBA 2, HBD 1, PSA 29.26, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: BQXKNSNMZOPNLD-RANNHXKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 1117.23
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl.Cl
InChIKey: MVNXETBTTGVOLO-VZBZPWRVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(CN3C(=O)C=CC3=O)[nH]c2n(CCC)c1=O
InChIKey: ZPHVCRBMRXQAFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding of [3H]-CPX to A1 adenosine receptor of DDT1 MF-2 (DDT) cells
Measurement: Kd = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 345.36, ALogP 0.13, HBA 7, HBD 1, PSA 110.06, QED 0.75
Compound (SMILES): O=C(OCCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: LYIXTUFBFWFAFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 708.72, ALogP 3.35, HBA 13, HBD 1, PSA 193.56, QED 0.12
Compound (SMILES): CCCn1c(=O)c2nc(CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: NTTROYHIODZBSX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.53, ALogP 1.73, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(OC(=O)c4cccc(S(=O)(=O)F)c4)C3)[nH]c2n(CCC)c1=O
InChIKey: MZGBCGAANFHDOD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC(C)OC(=O)CBr)c1=O
InChIKey: LTYRNKXCUTXKGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Specific binding of [3H]CPX to the A1-adenosine receptor
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.33, ALogP 2.28, HBA 7, HBD 1, PSA 98.98, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: DTDJSCVMRMPHSY-YAQHVWCZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 954.12, ALogP 1.9, HBA 10, HBD 11, PSA 306.8, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: HECLSELVNRJUPJ-PEURKWGASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1110.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LCDWSUSRECLAGB-GYABJUTGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1021.15
Compound (SMILES): COC(=O)N1C(=O)N(C)C(C)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: GPVSQYKLAUEUBR-AREMUKBSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.6, ALogP 4.94, HBA 5, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FKGMYQLIIAUAEG-IWYPZQBHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 981.08, ALogP -0.48, HBA 11, HBD 14, PSA 391.43, QED 0.02
Compound (SMILES): CCCCCCc1cccc(CCCCCCC(=O)C(F)(F)F)c1
InChIKey: ATHGZYJBADXKNN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.45, ALogP 6.43, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CCCCOC[C@H]1CCCC[C@H]1COCCCC(=O)C(F)(F)F
InChIKey: TYKJXFCGHILGFV-CABCVRRESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.41, ALogP 4.54, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: ZSPZNVMNSATHGF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 252.32, ALogP 5.04, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ALZVPLKYDKJKQU-XVKPBYJWSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 252.27, ALogP -0.15, HBA 4, HBD 4, PSA 112.65, QED 0.58
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: IWOQWCKSTOAOMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.63, ALogP 4.64, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: ACXCLVVRXJUJEC-VWLOTQADSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.57, ALogP 4.46, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C1=O
InChIKey: ACUBKRQETGSILZ-AREMUKBSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 550.59, ALogP 3.96, HBA 5, HBD 1, PSA 103.47, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QVFYVVPXPHGRPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 436.77, ALogP 6.19, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: UMLUCOPZERDAMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.77, ALogP 6.34, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NCP(=O)(O)O
InChIKey: HTFIACKHINSWKI-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.47, ALogP 2.51, HBA 5, HBD 6, PSA 156.19, QED 0.22
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1cccs1)NCP(=O)(O)O
InChIKey: ITMQFUGUIZVZNR-SFTDATJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 488.5, ALogP 2.86, HBA 5, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: UYWFSEXEAMKGLC-AREMUKBSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 525.58, ALogP 4.33, HBA 4, HBD 2, PSA 88.47, QED 0.53
Compound (SMILES): N#Cc1ccccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: ZRWCHZNUZHLTHH-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.53, ALogP 3.46, HBA 4, HBD 3, PSA 97.26, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NOC(=O)Cc1cc(=O)oc2cc(O)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: OINFPVXXMDBRDU-FMIBWVSXSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Affinity for GST-Fyn-SH2 domain in ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 979.84, ALogP -0.16, HBA 16, HBD 12, PSA 421.13, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-YTQITFJLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src SH2 domain binding to PDGF receptor
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SLIGZKCYNJYEBT-HZVOAMQSSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Affinity for GST-Fyn-SH2 domain in ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 665.7, ALogP -0.74, HBA 9, HBD 9, PSA 277.63, QED 0.08
Compound (SMILES): COc1cc2ncnc(NCc3cccc(C)c3)c2cc1OC
InChIKey: QSPYRNNXWWNWNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.37, ALogP 3.57, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1O)NCP(=O)(O)O
InChIKey: GISOOERDEXSUJU-VXKWHMMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.47, ALogP 2.51, HBA 5, HBD 6, PSA 156.19, QED 0.22
