lovingscience/chembl-v37-raw-activities huggingface dataset:
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1021.15
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1OC
InChIKey: PMVWESVPNZPORP-SVBPBHIXSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.66, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.31
Compound (SMILES): N/C(S)=N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: ZCUMFDMDQURMSL-VIZOYTHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.2, ALogP 3.29, HBA 3, HBD 2, PSA 63.88, QED 0.39
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 981.08, ALogP -0.48, HBA 11, HBD 14, PSA 391.43, QED 0.02
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCC(c2ccc(O)cc2)C3)c(Cl)cc1Cl
InChIKey: UMCBFQNRSMSXAY-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Antibacterial activity against UDP-MurNAc-pentapeptide synthetase from Streptococcus pneumoniae.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 578.54, ALogP 6.19, HBA 6, HBD 2, PSA 110.5, QED 0.35
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 constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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 constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
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 constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 252.32, ALogP 5.04, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): N=C(S)N/N=C/c1ccccc1C(F)(F)F
InChIKey: IVJQRNPGHXNEJE-LHHJGKSTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 2.49, HBA 2, HBD 3, PSA 48.24, QED 0.32
Compound (SMILES): N/C(S)=N/N=C/c1cc(Cl)cc(Cl)c1
InChIKey: OTKIBPHYGDDNDE-UUILKARUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 248.14, ALogP 2.57, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): N/C(S)=N/N=C/c1cccc(Cl)c1Cl
InChIKey: MUEBZTOJMDYECK-UUILKARUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.14, ALogP 2.57, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ALZVPLKYDKJKQU-XVKPBYJWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Biological activity was measured against Angiotensin I converting enzyme
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 252.27, ALogP -0.15, HBA 4, HBD 4, PSA 112.65, QED 0.58
Compound (SMILES): COc1cccc(-c2cccc(NC3=NCCN3)c2C)c1
InChIKey: TXGBOXITEIMPJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 281.36, ALogP 3.04, HBA 4, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: IWOQWCKSTOAOMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.63, ALogP 4.64, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): N=C(S)N/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GRPYYHAXCDMFBU-JJPRUIFNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 315.24, ALogP 3.51, HBA 2, HBD 3, PSA 48.24, QED 0.25
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.57, ALogP 4.46, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CCC(CC)N1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1
InChIKey: NHMIHQZMBYIQSR-MUPNWXRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 622.87, ALogP 2.99, HBA 8, HBD 3, PSA 128.28, QED 0.32
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 550.59, ALogP 3.96, HBA 5, HBD 1, PSA 103.47, QED 0.53
Compound (SMILES): COc1ccc(-c2cccc(NC3=NCCN3)c2C)c(OC)c1
InChIKey: QCFVZYVSAGZVRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 311.39, ALogP 3.05, HBA 5, HBD 2, PSA 54.88, QED 0.91
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]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
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]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 436.77, ALogP 6.34, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4ccnc4)cc3n2n1
InChIKey: OGYXLABVZQGQHU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.24, ALogP 1.89, HBA 8, HBD 2, PSA 118.43, QED 0.56
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 488.5, ALogP 2.86, HBA 5, HBD 5, PSA 135.96, QED 0.26
Compound (SMILES): CN[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: DBPSXGXUBBENDT-OAHLLOKOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.4, ALogP 1.35, HBA 6, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BRZKFEHVZLVFIJ-ZEQRLZLVSA-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 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 547.46, ALogP 4.63, HBA 4, HBD 2, PSA 103.78, QED 0.43
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Affinity for GST-Lck-SH2 domain in ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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: Binding affinity to p60 src SH2 domain.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Affinity for GST-Lck-SH2 domain in ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory concentration against neutral endopeptidase
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: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.77, ALogP 3.88, HBA 6, HBD 2, PSA 68.3, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc(OC)cc5)cc4)OCCCO3)CC2)CC1
InChIKey: PQRQGBWRFLYCFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity at human cloned acetylcholine receptor M2 in CHO cells.
