lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)CC)c1ccccc1
InChIKey: SAYKATHOIVRMKF-INIZCTEOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 3.33, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)nc2)C2CCC(CC1)N2
InChIKey: GGSJOBXYOUMOBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)cc1
InChIKey: DLXVXPFIHYDBQL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.5, ALogP 4.29, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCCCN(CCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: NZEWVZPKBCYGKR-IGKWTDBASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 584.65, ALogP 2.28, HBA 6, HBD 5, PSA 174.37, QED 0.17
Compound (SMILES): CCC(C)C(NC(=O)c1ccc(CNC)cc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1
InChIKey: POMPAVNXKGHLHK-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 552.76, ALogP 3.58, HBA 5, HBD 5, PSA 119.56, QED 0.19
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(C)CC
InChIKey: MXRQZKWWIRPFEA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 587.81, ALogP 2.23, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)cc1OC
InChIKey: IPQSEKMUUNQIQD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 764.9, ALogP 7.04, HBA 10, HBD 0, PSA 104.59, QED 0.11
Compound (SMILES): COc1ccc2c(c1)/C(=N/CCc1ccc(C)cc1)N=C2NCCc1ccc(C)cc1
InChIKey: FZBLHXZTCWYRSV-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.55, ALogP 4.89, HBA 3, HBD 1, PSA 45.98, QED 0.6
Compound (SMILES): CN(C)CCOc1ccc2c(c1)/C(=N/CCc1ccc(F)cc1)N=C2NCCc1ccc(F)cc1
InChIKey: UQDGSSKDQFXPNI-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 476.57, ALogP 4.49, HBA 4, HBD 1, PSA 49.22, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: KYHOHJBCGGKDLL-STQMWFEESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal Nitric oxide synthase enzyme (nNOS)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.41, ALogP -0.91, HBA 7, HBD 4, PSA 174.97, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CSHJCRKHBQNUTR-NUFMZFPJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2(C)CC2(Cl)Cl)cc1
InChIKey: RKRHFJADZOJHBH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 681.56, ALogP 6.5, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CC1C(=O)c2nc(CCCN3N=CCCC3=O)[nH]c2N(C)C1=O
InChIKey: XYXWLAXBEXOBHE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 0.75, HBA 5, HBD 1, PSA 98.73, QED 0.83
Compound (SMILES): CC1C(=O)c2nc(CCN3N=CCCC3=O)[nH]c2N(C)C1=O
InChIKey: PDCURTUQJCPAJQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.32, ALogP 0.36, HBA 5, HBD 1, PSA 98.73, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(I)c(c34)C[C@H]2N(C)C1
InChIKey: OBCUQRYIGTWROI-SJKOYZFVSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 449.34, ALogP 3.51, HBA 2, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): Cc1c(C)n(Cc2ccc(Br)cc2)c2ncnc(N)c12
InChIKey: DOPIIXXHQDJTBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.22, ALogP 3.44, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): Nc1ncnc2c1ccn2-c1ccccc1
InChIKey: HSKDJAAEBMULSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 210.24, ALogP 2, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): Cc1[nH]c2ncnc(O)c2c1C
InChIKey: WDLIZNULNYTMOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 163.18, ALogP 1.28, HBA 3, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nn[nH]n4)cc23)CC1
InChIKey: WSVJLBOEXBDQNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.54, ALogP 3.15, HBA 6, HBD 2, PSA 94.97, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)c(OC)c1OC
InChIKey: CTPOZVITFCJCLL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 748.85, ALogP 6.75, HBA 10, HBD 0, PSA 104.59, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCCC(=O)O)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: KVYXGCNCFPIESF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 751.71, ALogP 7, HBA 9, HBD 1, PSA 123.43, QED 0.14
Compound (SMILES): O=C(c1nc2ccccc2n1Cc1ccc(F)cc1)C1CCN(CCC2(c3ccc4c(c3)OCO4)CCN(C(=O)c3ccc(Cl)cc3Cl)C2)CC1
InChIKey: QPFYLKDZMPQIPZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 727.66, ALogP 8.03, HBA 7, HBD 0, PSA 76.9, QED 0.14
Compound (SMILES): Oc1ncnc2c1c1ccccc1n2-c1ccccc1
InChIKey: ZXMGBUXZYPSVIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 261.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): Cc1ccc2c(N=[N+]=[N-])cc(-c3ccccc3)nc2n1
