lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(F)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: IDKZXHILCWAGSS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.91, ALogP 5.86, HBA 4, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): Cc1cc(C(=O)Nc2c(F)cccc2F)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: WCNTZOSXKSHTGO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.9, ALogP 6, HBA 4, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N(C)Cc2ccccc2)cc1OC
InChIKey: PMZVHFNHFUXDRX-HHHXNRCGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 565.74, ALogP 4.36, HBA 6, HBD 0, PSA 79.39, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(F)c2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: KOKXDGQSOSPMQT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.91, ALogP 5.86, HBA 4, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N(C)C)cc1OC
InChIKey: BFJABRGZFIYGKI-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 489.64, ALogP 2.79, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N(C)C)cc1OC
InChIKey: AYXBNYKLMQACAJ-LEWJYISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.64, ALogP 1.76, HBA 7, HBD 1, PSA 99.62, QED 0.53
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)-c1c(O)cccc1OC3
InChIKey: WNDZQGRJOXXLKI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.26, ALogP 3.81, HBA 3, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: KMJPKUVSXFVQGZ-XTTAGYEISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 716.6, ALogP 3.19, HBA 16, HBD 11, PSA 284.36, QED 0.09
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1CO2
InChIKey: GHHARBDOKUKPIX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.29, ALogP 4.11, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): CC(=O)N[C@@H]1NC[C@H](CO)[C@H](O)[C@@H]1O.Cl
InChIKey: ZMITUHOKAXYTFS-REIUNREZSA-N
Target: B-N-acetylhexosaminidase (SINGLE PROTEIN), Streptomyces plicatus
UniProt: O85361
Assay: Inhibition of Streptomyces plicatus N-acetyl-hexosaminidase
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 204.23, ALogP -2.62, HBA 5, HBD 5, PSA 101.82, QED 0.34
Compound (SMILES): CN1CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.Cl.Cl
InChIKey: WXNBHJKPRXJXST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 324.47, ALogP 2.95, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CN(C)C(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: OLMYSJIXUHCNEC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.41, ALogP 1.36, HBA 6, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): CC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: CGBFZMKVQUAYOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): COC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: YXJOEDSXWADFTF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): COC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: WRKVYSBKZOSYFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.34, ALogP 2.1, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1S(C)(=O)=O
InChIKey: AXFPFANZADOESA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.83, ALogP 3.21, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(S(C)(=O)=O)cc2)nnc1-c1ccccc1Cl
InChIKey: YXTMAMCBIDGIBQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.83, ALogP 3.21, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nnc1-c1cccc2c1ccn2C
InChIKey: OUQNCJWPBUSXPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 304.35, ALogP 3.35, HBA 5, HBD 1, PSA 55.87, QED 0.62
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: BJQGGALRPGCIFD-WCQYABFASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: LRXREOMAEUNNPU-GWCFXTLKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1-c1ccccc1[N+](=O)[O-]
InChIKey: WTGORQWZMJCRJC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.18, ALogP 4.36, HBA 5, HBD 0, PSA 73.85, QED 0.52
Compound (SMILES): C=CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: LYVNVEXOLQKXSZ-SUMWQHHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 302.37, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.9
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCCC1CN1CCCC1
InChIKey: RUGXRWCCEVNEOK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.93, ALogP 4.18, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCOCC1CN1CCCC1
InChIKey: NMDOKBYNDWZGJE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.93, ALogP 3.42, HBA 4, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1
InChIKey: ZPZZWCZJGVDHOW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.85, ALogP 2.99, HBA 8, HBD 3, PSA 128.46, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: TZHCXOMEOHEZDX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.85, ALogP 2.99, HBA 8, HBD 3, PSA 128.46, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)C1CCNCC1
InChIKey: RATIFLLEHWHFRY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.54, ALogP 4.44, HBA 7, HBD 3, PSA 91.83, QED 0.43
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(C(F)(F)F)cc2F)CC1
InChIKey: JOPLEQJQVLGYIT-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 610.14, ALogP 7.31, HBA 3, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): C[C@@H](OC(=O)NCc1ccccc1)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: PFEHGXFVDGRZKZ-OSPHWJPCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.56, ALogP 5.99, HBA 3, HBD 3, PSA 83.22, QED 0.29
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1
InChIKey: JRNYWTZSKVGDDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.94, ALogP 3.04, HBA 7, HBD 1, PSA 87.39, QED 0.56
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(OC)cc2F)CC1
InChIKey: NCLQWDCIPKHQBS-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 572.17, ALogP 6.3, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1nc(-c2cccnc2)no1
InChIKey: JTVJCAXXCZOXGL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 410.45, ALogP 2.21, HBA 7, HBD 1, PSA 87.39, QED 0.6
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1
InChIKey: OSAQGXMPWVOCKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at PPAR alpha receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 548.55, ALogP 3.77, HBA 8, HBD 1, PSA 139.75, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccn(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: IBMLTYHTAMIFMN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.92, ALogP 5.35, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccn(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: KJIOOWIGXUJLJI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.91, ALogP 4.74, HBA 5, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): Cc1cc(C(=O)NC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: QNVJZZCUFQBDBP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 397.91, ALogP 4.61, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: UOLPNGSLHSUNBF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.92, ALogP 5.72, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C)n(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: MSRNPJGPRAZGRF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.85, ALogP 3.83, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1OC
InChIKey: ZXZVOBBRKVGPQV-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 382.5, ALogP 3.54, HBA 4, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): C=CCC1Oc2cccc(OC)c2-c2ccc3[nH]c(=O)cc(C)c3c21
InChIKey: AIHZOMOUVPLYEC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 333.39, ALogP 4.52, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): Cl.Cl.OC(CCCN1CCNCC1)(c1ccccc1)c1ccccc1
InChIKey: JOZKTPSVXOGLJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.44, ALogP 2.61, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2.Cl.Cl
InChIKey: ONUWCFFFUATGDI-YPSJUKSRSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of SK1 expressed in CHO FlipIn cells by whole cell patch-clamp assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 454.61, ALogP 4.65, HBA 6, HBD 0, PSA 43.4, QED 0.58
Compound (SMILES): N#CCn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: QMWHOFREVSGDBF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.31, ALogP 2.45, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): N#CCn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: YWSAFROOEKQCKZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.32, ALogP 2.45, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): CC(C)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: GASXPOWMPRTYRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.39, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(C)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: PPXBPBABGOMYLY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.39, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: KCHLPEXTIZCFIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CCCCCc1ccc(-c2nnc(-c3ccccc3Cl)n2C)cc1
InChIKey: SFHLSDXXFQLUTR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 339.87, ALogP 5.54, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CCCCc1ccc(-c2nnc(-c3ccccc3)n2C)cc1
InChIKey: CKQCVKXKNOQOIO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 291.4, ALogP 4.49, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): CCCCCc1ccc(-c2nnc(-c3ccccc3)n2C)cc1
InChIKey: KCBLNZJMENMANI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.43, ALogP 4.88, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CCN(CC)CC1CCCCN1C(=O)Cc1csc2ccc(Cl)cc12
InChIKey: MKHRIUVNMOCIPH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.97, ALogP 4.82, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCCCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc1
InChIKey: QPXIWXDWBDJNOR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 373.42, ALogP 5.9, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIKey: BKQFRNYHFIQEKN-UHFFFAOYSA-N
Target: Non-selective voltage-gated ion channel VDAC2 (SINGLE PROTEIN), Homo sapiens
UniProt: P45880
Assay: Binding affinity to human VDAC2
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 547.06, ALogP 4.72, HBA 7, HBD 0, PSA 76.9, QED 0.32
Compound (SMILES): CN1CCN(CC2CCCCN2C(=O)Cc2csc3ccc(Cl)cc23)CC1
InChIKey: UUTHLQDFXZRFKP-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406, ALogP 3.73, HBA 4, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@H](OC(=O)NCc1ccccc1)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: PFEHGXFVDGRZKZ-XDHUDOTRSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 487.56, ALogP 5.99, HBA 3, HBD 3, PSA 83.22, QED 0.29
Compound (SMILES): C[C@@H](OC(=O)Nc1ccccc1)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: BHLDSZDBKQRXCQ-MWTRTKDXSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 473.53, ALogP 6.31, HBA 3, HBD 3, PSA 83.22, QED 0.29
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(OC)cc2F)CC1
InChIKey: NCLQWDCIPKHQBS-UNRZKBSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 572.17, ALogP 6.3, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIKey: VPEQURIWBMCLKC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.78, ALogP 4.22, HBA 7, HBD 2, PSA 92.09, QED 0.71
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 621.04, ALogP 7.05, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c(C)c1
InChIKey: KHAVWBRBLMOVQL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 420.52, ALogP 2.69, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Br)cc2F)CC1
InChIKey: MIAUOPQGTJQSKK-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 621.04, ALogP 7.05, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1
InChIKey: BCPYRWFJFPXIAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at PPAR alpha receptor
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 506.51, ALogP 3.51, HBA 7, HBD 2, PSA 131.47, QED 0.4
Compound (SMILES): O=C(Nc1ccn(Cc2cc(Cl)ccc2OCc2ccccc2)n1)c1ccccc1
InChIKey: ITXHOYFSTIDIOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.9, ALogP 5.42, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): Cc1cc(C(N)=O)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: ZNLUBEVUIFEQTN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.83, ALogP 3.57, HBA 4, HBD 1, PSA 70.14, QED 0.73
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NCc2cn(CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5ccccc45)c(C(=O)O)c3)nn2)cc1)NO
InChIKey: SIKVCWVCYQGEQT-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC3/NcoR2 by fluorescence polarization assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 790.9, ALogP 6.03, HBA 11, HBD 7, PSA 212.74, QED 0.02
Compound (SMILES): Cc1cc(NC(=O)OC2CCOCC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: NDQQNRIZYLKMCX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.93, ALogP 4.66, HBA 6, HBD 1, PSA 74.61, QED 0.7
Compound (SMILES): Cc1cc(C(=O)[O-])nn1C(C)c1cc(Cl)ccc1OCc1ccccc1.[Na+]
InChIKey: LZBIBRYIDAARTC-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.84, ALogP 4.73, HBA 4, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cncnc4)sc23)c(F)c1
InChIKey: RHDWNMJXHMPNPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.6, ALogP 5.74, HBA 7, HBD 2, PSA 89.03, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccoc4)sc23)c(F)c1
InChIKey: UAQMWLYIJXGSFM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 503.58, ALogP 6.54, HBA 6, HBD 2, PSA 76.39, QED 0.26
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(C)O2
InChIKey: LWPGBKLIVJGZBQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.35, ALogP 3.97, HBA 3, HBD 1, PSA 51.32, QED 0.74
Compound (SMILES): COc1ccc2cc[nH]c2c1-c1cc(C)c2c(c1Cl)C(C)CC(C)(C)N2
InChIKey: IFFNOGXSDVOOPK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 368.91, ALogP 6.5, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(OC)O2
InChIKey: SMBRYGWSEQWGTO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 323.35, ALogP 3.55, HBA 4, HBD 1, PSA 60.55, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(F)c(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PYHAWYQXRVXAHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 374.86, ALogP 6.77, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCCCC1.[I-]
InChIKey: HIEWUKRQZWTODT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.49, ALogP 4.33, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CN(C)C(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: TTXBSFMTBZLJTE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CC(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: CMJCLKJQWKCDNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 2.52, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CCCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C)c1
InChIKey: IPRSSIZOIHUKML-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 373.42, ALogP 5.82, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): CN(C)C(=O)Cn1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MTYIMKQNRSISNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH mediated [14C]anandamide hydrolysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): CCS(=O)(=O)CCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C)c1
InChIKey: OUACZOLCTKOQOG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.51, ALogP 4.84, HBA 5, HBD 0, PSA 64.85, QED 0.52
Compound (SMILES): CCS(=O)(=O)CCCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(Cl)c1
InChIKey: UJJDGQZRBBVZRL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.93, ALogP 5.19, HBA 5, HBD 0, PSA 64.85, QED 0.48
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCCCC1CN1CCOCC1
InChIKey: KTAIPWVZLKIKFB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.95, ALogP 3.81, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCS(=O)(=O)CCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C)c1
InChIKey: NKJPMEAFQXGLCQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.49, ALogP 4.45, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCCCC1CN1CCCC1
InChIKey: QSOCXHNSWWJEOF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.95, ALogP 4.57, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCCCC1CN1CCCCC1
InChIKey: KNVKOTLDJLYIQK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.98, ALogP 4.96, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: BHLDSZDBKQRXCQ-HJPURHCSSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 473.53, ALogP 6.31, HBA 3, HBD 3, PSA 83.22, QED 0.29
Compound (SMILES): OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1F)(C3)C2
InChIKey: IJBCBNGKYORYDI-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.48, ALogP 2.83, HBA 6, HBD 4, PSA 90.3, QED 0.65
Compound (SMILES): CCOC(=O)CNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: JVJZHQKVZJRSQR-SZNDQCEHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 483.52, ALogP 4.35, HBA 5, HBD 3, PSA 109.52, QED 0.37
Compound (SMILES): N#Cc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: TZDOGRLWMMRMCR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 365.78, ALogP 4.22, HBA 7, HBD 2, PSA 92.09, QED 0.71
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIKey: PWADIMGJQZHREF-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(Cl)cc2F)CC1
InChIKey: PWADIMGJQZHREF-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 13.23 nM (pChEMBL 7.880000114440918)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): NCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1
InChIKey: BEGWCMAELGWWIV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.47, ALogP 3.78, HBA 7, HBD 3, PSA 105.82, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1
InChIKey: WWUPAYCKQAEOGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as breakdown of glycogen synthase derived substrate peptide by ADP hunter assay in presence of 100 uM ATP
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 406.49, ALogP 2.38, HBA 7, HBD 1, PSA 87.39, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)OC(C)(C)C(F)(F)F)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: VTBQYSPDWPXTIL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.89, ALogP 5.82, HBA 5, HBD 1, PSA 65.38, QED 0.58