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 572.72, ALogP 4.45, HBA 8, HBD 0, PSA 94.61, QED 0.48
Compound (SMILES): O=C(N[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO)c1ccncc1
InChIKey: CSOXBXQTKUQXJU-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.47, ALogP 1.95, HBA 7, HBD 3, PSA 134.69, QED 0.36
Compound (SMILES): CCCCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: UPQVZWJFKAITKW-HUUCEWRRSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.5, ALogP 2.04, HBA 4, HBD 2, PSA 89.95, QED 0.26
Compound (SMILES): N#Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIKey: QPZMNXQBHCXEKU-DQEYMECFSA-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 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 572.47, ALogP 4.5, HBA 5, HBD 2, PSA 127.57, QED 0.41
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
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]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
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), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonist activity against Tachykinin receptor 2 was measured by Rabbit pulmonary artery(RPA) assay.
Measurement: Kd = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1114.27
Compound (SMILES): Nc1cc2c(cc1[N+](=O)[O-])nc(O)c1nc(C(=O)O)nn12
InChIKey: UECUSUHFDSPKQQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 290.2, ALogP 0.17, HBA 9, HBD 3, PSA 169.77, QED 0.34
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: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 346.75, ALogP 4.85, HBA 6, HBD 0, PSA 68.96, QED 0.63
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc([N+](=O)[O-])c(N)cc3n2n1
InChIKey: GGRJEKBVVSTFIJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 318.25, ALogP 0.65, HBA 10, HBD 2, PSA 158.77, QED 0.31
Compound (SMILES): Cn1nc(-c2ccc(/C=N/N=C(/N)S)s2)cc1C(F)(F)F
InChIKey: JGLNNLSEGJOSBP-FZSIALSZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.36, ALogP 2.75, HBA 5, HBD 2, PSA 68.56, QED 0.39
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 renin from human
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 649.79, ALogP 2.54, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): NCCCC[C@H](N)C(=O)NCC(=O)O
InChIKey: HGNRJCINZYHNOU-LURJTMIESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 203.24, ALogP -1.36, HBA 4, HBD 4, PSA 118.44, QED 0.38
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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 146.15, ALogP -1.47, HBA 3, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: VCJSQPUBQACCSW-ZIAGYGMSSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.47, ALogP 1.65, HBA 4, HBD 2, PSA 89.95, QED 0.27
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]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.32, ALogP 0.49, HBA 4, HBD 4, PSA 112.65, QED 0.61
Compound (SMILES): CCCC[C@@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(C)N(O)C=O
InChIKey: OFWLYSVIODDFPQ-ILMHWDKJSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.47, ALogP 1.65, HBA 4, HBD 2, PSA 89.95, QED 0.38
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 500.57, ALogP 4.46, HBA 3, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)N(C)CCN(C)Cc2ccccc2OC)C1
InChIKey: IDVQINSMOIOUOV-QNGWXLTQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 698.95, ALogP 7.33, HBA 5, HBD 0, PSA 79.88, QED 0.14
Compound (SMILES): N/C(S)=N/N=C/c1cccn1S(=O)(=O)c1ccccc1
InChIKey: RZZJDOPYLCTQQT-NTEUORMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.39, ALogP 1.3, HBA 5, HBD 2, PSA 89.81, QED 0.39
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: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro for binding affinity against human cholecystokinin type A receptor.