Compound (SMILES): COc1cc2ncnc(NNc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: DRGJAJGWXGZEPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 348.77, ALogP 3.88, HBA 6, HBD 2, PSA 68.3, QED 0.68
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: WWSQNSZOZLXYNN-RUZDIDTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.56, ALogP 3.85, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: SEMGUZQVJIXJHC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 stably expressed in HEK393 cell lines
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 323.44, ALogP 3.15, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): Cc1c(C(=O)NCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SEPJSDDWJRTZIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 452.77, ALogP 5.31, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: XYXNUQHJTZCNJL-OTTDYNEPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1067.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: UDFGXERNWSSYPF-GARNQQMTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1083.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DPCYSTRBJWCXEG-CDHITXBCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1114.27
Compound (SMILES): COc1cc2ncnc(/N=N/c3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: NGTVEVLNKYECME-QURGRASLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 346.75, ALogP 4.85, HBA 6, HBD 0, PSA 68.96, QED 0.63
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)OC(C)C
InChIKey: LAQXJGUAIIHFMN-LZYAHJOFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of human plasma renin
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 649.79, ALogP 2.54, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)O
InChIKey: CXISPYVYMQWFLE-VKHMYHEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 146.15, ALogP -1.47, HBA 3, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): Cc1c(C(=O)NNCC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OBZZFGRUAYSGAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 451.79, ALogP 5.7, HBA 4, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: VEYJKJORLPYVLO-RYUDHWBXSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 280.32, ALogP 0.49, HBA 4, HBD 4, PSA 112.65, QED 0.61
Compound (SMILES): CN1C=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC1=O
InChIKey: LDXAPIWITLZXNM-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 511.55, ALogP 3.75, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1C
InChIKey: JNWYRENLYPYLET-AREMUKBSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.59, ALogP 4.8, HBA 3, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: ACXCLVVRXJUJEC-RUZDIDTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.57, ALogP 4.46, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): N/C(S)=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OYEQJQNRMFKNDG-VIZOYTHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.75, ALogP 3.18, HBA 3, HBD 2, PSA 63.88, QED 0.39
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccc(F)cc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: LJOCWELELLFJSQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 605.67, ALogP 6.02, HBA 5, HBD 1, PSA 98.84, QED 0.22
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3[nH]nc4c3CCCC4)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: BVUCMLHZVCAVLT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 591.71, ALogP 5.61, HBA 5, HBD 1, PSA 98.84, QED 0.27
Compound (SMILES): O=C(O)Cn1ccc(C(=O)c2ccccc2)c1
InChIKey: NFEXRSVGIRNYEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): C[C@H](NC(=O)CN)C(=O)O
InChIKey: VPZXBVLAVMBEQI-VKHMYHEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 146.15, ALogP -1.47, HBA 3, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: RNWJDKPVADJMJR-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 591.51, ALogP 5.02, HBA 5, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NLXMPBZCLYDHPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.74, ALogP 4.92, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1O
InChIKey: CQIGCEDRWOCRQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.35, ALogP 3.31, HBA 5, HBD 2, PSA 67.27, QED 0.77
Compound (SMILES): COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1OC(C)=O
InChIKey: ZXXUUYKUUAWFJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 349.39, ALogP 3.53, HBA 6, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3nnc4ccccc4n3)c2cc1OC
InChIKey: ZOMDZHXLXCJKSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.34, ALogP 2.73, HBA 8, HBD 1, PSA 94.94, QED 0.61
Compound (SMILES): CC(=O)N1C(=O)N(C)C(C)=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: JLIUDRVXSXMEGO-HHHXNRCGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 542.6, ALogP 4.72, HBA 4, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1
InChIKey: CHSVWGZALFVOMB-RUZDIDTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 500.57, ALogP 4.46, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: BATHQYAQIQGDNM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.46, ALogP 4.4, HBA 4, HBD 1, PSA 41.29, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IFEQRVFNHZESHM-IHDKKPDCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1140.27
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VJBDOTLBLPVVTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.77, ALogP 4.78, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: NSDZFLXBNKXMCV-ZWQYVBCNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Hamster isolated trachea(HT) assay.