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCc1ccc2c(N)noc2c1
InChIKey: DAMIKXDHGIBVQV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.45, ALogP 3.88, HBA 7, HBD 3, PSA 129.86, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: YAKVXXDJGHXKCC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 393.92, ALogP 5.28, HBA 5, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)OC(C)C)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: KTAQXSOIUMZMTA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.89, ALogP 4.88, HBA 5, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): Cc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1ccccc1.[Na+]
InChIKey: XEGLLOLFKNHDLO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human PGE2-EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 401.26, ALogP 4.28, HBA 4, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): O=C1NCCN1CCNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)ccc2Cl)n1
InChIKey: DCVHUXXSFGOVCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.35, ALogP 4.16, HBA 5, HBD 3, PSA 98.83, QED 0.49
Compound (SMILES): Cn1cccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: RBKXLMGSZLUVAU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 516.62, ALogP 6.29, HBA 6, HBD 2, PSA 68.18, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)NCCNc1nccc(-c2[nH]c(C3CC3)nc2-c2ccccc2Cl)n1
InChIKey: BIEYPBBBEFDOTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.98, ALogP 4.57, HBA 5, HBD 4, PSA 107.62, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nncs4)sc23)c(F)c1
InChIKey: JVYQBIGQNUDXIK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 521.62, ALogP 5.8, HBA 8, HBD 2, PSA 89.03, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccs4)sc23)c(F)c1
InChIKey: QUNNUMNERCPGKL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.65, ALogP 7.01, HBA 6, HBD 2, PSA 63.25, QED 0.24
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1CO2
InChIKey: QCVFCDABUAOLFG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 309.32, ALogP 3.11, HBA 4, HBD 2, PSA 71.55, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1C(O)O2
InChIKey: LSNNTKQFXCQDCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.32, ALogP 2.9, HBA 4, HBD 2, PSA 71.55, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(F)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: DSMDXILQYZQPHU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 356.87, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C)c3c1CO2
InChIKey: WMEDEHCOIWDSLD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.32, ALogP 3.4, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c(c12)COc1cccc(CO)c1-3
InChIKey: HNYRSZRBOVPOHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.32, ALogP 2.89, HBA 3, HBD 2, PSA 62.32, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(Cl)cc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: TVKQINGZQAQVCA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 373.33, ALogP 7.15, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(F)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KXMVPYRKURWIPA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 356.87, ALogP 6.63, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: AVZIYZHXZAYGJS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO-K1 cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: DRHXTSWSUAJOJZ-JAJWTYFOSA-N
Target: B-N-acetylhexosaminidase (SINGLE PROTEIN), Streptomyces plicatus
UniProt: O85361
Assay: Inhibition of Streptomyces plicatus N-acetyl-hexosaminidase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 219.26, ALogP -1.04, HBA 6, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(Cl)c3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GOUMJTGDXMAQKS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.33, ALogP 7.15, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: DRHXTSWSUAJOJZ-FMDGEEDCSA-N
Target: B-N-acetylhexosaminidase (SINGLE PROTEIN), Streptomyces plicatus
UniProt: O85361
Assay: Inhibition of Streptomyces plicatus N-acetyl-hexosaminidase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.26, ALogP -1.04, HBA 6, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): Cn1c(-c2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1C(F)(F)F
InChIKey: GUZASEBJQZQWIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 372.18, ALogP 5.47, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Cn1c(-c2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1Cl
InChIKey: BGABPGXVDIOIGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.62, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1Cl
InChIKey: PYSNVHPAGZVFQA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.62, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Cl)(C3)C2
InChIKey: CPNVJHSWNCPSIP-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.93, ALogP 3.34, HBA 6, HBD 4, PSA 90.3, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: RTAGLZBJCCVJET-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1165.6
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1ccc(Cl)cc1Cl
InChIKey: VDJNXECFYIPCMI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.18, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2
InChIKey: URFXBQPKXUWFFL-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.48, ALogP 3.71, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): OC12CC3CC(C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1Br)(C3)C2
InChIKey: FGYLHONNVFJRIG-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.38, ALogP 3.45, HBA 6, HBD 4, PSA 90.3, QED 0.58
Compound (SMILES): C[C@@H](OC(=O)NCCCCl)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: FNCGOKWVESVXSF-VLIAUNLRSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.96, ALogP 5.42, HBA 3, HBD 3, PSA 83.22, QED 0.27