InChIKey: IETPREWZQKFTDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP 4.55, HBA 3, HBD 0, PSA 74.54, QED 0.39
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(Br)o2)cc1
InChIKey: WNYLIIWRLGEPDO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 703.54, ALogP 6.58, HBA 8, HBD 1, PSA 116.2, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCOC)cc1
InChIKey: PPWHZKADGPDDCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.66, ALogP 4.95, HBA 8, HBD 1, PSA 112.29, QED 0.24
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC)cc1
InChIKey: KQJQNVZAJRKQLW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 616.66, ALogP 4.95, HBA 8, HBD 1, PSA 112.29, QED 0.24
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCCCN)cc1
InChIKey: CBCSBEOTLXHMAV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 643.73, ALogP 5.43, HBA 8, HBD 2, PSA 129.08, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCC(=O)O)cc1
InChIKey: KDMXTHPIIMPHJG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 644.67, ALogP 5.17, HBA 8, HBD 2, PSA 140.36, QED 0.2
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)cc1)c1ccccc1
InChIKey: GHSJAVKLOCHEIG-NRFANRHFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.52, ALogP 4.38, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): CCC(C)N(CC(=O)N(CC(=O)NO)C(C)C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HMBQNWFTVVKUNW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 456.54, ALogP 3.85, HBA 5, HBD 3, PSA 111.21, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1
InChIKey: QLFGNZRFLMFTDF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.5, ALogP 3.77, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1
InChIKey: ASKBFNKCMLTGPX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 380.47, ALogP 3.73, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: UGGBROYYZSXTRR-NRFANRHFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.52, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CCCC1C(=O)c2nc(CCCCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O
InChIKey: YUGXYSSLOLZSHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.88, ALogP 2.48, HBA 5, HBD 1, PSA 98.73, QED 0.57
Compound (SMILES): CCCC1C(=O)c2nc(CCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O
InChIKey: JFOACVUUCGYIAZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.82, ALogP 1.7, HBA 5, HBD 1, PSA 98.73, QED 0.8
Compound (SMILES): CCc1c(-c2ccccc2)nc(C(C)C)c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: PCUFTSDAUDMWJS-GJICFQLNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 509.51, ALogP 5.66, HBA 4, HBD 3, PSA 107.72, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2)CCCC1CN(C)C
InChIKey: QSTVUAOHUFOUFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.53, ALogP 3.87, HBA 5, HBD 0, PSA 51.54, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2)nc(C(C)C)c(CCP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: VLIIGXSDLKZYDD-GJICFQLNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 499.52, ALogP 5.64, HBA 4, HBD 3, PSA 107.72, QED 0.31
Compound (SMILES): CCCC1C(=O)c2nc(CN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O
InChIKey: AGFQHLWEUXNUPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 351.79, ALogP 1.66, HBA 5, HBD 1, PSA 98.73, QED 0.83
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)CC1CCCCC1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZKLCONPPRUQRBP-YILJZHMHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1373.67
Compound (SMILES): Cc1ccc(C[C@H](N)CNCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)cc1
InChIKey: MVVASLBYFFXKLS-NQVOXGLYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1381.65
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+]
InChIKey: IQFVPQOLBLOTPF-HKXUKFGYSA-L
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase isolated from squid head ganglia
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): CC[C@@](C)(CO)CNC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: MLGNCAXDEPBXNR-YIFZBPKDSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.49, ALogP 2.56, HBA 3, HBD 3, PSA 68.36, QED 0.76
Compound (SMILES): NCC[C@H](N)C(=O)N1CCCCC1
InChIKey: RKBKYSFKXFKBBM-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 185.27, ALogP -0.32, HBA 3, HBD 2, PSA 72.35, QED 0.63
Compound (SMILES): NCCCCC(NC(=O)OCc1ccccc1)C(=O)N1CCCCC1
InChIKey: LNVWOJGOXJFEIJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.46, ALogP 2.42, HBA 4, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): NCCCC(N)C(=O)N1CCCCC1