Measurement: Kd = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1047.23
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MULBSGRUZZRZRP-CNPLJXGKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1054.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
InChIKey: KYJHQSMYCIORJD-JXTWLXLKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1011.11
Compound (SMILES): N#CC1(c2ccc(F)cc2)CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: YVYVBMJSGUJZBA-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.52, ALogP 3.41, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@@H]2CCCNC2)c2ccccc12
InChIKey: XHHLNSWTGQCLAS-MHZLTWQESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to reverse Neuropeptide Y receptor type 1-induced inhibition of forskolin-induced inhibition of forskolin-stimulated cAMP
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 591.24, ALogP 6.79, HBA 6, HBD 1, PSA 49.74, QED 0.25
Compound (SMILES): O=C1NC=C(C(=O)NCCCN2CCC(O)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: HFLJPWVGDQIPJB-JOCHJYFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.51, ALogP 2.83, HBA 4, HBD 4, PSA 93.7, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: JZDHUJAFXGNDSB-WHFBIAKZSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 218.21, ALogP -1.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DNUSSGXYBREKAM-RANNHXKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1101.23
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: UUTGTTDZMUFZGA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: ZCDDPEAAEDRNJF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2)n(-c2ccccc2)c(=O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: JICSUTQEGNUBOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.56, ALogP 5.45, HBA 4, HBD 0, PSA 30.17, QED 0.43
Compound (SMILES): CC(C)OC(=O)C(O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: XYGPJCYTYWXAFA-BNCKCNCLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of human plasma renin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 683.81, ALogP 2.74, HBA 8, HBD 4, PSA 162.95, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)N/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: PHIVDHYJHQIRIB-WOCDQNSKSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Affinity for GST-Fyn-SH2 domain in ELISA
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 895.81, ALogP 0.41, HBA 13, HBD 13, PSA 384.85, QED 0.04
Compound (SMILES): Cc1c(-c2ccccc2)n(C)c(=O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: BXEHOLVBINGZIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.49, ALogP 4, HBA 4, HBD 0, PSA 30.17, QED 0.7
Compound (SMILES): O=C(Nc1nccc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: FDQXLORJWMWFGU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.46, ALogP 4.02, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): N#Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: QCNCXPPJUJSUHJ-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 504.54, ALogP 3.14, HBA 5, HBD 3, PSA 121.05, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MUFXDFWAJSPHIQ-XDTLVQLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 294.35, ALogP 0.88, HBA 4, HBD 4, PSA 112.65, QED 0.6
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 474.34, ALogP 5.1, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCCCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: MDUGTPMCNLQBPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 451.79, ALogP 5.84, HBA 4, HBD 2, PSA 58.95, QED 0.35
Compound (SMILES): CCCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: ARUKUAWRYPZUPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.76, ALogP 5.45, HBA 4, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): CCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: OIYSBANBFORQTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 423.73, ALogP 5.06, HBA 4, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LIBMVZSNXFIDIR-PDSARRMPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 1041.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: IWSUNBYVEYOHFF-PEURKWGASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1109.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: HECLSELVNRJUPJ-STTPMUQHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 1110.24
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCCc4ccccc4)CC3)C1CO2
InChIKey: WYFPZXUWZCKNMJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 451.57, ALogP 3.07, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): N=C(N)c1ccc(N2CCCCN(c3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: XPIYAMCDVRTICO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin.