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 591.71, ALogP 5.61, HBA 5, HBD 1, PSA 98.84, QED 0.27
Compound (SMILES): COc1ccccc1-c1ccc(/C=N/N=C(/N)S)o1
InChIKey: MXKJCNFTIDZGTH-OVCLIPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 275.33, ALogP 2.53, HBA 4, HBD 2, PSA 73.11, QED 0.39
Compound (SMILES): O=C(O)Cn1ccc(C(=O)c2ccccc2)c1
InChIKey: NFEXRSVGIRNYEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity of compound against rat lens aldose reductase
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)N(C)CCN(C)C)C1
InChIKey: QBEMOEIRUZZYTR-HKBQPEDESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 592.83, ALogP 5.75, HBA 4, HBD 0, PSA 70.65, QED 0.26
Compound (SMILES): CC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: OBNGSAHGLGCZEX-GHMZBOCLSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.39, ALogP 0.48, HBA 4, HBD 2, PSA 89.95, QED 0.41
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)c(N)cc3n2n1
InChIKey: GBMMVXNZDSANAE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 341.25, ALogP 1.76, HBA 8, HBD 2, PSA 115.63, QED 0.54
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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 146.15, ALogP -1.47, HBA 3, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): C[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: PBWGTPRJVMWLJS-NXEZZACHSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 287.36, ALogP 0.09, HBA 4, HBD 2, PSA 89.95, QED 0.41
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-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 = 0.52 nM (pChEMBL 9.279999732971191)
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]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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: Tested for inhibition of Epidermal growth factor receptor from A431 vulval squamous carcinoma cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 56 nM (pChEMBL 7.25)
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
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]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.77, ALogP 4.78, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)c([N+](=O)[O-])cc3n2n1
InChIKey: PXDCYTGCVDDVAK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 343.18, ALogP 1.61, HBA 8, HBD 2, PSA 143.75, QED 0.53
Compound (SMILES): O=C(O)c1ccn(-c2cc3c(cc2C(F)(F)F)nc(O)c2nc(C(=O)O)nn23)c1
InChIKey: ICSNMCAHMCVSOB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 407.26, ALogP 2.19, HBA 8, HBD 3, PSA 142.84, QED 0.47
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), 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 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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 497.52, ALogP 3.41, HBA 4, HBD 3, PSA 97.26, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1OC
InChIKey: HBIOMAPVVGQHSB-OALUTQOASA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 533.61, ALogP 0.44, HBA 7, HBD 4, PSA 186.64, QED 0.18
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: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 488.51, ALogP 2.83, HBA 4, HBD 4, PSA 93.7, QED 0.45
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)N(C)CCN(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: RDKQAVZIXBHKDK-QNGWXLTQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 804.92, ALogP 9.36, HBA 4, HBD 0, PSA 70.65, QED 0.11
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)N(C)CCN(C)Cc2cc(C)cc(C)c2)C1
InChIKey: QSSWXHSQMGICOW-KDXMTYKHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 696.98, ALogP 7.94, HBA 4, HBD 0, PSA 70.65, QED 0.14
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)N(C)CCN(C)Cc2ccccc2)C1
InChIKey: UVOURRFWHVVQKI-QNGWXLTQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 668.93, ALogP 7.32, HBA 4, HBD 0, PSA 70.65, QED 0.15
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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 218.21, ALogP -1.23, HBA 4, HBD 4, PSA 129.72, QED 0.44
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCNC(C)=O)C1
InChIKey: SIGYSNVKOFSFML-PMERELPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-Substance P binding to human NK1 receptors in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 592.79, ALogP 4.99, HBA 4, HBD 2, PSA 105.3, QED 0.3
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), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1101.23
Compound (SMILES): Cc1c(-c2cccc(Cl)c2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: UUTGTTDZMUFZGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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 renin from human
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Affinity for GST-Lck-SH2 domain in ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.46, ALogP 4.02, HBA 3, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): CC(C)CN1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1
InChIKey: MKOFHUCSPZPDFD-UZSVIBPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit HIV-1 protease
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 608.85, ALogP 2.45, HBA 8, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4cnnc4)cc3n2n1
InChIKey: VRISTXPZDRSPLH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 365.23, ALogP 1.28, HBA 9, HBD 2, PSA 131.32, QED 0.54
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Evaluated for the ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
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), Homo sapiens
UniProt: P12821
Assay: Inhibition against ACE.
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: Inhibition of Very late antigen-4 (VLA-4) expressing human leukemia cells (HL-60) aggregation with human Vascular cell adhesion molecule-1 (VCAM-1) expressing chinese hamster ovary (CHO) cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.34, ALogP 5.1, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)NCC(=O)N(C)C
InChIKey: GQIUCCDEQLPHIX-SNVBAGLBSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.33, ALogP -0.16, HBA 4, HBD 2, PSA 89.95, QED 0.35
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]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 451.79, ALogP 5.84, HBA 4, HBD 2, PSA 58.95, QED 0.35