lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BRQLNASGHKQEIB-KVBYWJEESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 849.99, ALogP 0.31, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SMOLPOMQFBNJFJ-ZPGRZCPFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 849.99, ALogP 0.61, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KJIJKOIUSIULPV-QOEXFKEZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 864.02, ALogP 0.7, HBA 8, HBD 9, PSA 277.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UFTHOJUCAJELPF-FSEITFBQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 864.02, ALogP 0.7, HBA 8, HBD 9, PSA 277.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IFVMGZUEGABMFC-BCRBLDSWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 864.02, ALogP 1, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
InChIKey: TVMHBSODLWMMMV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as reduction in IL-1beta release by ELISA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 4, PSA 111.13, QED 0.53
Compound (SMILES): Fc1ccc2c(C3=CCN(CCc4coc5ccccc45)CC3)c[nH]c2c1
InChIKey: WVNFUIRFEIEFKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 360.43, ALogP 5.39, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCN(CCc4coc5ccccc45)CC3)c2c1
InChIKey: YCWVCIMQAUJVRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.45, ALogP 5.12, HBA 3, HBD 1, PSA 55.96, QED 0.54
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccccc45)CC3)c2c1
InChIKey: UQJKOGAIEZXISJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 360.43, ALogP 5.39, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): Clc1ccc2c(CCN3CC=C(c4c[nH]c5ccccc45)CC3)coc2c1
InChIKey: IUSZBOCLQGETQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.89, ALogP 5.9, HBA 2, HBD 1, PSA 32.17, QED 0.48
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCc4coc5cc(Cl)ccc45)CC3)c2c1
InChIKey: ZJRSMPPGDKKERJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.88, ALogP 6.04, HBA 2, HBD 1, PSA 32.17, QED 0.46
Compound (SMILES): CN(Cc1ccc(I)cc1)C(=O)c1cc(-c2ccc(F)cc2)c2ccccc2n1
InChIKey: WDSIUILPZMJHNU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat brain homogenates by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 496.32, ALogP 5.92, HBA 2, HBD 0, PSA 33.2, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(NCC3CCCO3)s2)s1
InChIKey: NPTAQBDOXYZRPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.43, ALogP 2.64, HBA 10, HBD 1, PSA 103.07, QED 0.63
Compound (SMILES): CCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: QEQSYHIYQPZYMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 303.39, ALogP 2.88, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): COc1ccc(CNc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)cc1
InChIKey: NZKBYLCWYHKFFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 381.46, ALogP 3.67, HBA 10, HBD 1, PSA 103.07, QED 0.49
Compound (SMILES): COCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: BEWZDJYSVBMQJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 319.39, ALogP 2.11, HBA 10, HBD 1, PSA 103.07, QED 0.47
Compound (SMILES): COc1ccc(CCNc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)cc1OC
InChIKey: IFYDDUABVTWOCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 425.52, ALogP 3.73, HBA 11, HBD 1, PSA 112.3, QED 0.4
Compound (SMILES): [O-][n+]1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: WEZKAVBVBABLRE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.41, ALogP 4.09, HBA 6, HBD 0, PSA 75.59, QED 0.33
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4ccccc4)nn23)cc1OCC1CC1
InChIKey: YTHDHWAAWWAEPI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.42, ALogP 5.45, HBA 5, HBD 0, PSA 48.65, QED 0.41
Compound (SMILES): Fc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: ASKIBVCAYFMHJX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.41, ALogP 5.59, HBA 5, HBD 0, PSA 48.65, QED 0.39
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(Cl)c4)nn23)cc1OCC1CC1
InChIKey: LOBKXEFQRWYTTN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.87, ALogP 6.11, HBA 5, HBD 0, PSA 48.65, QED 0.35
Compound (SMILES): CC(C)(C)N(CCC(=O)c1cccs1)Cc1ccccc1
InChIKey: DREQJLKSXKOARQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 301.46, ALogP 4.62, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CC(C)N(CCC(=O)c1cccs1)Cc1ccccc1
InChIKey: OQRPJLBAHYIUMA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.43, ALogP 4.23, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)CCN(C)CCO)o1
InChIKey: VIDYTLSKEDLLFT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.26, ALogP 1.08, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)CCN(CCO)C(C)(C)C)o1
InChIKey: LWZBVBBEWLVWMC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 253.34, ALogP 2.25, HBA 4, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)CCN(CCO)CCO)o1
InChIKey: GDEDOWZLMKAHGA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 241.29, ALogP 0.45, HBA 5, HBD 2, PSA 73.91, QED 0.65