InChIKey: DTQUBNMARYWEPV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of porcine Dipeptidylpeptidase II.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 199.3, ALogP 0.07, HBA 3, HBD 2, PSA 72.35, QED 0.67
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2(C)SCCS2)cc1
InChIKey: LIENBRWYZMHTGD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 676.81, ALogP 6.11, HBA 9, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): Cc1ccc2c(S)cc(-c3ccccc3)nc2n1
InChIKey: VXQCNUDURSVDNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 252.34, ALogP 3.89, HBA 3, HBD 1, PSA 25.78, QED 0.66
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: USYVLFNTOOQIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2C(F)(F)F)cc1
InChIKey: GOORPKDJWMFHLB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 702.68, ALogP 7.25, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Br)cc1
InChIKey: PGSBRAGBLSJPGR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 713.58, ALogP 6.99, HBA 7, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: KNTYZUJZCJPYJF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 703.57, ALogP 7.54, HBA 7, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCN(CC(=O)N(CC(=O)NO)C(C)CC)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OHBUDNXYSLNZHZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 470.57, ALogP 4.25, HBA 5, HBD 3, PSA 111.21, QED 0.32
Compound (SMILES): CCCC1C(=O)c2nc(CCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O
InChIKey: GVANALCCWSDROI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.47, ALogP 2.55, HBA 5, HBD 1, PSA 98.73, QED 0.74
Compound (SMILES): CC(C)c1nc(-c2ccccc2)c(C(C)C)c(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: ABUPGTKDOUDUMJ-MQWQBNKOSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 523.54, ALogP 6.22, HBA 4, HBD 3, PSA 107.72, QED 0.24
Compound (SMILES): CCCC1C(=O)c2nc(CN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O
InChIKey: SYLDQNAOMRMZAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.45, ALogP 2.51, HBA 5, HBD 1, PSA 98.73, QED 0.79
Compound (SMILES): CCCC1C(=O)c2nc(CCCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O
InChIKey: FWXVKFZRDWTOMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.85, ALogP 2.09, HBA 5, HBD 1, PSA 98.73, QED 0.76
Compound (SMILES): CCc1c(-c2ccccc2)nc(C(C)C)c(CCP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: XTWRPVCHVYYFGU-GJICFQLNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.55, ALogP 5.89, HBA 4, HBD 3, PSA 107.72, QED 0.28
Compound (SMILES): CCc1c(-c2ccccc2)nc(C(C)C)c(/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: GNIJUZHVAFMZDW-CFVHDWIXSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 511.53, ALogP 6.32, HBA 4, HBD 3, PSA 107.72, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2-c1ccccc1
InChIKey: FABJUPBKTNSICQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.4, ALogP 3.74, HBA 3, HBD 0, PSA 17.4, QED 0.71
Compound (SMILES): CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-].[Li+].[Li+]
InChIKey: JCUAPHQYBWWISR-XBNHNSCNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 483.48, ALogP 5.75, HBA 4, HBD 3, PSA 107.72, QED 0.33
Compound (SMILES): Nc1ncnc2c1c1ccccc1n2-c1ccccc1
InChIKey: JURZSYXKQPEMCD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): Nc1ncnc2c1c1c(n2-c2ccccc2)CCCC1
InChIKey: ZBIUNPVYINOLQB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 264.33, ALogP 2.88, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): c1ccc(-n2c3ccccc3c3c(NC4CCCCC4)ncnc32)cc1
InChIKey: TWLVBJQUFAIBDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 342.45, ALogP 5.32, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): NNc1ncnc2c1c1ccccc1n2-c1ccccc1
InChIKey: XJACLVBUCKYFEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 275.31, ALogP 2.86, HBA 5, HBD 2, PSA 68.76, QED 0.44
Compound (SMILES): Cc1ccc2c(NN)cc(-c3ccccc3)nc2n1
InChIKey: CWTSAOIACWWXPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 2.89, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccc(Cl)c2Cl)cc1
InChIKey: LQLOVKYYMGPNEF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 703.57, ALogP 7.54, HBA 7, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: WFPJYSLLXXXCLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 724.81, ALogP 7.75, HBA 7, HBD 1, PSA 103.06, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1