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 350.43, ALogP 2.48, HBA 3, HBD 4, PSA 123.29, QED 0.5
Compound (SMILES): N=C(N)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: QPPHMYQNDNAZMQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin.
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 351.45, ALogP 2.76, HBA 3, HBD 4, PSA 94.24, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WUUQGHJQVDMUAT-YYGGXQSLSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Affinity for GST-Fyn-SH2 domain in ELISA
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 843.84, ALogP 0.21, HBA 12, HBD 12, PSA 355.39, QED 0.05
Compound (SMILES): CC(C)C(=O)Oc1cccc(OC(=O)C(C)C)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: ZYGZRMMSJAKXOS-UXCMTWRGSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 3551.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 733.67, ALogP 6.14, HBA 8, HBD 2, PSA 156.38, QED 0.16
Compound (SMILES): N=C(N)c1cccc(N2CCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: WQVRWEUKPWWBBM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of thrombin.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 391.52, ALogP 3.27, HBA 3, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: WTUXQGQYRAGZCP-YZNIXAGQSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 632.57, ALogP 4.72, HBA 5, HBD 2, PSA 124.09, QED 0.35
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C(N)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: WOZSUXNJFSSYJW-CUBQBAPOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 24.32 nM (pChEMBL 7.610000133514404)
Descriptors: MW 604.51, ALogP 4.11, HBA 5, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): O=C1NC=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)N1
InChIKey: ZMXFHYHEZZYYHG-JOCHJYFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 455.51, ALogP 2.98, HBA 4, HBD 3, PSA 86.36, QED 0.56
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cc(C#N)ccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VOKWLPMZPWNTFX-LSYYVWMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 604.49, ALogP 5.03, HBA 5, HBD 2, PSA 127.57, QED 0.37
Compound (SMILES): O=C(Nc1ccccn1)NC1CCN(Cc2ccccc2)CC1
InChIKey: HHAUXZNBXXZIOV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 310.4, ALogP 2.87, HBA 3, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: FBRUCPZAISLOOV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.41, ALogP 3.47, HBA 2, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)CC(NC(=O)CNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: IRASJBKLPWXCBM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.48, ALogP 0.39, HBA 8, HBD 4, PSA 160.13, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of [3H]pyrilamine binding to Histamine H1 receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): C#CCNC(C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: HYJOVEQOBWVFPG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human Matrix metalloprotease-2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 388.45, ALogP 1.74, HBA 6, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): Cc1c(-c2ccccc2)nc(O)n1C1CCN(CCc2ccccc2)CC1
InChIKey: GIYXEZZPINFSPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 361.49, ALogP 4.44, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: YIWFXZNIBQBFHR-LURJTMIESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 212.21, ALogP -1.52, HBA 4, HBD 4, PSA 121.1, QED 0.47
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: KQUFPVZMSZOANN-AREMUKBSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 541.57, ALogP 3.62, HBA 5, HBD 3, PSA 106.49, QED 0.42
Compound (SMILES): N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=C(C(F)(F)F)NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
InChIKey: PSQXMJPYXNSOJY-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1B adrenergic receptor stably expressed in LM cells.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.52, ALogP 4.53, HBA 4, HBD 3, PSA 97.26, QED 0.34
Compound (SMILES): O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VVQSDIAXLRLSBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D3 (hD3) stably expressed in HEK393 cell lines
Measurement: Ki > 4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 337.42, ALogP 2.79, HBA 3, HBD 2, PSA 61.44, QED 0.9