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ncc(C)s1
InChIKey: RBWRYHLHTXTWIT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.4, ALogP 2.12, HBA 5, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): CC(C)N(CCC(=O)c1ccccc1)Cc1ccccc1
InChIKey: SVXVUIZOLQXKLL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 281.4, ALogP 4.17, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccccc1)Cc1ccccc1
InChIKey: PEQILCURPMLZOF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.43, ALogP 4.56, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(CCN(CCO)Cc1ccccc1)c1ccccc1
InChIKey: MXISMFPTXUXRGU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 283.37, ALogP 2.75, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccccc1
InChIKey: OCHNELUAARVVRE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 1.96, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CC(C)N(CCC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: LXOIEMCLVHXKMV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 306.41, ALogP 4.04, HBA 3, HBD 0, PSA 44.1, QED 0.73
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: MVFGQUVUSODWPN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 320.44, ALogP 4.43, HBA 3, HBD 0, PSA 44.1, QED 0.74
Compound (SMILES): CCN(CCN(CC)S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: KULDNHPCSUYZFZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human recombinant PAI1 assessed as rate of AMC release after 30 mins
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 460.53, ALogP 1.23, HBA 8, HBD 4, PSA 155.68, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: LWSWLSGAKCSXBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect Sf9 cells by enzyme immunoassay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.24, ALogP 3.28, HBA 4, HBD 0, PSA 89.64, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(c1ccc(Br)cc1)=NS2(=O)=O
InChIKey: QZUCRZKNXXRCTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.24, ALogP 3.28, HBA 4, HBD 0, PSA 89.64, QED 0.58
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)nc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: KEFLDFVVZLYYKR-ICSRJNTNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 526.56, ALogP 4.02, HBA 6, HBD 2, PSA 111.95, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(C2CC2C(=O)O)cc1
InChIKey: LTSCYVQPSBMCFH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.47, ALogP 5.94, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)S1
InChIKey: FCQXSRQDBUWZDW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 368.24, ALogP 4.68, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Oc3ccc(Cl)cc3Cl)cc2)O1
InChIKey: NQNSVFXDBXNFOJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by FLIPR assay in presence of 1% BSA
Measurement: EC50 = 4017 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.17, ALogP 3.96, HBA 4, HBD 1, PSA 64.63, QED 0.9
Compound (SMILES): Fc1ccc2c(C3=CCN(CCc4coc5cc(Cl)ccc45)CC3)c[nH]c2c1
InChIKey: JVGVDIFWODVCFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 394.88, ALogP 6.04, HBA 2, HBD 1, PSA 32.17, QED 0.46
Compound (SMILES): Clc1ccc2occ(CCN3CC=C(c4c[nH]c5ccccc45)CC3)c2c1
InChIKey: AIIAMGCKUJEASL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.89, ALogP 5.9, HBA 2, HBD 1, PSA 32.17, QED 0.48
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(Cl)cc45)CC3)c2c1
InChIKey: OURQZLZXAKRYDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.88, ALogP 6.04, HBA 2, HBD 1, PSA 32.17, QED 0.46
Compound (SMILES): Fc1ccc2c(C3=CCN(CCc4coc5ccc(Cl)cc45)CC3)c[nH]c2c1
InChIKey: YYZHENJHTMXRID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.88, ALogP 6.04, HBA 2, HBD 1, PSA 32.17, QED 0.46
Compound (SMILES): Fc1ccc2occ(CCN3CC=C(c4c[nH]c5ccccc45)CC3)c2c1
InChIKey: WHPJHAJZAJIYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.43, ALogP 5.39, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): CCC(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: WUIDPYLIBFVBIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.42, ALogP 3.26, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): CCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: BPCMQWOFXSCZRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.37, ALogP 2.49, HBA 9, HBD 1, PSA 93.84, QED 0.67
Compound (SMILES): CCOc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: YJEPQHOFFLZJEH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.47, ALogP 5.85, HBA 6, HBD 0, PSA 57.88, QED 0.32
Compound (SMILES): CC(C)Oc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: DECDFQULNXAGMO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 465.5, ALogP 6.24, HBA 6, HBD 0, PSA 57.88, QED 0.29
Compound (SMILES): C=CCOc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: PDHSFJFDZBFCPE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 463.48, ALogP 6.02, HBA 6, HBD 0, PSA 57.88, QED 0.27
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(C(F)(F)F)c4)nn23)cc1OCC1CC1
InChIKey: YHCUXIDALOCTLZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.42, ALogP 6.47, HBA 5, HBD 0, PSA 48.65, QED 0.29