InChIKey: NIOFBGYJFARBSF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 654.75, ALogP 6.89, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1COP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: PBXRPHWRXNWAHT-FAVHNTAZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.44, ALogP 4.71, HBA 5, HBD 3, PSA 116.95, QED 0.39
Compound (SMILES): CC1C(=O)c2nc(CN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O
InChIKey: KMRUSCZSVXHCGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.74, ALogP 0.88, HBA 5, HBD 1, PSA 98.73, QED 0.82
Compound (SMILES): CC1C(=O)c2nc(CCCCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O
InChIKey: FKXAVZKNYDZKJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.82, ALogP 1.7, HBA 5, HBD 1, PSA 98.73, QED 0.63
Compound (SMILES): CCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: LKPDQDJZDVIQEG-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): N/C(=N\CCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O)N[N+](=O)[O-]
InChIKey: XXKULJNZGSAAEW-RYUDHWBXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible Nitric Oxide Synthase
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 366.38, ALogP -1, HBA 6, HBD 5, PSA 185.97, QED 0.11
Compound (SMILES): CC1C(=O)c2nc(CCCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O
InChIKey: JBPFCGVEZXYCEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 407.47, ALogP 2.55, HBA 5, HBD 1, PSA 98.73, QED 0.59
Compound (SMILES): CC(C)c1nc(C2CC2)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: RCYNPPOUYUIZAP-JPKZNVRTSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 445.43, ALogP 4.3, HBA 4, HBD 3, PSA 107.72, QED 0.43
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: ZNRJXSHXWJKTGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 286.36, ALogP 2.77, HBA 4, HBD 1, PSA 65.09, QED 0.74
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: VXOGQYINQCILPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 1, PSA 68.33, QED 0.75
Compound (SMILES): CCCc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: QSIMKGFSGDCQSI-DEDYPNTBSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.4, ALogP 4.42, HBA 4, HBD 0, PSA 40.05, QED 0.71
Compound (SMILES): COc1cc(/C=N/c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIKey: BNJVKTRSEJDNPE-UDWIEESQSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.4, ALogP 4.59, HBA 4, HBD 0, PSA 40.05, QED 0.73
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YOZFGFQUBUJIAN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.41, ALogP 3.4, HBA 5, HBD 3, PSA 104.73, QED 0.45
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cc(Br)cc3[nH]ccc23)cc1
InChIKey: YHVWNYYEHCSBQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.24, ALogP 3.31, HBA 3, HBD 3, PSA 87.98, QED 0.62
Compound (SMILES): CNc1cc(Br)cc(NS(=O)(=O)c2ccc(N)cc2)c1
InChIKey: DUZZKSKYSWBUBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.25, ALogP 2.87, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): Nc1ncnc2c1c(C(=O)O)c(C(=O)O)n2-c1ccccc1
InChIKey: JTRQPFRVDMIWIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 298.26, ALogP 1.4, HBA 6, HBD 3, PSA 131.33, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(C=O)c(C=O)n2-c1ccccc1
InChIKey: CGGSFDOPEOKOHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.26, ALogP 1.63, HBA 6, HBD 1, PSA 90.87, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C([O-])C[C@@H](O)CP(=O)([O-])OCc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C1CC1.[Na+].[Na+]
InChIKey: XXLPHMGOSURCRF-FAVHNTAZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.45, ALogP 4.97, HBA 5, HBD 3, PSA 116.95, QED 0.35
Compound (SMILES): CCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: ATSMWXUVNXRYAN-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 259.39, ALogP 1.04, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): CCNC1CC(C)C(O)C(O)C1O
InChIKey: AWNXRLQSHNQYNX-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 189.25, ALogP -0.91, HBA 4, HBD 4, PSA 72.72, QED 0.45
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-].[Li+].[Li+]
InChIKey: VYYJNGZQZMKARF-XBNHNSCNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 483.48, ALogP 5.75, HBA 4, HBD 3, PSA 107.72, QED 0.33
Compound (SMILES): CC1C(=O)c2nc(CCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O
InChIKey: SAPRVVAXKGNCFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 379.42, ALogP 1.77, HBA 5, HBD 1, PSA 98.73, QED 0.82
Compound (SMILES): CCCC1C(=O)c2nc(CCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O
InChIKey: XEMFQUWAERJFSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 421.5, ALogP 2.94, HBA 5, HBD 1, PSA 98.73, QED 0.7
Compound (SMILES): CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: WZSNRWAVRRMNSG-JPKZNVRTSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.47, ALogP 4.72, HBA 4, HBD 3, PSA 107.72, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HZVYDMKAAHZAMV-LJDWDNFTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DWRSIXNLCWVMLR-GAQYKUSUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1000.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c(C)c(C)c(C)c(C)c1C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: REJULBLUQJYXRX-DEBWCNEESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 918.15, ALogP 4.12, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC
InChIKey: WNPKGWVHMDSGQK-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 287.36, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccccc2C(=O)NO)cc1
InChIKey: UNYWJVNGOZMHAU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 1.62, HBA 5, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(c2ccccc2)CC1
InChIKey: RGHANNJVNFHOMO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.44, ALogP 2.37, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3C(=O)NO)C2)cc1
InChIKey: SCJDSSFAEYTLGW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.46, ALogP 1.01, HBA 6, HBD 3, PSA 125.04, QED 0.47
Compound (SMILES): CC(C)c1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: CVMIZUYTRHKVEV-JPKZNVRTSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 487.49, ALogP 5.15, HBA 5, HBD 3, PSA 107.72, QED 0.31
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GFFCZDIKQXMLDH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 702.68, ALogP 7.25, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccoc2)cc1
InChIKey: XGHGJYYEMSDPFJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 624.64, ALogP 5.82, HBA 8, HBD 1, PSA 116.2, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cccn2C)cc1
InChIKey: MDWZSHJNBJBDCC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 637.68, ALogP 5.57, HBA 8, HBD 1, PSA 107.99, QED 0.22
Compound (SMILES): CS(=O)(=O)c1nc(S(C)(=O)=O)c2c3c(n(-c4ccccc4)c2n1)CCCC3
InChIKey: UZVOYWNADCYGFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 405.5, ALogP 2.11, HBA 7, HBD 0, PSA 98.99, QED 0.49
Compound (SMILES): CSc1nc(SC)c2c3c(n(-c4ccccc4)c2n1)CCCC3
InChIKey: MENHLHCFCRIRNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 341.51, ALogP 4.74, HBA 5, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VUEGYUOUAAVYAS-JGGQBBKZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 348.47, ALogP 1.28, HBA 3, HBD 2, PSA 68.44, QED 0.88
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C
InChIKey: DHMRDBMKJIHQOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 260.34, ALogP 2.45, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c(C(C)C)n1.[Na+].[Na+]
InChIKey: ZXNVMDVEWBYTHN-ZEECNFPPSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.39, ALogP 3.73, HBA 4, HBD 3, PSA 107.72, QED 0.49
Compound (SMILES): CC(C)c1nc(C(c2ccccc2)c2ccccc2)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: NTZHZEXUXKLNNK-KFSCGDPASA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 571.59, ALogP 6.61, HBA 4, HBD 3, PSA 107.72, QED 0.15
Compound (SMILES): C=Cc1ccccc1/C=C/OCC(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NCCCC)c1ccccc1
InChIKey: KGGLSCVUGVVASG-HTXNQAPBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 549.71, ALogP 4.37, HBA 5, HBD 4, PSA 116.76, QED 0.17
Compound (SMILES): CC(C)CNCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: VSOFGOCICATFNL-VVULHBRKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1347.59
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCC1CCCCC1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKDBNKAQIRMZBG-UVDGFCMYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1387.66
Compound (SMILES): Cc1ccc(CNCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)cc1
InChIKey: MEPSQOOWEQUSDG-JDSHJPIKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1395.64
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-XGRCMKMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92