Compound (SMILES): CCCCN(CCO)CCC(=O)c1ccc(C)o1
InChIKey: MXLZILZEQPNSJA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.34, ALogP 2.26, HBA 4, HBD 1, PSA 53.68, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)CCN(CCO)C(C)C)o1
InChIKey: MEEJFPAZROKAEG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 239.31, ALogP 1.86, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)CCN(CCO)Cc2ccccc2)o1
InChIKey: FCEOSYYNRTZMKO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 287.36, ALogP 2.66, HBA 4, HBD 1, PSA 53.68, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)CCN(C)Cc2ccccc2)o1
InChIKey: PYOMQXRANDCTLI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 257.33, ALogP 3.29, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CCN(CCC(=O)c1ccc(C)o1)Cc1ccccc1
InChIKey: JABDHOIYEMCZCS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.36, ALogP 3.68, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)CCN(Cc2ccccc2)C(C)(C)C)o1
InChIKey: PAXCYTKJCMZHKK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 299.41, ALogP 4.46, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)CCN(Cc2ccccc2)C(C)C)o1
InChIKey: QTEDZDCDINFAPT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 285.39, ALogP 4.07, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccc(C#N)cc1
InChIKey: XPAYSNVEQQMHCB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 260.34, ALogP 1.83, HBA 4, HBD 1, PSA 64.33, QED 0.76
Compound (SMILES): CC(C)(C)N(CCO)CCC(=O)c1ccc(C#N)cc1
InChIKey: YZZMALYLDXYKQQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.36, ALogP 2.22, HBA 4, HBD 1, PSA 64.33, QED 0.81
Compound (SMILES): CC(C)N(CCC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: BAASOXGMUWYTDI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.84, ALogP 4.82, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC(C)(C)N(CCC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: BYRRGYMIOHFRRD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.87, ALogP 5.21, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CC(C)N(CCO)CCC(=O)c1ccc(Cl)cc1
InChIKey: BZJRCFSXDASNSU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 269.77, ALogP 2.62, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CC(C)N(CCC(=O)c1ccc(F)cc1)Cc1ccccc1
InChIKey: NTVDEXDKLLBUSF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q7M0F8
Assay: Inhibition of guinea pig liver transglutaminase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.39, ALogP 4.31, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]2O)cc1Br
InChIKey: MEBXTKQESBATGQ-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 499.13, ALogP -0.92, HBA 10, HBD 6, PSA 197.61, QED 0.21
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: TTYCBCDSPQHLDE-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.06, ALogP -2.01, HBA 10, HBD 6, PSA 217.84, QED 0.17
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C3OC(Cc4ccccc4)OC32)c(=O)[nH]1
InChIKey: YDHKKKOSWNLJBU-GDABIDMESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 892.44, ALogP -1.56, HBA 21, HBD 8, PSA 382.45, QED 0.08
Compound (SMILES): O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1
InChIKey: XWFVJTIKQWQNID-KAACBLBJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Measure of Agonist Potency at human P2Y purinoceptor 2 (hP2Y2) stably expressed in 131N1 astrocytoma cell
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.18, ALogP -1.84, HBA 11, HBD 7, PSA 255.14, QED 0.2
Compound (SMILES): O=c1ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: JHFKAICFACMATE-IXERTSGWSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 414.2, ALogP -2.17, HBA 9, HBD 6, PSA 208.61, QED 0.28
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2F)sc2nc3c(cc12)C(=O)CCC3
InChIKey: YHFDPEYHDOTAOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.39, ALogP 3.79, HBA 5, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Nc1c(C(=O)Nc2nccs2)sc2nc3c(cc12)C(=O)CCC3
InChIKey: IWDKSIOHIYCOBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 3.11, HBA 7, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): CCCc1ccc2c(N)c(C(=O)c3ccccc3)sc2n1
InChIKey: XDTQZQJBOIBLNS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.39, ALogP 4.06, HBA 4, HBD 1, PSA 55.98, QED 0.74
Compound (SMILES): CN1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3cc2C1
InChIKey: YCIKPGUSEZZDGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.88, ALogP 3.77, HBA 5, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): CCc1nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2cc1C
InChIKey: OYKDMDBNAMTRRH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.84, ALogP 4.63, HBA 4, HBD 1, PSA 55.98, QED 0.71
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCSCC1
InChIKey: XFAWYPGMVGUXMX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 357.26, ALogP 4.15, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): O=C(O)c1cc(O)c(O)c2c1c([N+](=O)[O-])cc1ccccc12
InChIKey: LTJQUBUPNMQGJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 299.24, ALogP 3.01, HBA 5, HBD 3, PSA 120.9, QED 0.29
Compound (SMILES): O=C(O)c1cc(O)c(O)c2c1c([N+](=O)[O-])c(Cl)c1ccccc12
InChIKey: KNXDMFACKQCJPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 333.68, ALogP 3.66, HBA 5, HBD 3, PSA 120.9, QED 0.28
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc(O)c(O)c12
InChIKey: UGDCYONWMSTCOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.26, ALogP 3.02, HBA 6, HBD 3, PSA 130.13, QED 0.29
Compound (SMILES): O=C(O)c1cc(O)c(O)c2c1c([N+](=O)[O-])cc1c(O)cccc12
InChIKey: PRUWEZPTRAKXLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.24, ALogP 2.72, HBA 6, HBD 4, PSA 141.13, QED 0.25
Compound (SMILES): COc1cccc2c1c(Cl)c([N+](=O)[O-])c1c(C(=O)O)cc(O)c(O)c12
InChIKey: VCNGTVPMEVKOFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 363.71, ALogP 3.67, HBA 6, HBD 3, PSA 130.13, QED 0.28
Compound (SMILES): O=C1Nc2cc3ccccc3c3c4c(cc1c23)OCO4
InChIKey: KPVDACWQNCRKTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 263.25, ALogP 3.29, HBA 3, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1Cl
InChIKey: CEMICTZFVBFSND-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.67, ALogP 5.89, HBA 3, HBD 0, PSA 46.34, QED 0.56
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1cc(Br)c(C)c(Br)c1
InChIKey: KKOSJFORDCFSAG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 498.6, ALogP 6.41, HBA 3, HBD 0, PSA 46.34, QED 0.42
Compound (SMILES): Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1C
InChIKey: AQTFXVRLAZTPQM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.84, ALogP 5.2, HBA 3, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1
InChIKey: JFAINOURDZXQRS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.78, ALogP 4.58, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): COc1cccc(C(O)(c2cccc(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: AQMNFHDKMYQSLM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): COc1ccccc1C(O)(c1ccccc1OC)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XFCUXOVAZJSYFN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)c(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIKey: MVYBTKBQHTXWBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain membrane
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.58, ALogP 4.78, HBA 9, HBD 1, PSA 129.83, QED 0.29
Compound (SMILES): CCCCCc1cc2c(c(C(N)=O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: XSWWJHJDEBCLHT-SJLPKXTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 341.5, ALogP 5.13, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCCCc1cc2c(c(C(=O)NC)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: MZHNUMCPWUODDN-IEBWSBKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.52, ALogP 5.39, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CCCCCc1cc2c(c(C(=O)N(C)C)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: SXSWRWFROSBTCV-UYAOXDASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.55, ALogP 5.73, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCCc1cc2c(c(C(=O)NCC(N)=O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: GCUHDOKPPLNQHJ-IEBWSBKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.55, ALogP 4.25, HBA 3, HBD 2, PSA 81.42, QED 0.53
Compound (SMILES): CCCCCc1cc2c(c(C(=O)NC(CO)CO)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: UKUPLUXNDHTNBT-TZIWHRDSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 415.57, ALogP 4.11, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)CSCC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)N2
InChIKey: GPYWNBXZBJVOHR-FVMQRRFMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from alphaVbeta3 receptor in human EA-Hy926 cells by gamma-counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1380.57
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIKey: RMWGNQHVNZGMPM-HHHXNRCGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from alphaVbeta3 receptor in human EA-Hy926 cells by gamma-counting
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 732.8, ALogP 2.78, HBA 10, HBD 6, PSA 217.27, QED 0.07
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIKey: XDTZADJXKZVCAN-IONAWPRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from alphaVbeta3 receptor in human EA-Hy926 cells by gamma-counting
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1375.54
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)CSCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CONC(=O)c1ccc(F)nc1)C(=O)N2
InChIKey: JCZHWFZLHYLGEG-CXOSAIITSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from alphaVbeta3 receptor in human EA-Hy926 cells by gamma-counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1832.04
Compound (SMILES): C[C@H](O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIKey: KRNJEUKTVDSZSR-OYHNWAKOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human cholesteryl ester transfer protein by scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 545.45, ALogP 6.81, HBA 5, HBD 1, PSA 51.16, QED 0.32
Compound (SMILES): S=C(NN=C(c1cccc(Br)c1)c1cccc(Br)c1)Nc1ccccc1
InChIKey: IAEROBOFMMECMP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.24, ALogP 5.95, HBA 2, HBD 2, PSA 36.42, QED 0.27
Compound (SMILES): S=C(NCc1ccccc1)NN=C(c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: ORYYRFHYUYKQQR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.26, ALogP 5.63, HBA 2, HBD 2, PSA 36.42, QED 0.27
Compound (SMILES): CCNC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: CXQWYHDDYQTDBT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.19, ALogP 4.45, HBA 2, HBD 2, PSA 36.42, QED 0.42
Compound (SMILES): NC(=S)N/N=C(\c1ccc(F)cc1)c1ccccc1F
InChIKey: RZBHCOGGSKQEEW-QGOAFFKASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 291.33, ALogP 2.55, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)NN=C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: OBIMSARJMGBMKZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 291.33, ALogP 2.55, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): NC(=S)NN=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WJJVLYZQFHNJFD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.33, ALogP 2.55, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2ccc(Cl)cc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: DQKXPGFHFIOBHM-PPJYUMFQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 571.41, ALogP 1.1, HBA 8, HBD 6, PSA 174.65, QED 0.24
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: QAJKNZOZVLHYQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 3.97, HBA 5, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2nc3c(cc12)CCCC3
InChIKey: AAEYTMMNWWKSKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.42, ALogP 3.92, HBA 6, HBD 2, PSA 111.15, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCC4)cc1
InChIKey: AQUPYYBIBDVEAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.46, ALogP 4.21, HBA 5, HBD 2, PSA 85.08, QED 0.68
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2Cl)sc2ncccc12
InChIKey: GNIJZWFDKZGQTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.77, ALogP 3.78, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2ncccc12
InChIKey: QKRYNYLUWRPMNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 303.77, ALogP 3.78, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cccc(NC2=C(N)C(=O)c3ccccc3C2=O)c1
InChIKey: REWOWOXSGLQOHC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.31, ALogP 2.66, HBA 4, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): COc1ccc2c(cc3c4c(cc5c(c42)OCO5)C(=O)N3)c1OC
InChIKey: VQQFBJIXIQOSBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 323.3, ALogP 3.3, HBA 5, HBD 1, PSA 66.02, QED 0.73
Compound (SMILES): COc1cc(OC)c2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3
InChIKey: IVQJJWTYXXUJQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 323.3, ALogP 3.3, HBA 5, HBD 1, PSA 66.02, QED 0.73
Compound (SMILES): COc1c(O)ccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1
InChIKey: IDSUOWSRHKZENY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.28, ALogP 3, HBA 5, HBD 2, PSA 77.02, QED 0.68
Compound (SMILES): COc1cc(O)cc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1
InChIKey: ZHRTUUVXZIBPTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 309.28, ALogP 3, HBA 5, HBD 2, PSA 77.02, QED 0.68
Compound (SMILES): O=C1Nc2cc3c(O)cccc3c3c4c(cc1c23)OCO4
InChIKey: OVACCXPNQSWBBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 279.25, ALogP 2.99, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): CCc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: VHNQHUDOXJMSFP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.84, ALogP 5.14, HBA 3, HBD 0, PSA 46.34, QED 0.65
Compound (SMILES): CCCc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1
InChIKey: CHDRRISOFKAHLC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.86, ALogP 5.53, HBA 3, HBD 0, PSA 46.34, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(C(C)C)cc1
InChIKey: CBYGAFQCWREHQS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.86, ALogP 5.7, HBA 3, HBD 0, PSA 46.34, QED 0.59
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(C(C)(C)C)cc1
InChIKey: JHGCEJMJDDWREM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.89, ALogP 5.88, HBA 3, HBD 0, PSA 46.34, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(C(F)(F)F)cc1
InChIKey: GOFZASIAORDEOD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.78, ALogP 5.6, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)c1=O
InChIKey: AEDGYXKKAFYKPL-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 24180 nM (pChEMBL 4.619999885559082)
Descriptors: MW 476.48, ALogP 3.35, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: UVAUHFHRTCJRKU-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 26170 nM (pChEMBL 4.579999923706055)
Descriptors: MW 509.39, ALogP 4.38, HBA 5, HBD 2, PSA 93.09, QED 0.39
Compound (SMILES): CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)c(C)nc2ccccc21
InChIKey: GJXOTLMPBXLRJB-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 406.49, ALogP 1.96, HBA 5, HBD 2, PSA 93.09, QED 0.6