lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CNC(=O)O[C@@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: JVJZHQKVZJRSQR-QKKBWIMNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 483.52, ALogP 4.35, HBA 5, HBD 3, PSA 109.52, QED 0.37
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2Cl)CC1
InChIKey: WIYYBZMEWSJCLO-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 = 216.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): N#Cc1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1
InChIKey: YIDPUNRWTJXITE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 20490 nM (pChEMBL 4.690000057220459)
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(F)cc2Cl)CC1
InChIKey: WIYYBZMEWSJCLO-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 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 576.58, ALogP 6.94, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1
InChIKey: GHHOSAUQLQFFQJ-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 406.49, ALogP 2.38, HBA 7, HBD 1, PSA 87.39, QED 0.6
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCc1ccc(N)nc1
InChIKey: UOKDWGUITBJLLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.43, ALogP 3.13, HBA 6, HBD 3, PSA 116.72, QED 0.5
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F
InChIKey: ALYXMRRZVWCFAK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 454.46, ALogP 3.44, HBA 6, HBD 3, PSA 116.72, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)O[C@H]2CCOC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: JANYWEJCJDVQDY-FQEVSTJZSA-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 441.92, ALogP 4.81, HBA 6, HBD 1, PSA 74.61, QED 0.57
Compound (SMILES): CN(OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F)C(=N)N
InChIKey: PHNFOCOXXDNXLI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.44, ALogP 1.71, HBA 6, HBD 4, PSA 140.15, QED 0.19
Compound (SMILES): CCOC(=O)Nc1cc(C)n(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: KFCBMVMLRRSEHJ-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 399.88, ALogP 5.04, HBA 5, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): COC(=O)Nc1cc(C)n(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: ZNZZJXYCDXVKKF-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 385.85, ALogP 4.65, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)OCC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: FUOTYLXOGMRCOF-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.93, ALogP 5.68, HBA 5, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4cccnc4)sc23)c(F)c1
InChIKey: OBFSYIGNFLQCLK-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.61, ALogP 6.35, HBA 6, HBD 2, PSA 76.14, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ncccn4)sc23)c(F)c1
InChIKey: VQGHLFSTBDILLT-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 515.6, ALogP 5.74, HBA 7, HBD 2, PSA 89.03, QED 0.28
Compound (SMILES): COc1c(OC(C)C)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: XRNVRWIQRZYNCK-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.39, ALogP 3.89, HBA 5, HBD 1, PSA 81.53, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccccn4)sc23)c(F)c1
InChIKey: YHNFDTDPUBTIIP-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.61, ALogP 6.35, HBA 6, HBD 2, PSA 76.14, QED 0.26
Compound (SMILES): COc1c(C(=O)OC(F)(F)F)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: BOKVFPHZBOIKMY-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 419.31, ALogP 3.78, HBA 6, HBD 1, PSA 98.6, QED 0.3
Compound (SMILES): CCOc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1OC
InChIKey: SFCIXTYEKOUYAT-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.36, ALogP 3.5, HBA 5, HBD 1, PSA 81.53, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C)c3c(c2Cl)C(C)CC(C)(C)N3)c2[nH]ccc12
InChIKey: NZGNOGXYEWYRJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.91, ALogP 6.5, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): COc1c(O)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: SNCFYIQVKBGNRO-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 323.3, ALogP 2.81, HBA 5, HBD 2, PSA 92.53, QED 0.41
Compound (SMILES): Cc1cc2cccc(-c3cc(C)c4c(c3Cl)C(C)CC(C)(C)N4)c2[nH]1
InChIKey: ZCTMUXCBNPHOEP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.91, ALogP 6.8, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3c(C)c[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PCGWJSDLFYYVRR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.91, ALogP 6.8, HBA 1, HBD 2, PSA 27.82, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc3ccn(C)c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: XYAPBFRUZQERGJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.91, ALogP 6.5, HBA 2, HBD 1, PSA 16.96, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1
InChIKey: OOUGLTULBSNHNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1ccccc1Cl
InChIKey: YSMMPOOQYOTJQJ-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.74, ALogP 3.8, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cn1c(-c2ccccc2)nnc1-c1ccccc1C(F)(F)F
InChIKey: JGNRNIGBKNFIEU-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 303.29, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1F
InChIKey: FEEBOLVDMGNROC-BYPJNBLXSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity to human recombinant thymidylate synthase
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 344.16, ALogP -1.62, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1cccc(F)c1F
InChIKey: PMTACPOTSVVFQY-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.27, ALogP 4.45, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(C(F)(F)F)cc2F)nnc1-c1ccccc1Cl
InChIKey: BBRRTLQPLQIHHX-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.72, ALogP 4.96, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-XUZZJYLKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin-2 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CN(CC(=O)N1CCCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: XHZAKZVOUFLKSH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells by [35S]GTPgamma binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.35, ALogP 3.91, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: WGHUJKZNOQWPTN-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.48, ALogP 2.6, HBA 8, HBD 4, PSA 133.44, QED 0.44
Compound (SMILES): OC12CC3CC(C1)CC(n1nnc4cnc(N[C@H]5CC[C@H](O)CC5)nc41)(C3)C2
InChIKey: CJUCGJVXCMUBQK-GYLYAWIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 384.48, ALogP 1.98, HBA 8, HBD 3, PSA 108.98, QED 0.74
Compound (SMILES): O=C(O)CCc1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1
InChIKey: VPJUYPLDQXBZDY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 437.5, ALogP 4.53, HBA 7, HBD 3, PSA 130.28, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1
InChIKey: IEBPZCOLCOJVHI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.47, ALogP 2.47, HBA 9, HBD 3, PSA 135.28, QED 0.53
Compound (SMILES): C=CCNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: NNBUSHQYRIXNJY-VLIAUNLRSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.5, ALogP 4.98, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): C[C@H](OC(=O)NCCCCl)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: FNCGOKWVESVXSF-XOBRGWDASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.96, ALogP 5.42, HBA 3, HBD 3, PSA 83.22, QED 0.27
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)cc2Cl)CC1
InChIKey: AZYLFDYQQJPDQC-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 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 593.04, ALogP 7.45, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): C=CCNC(=O)O[C@@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: NNBUSHQYRIXNJY-XOBRGWDASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.5, ALogP 4.98, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)C1CCCN1
InChIKey: PPHJGMVOOBKFEI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.51, ALogP 4.19, HBA 7, HBD 3, PSA 91.83, QED 0.45
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)cc2Cl)CC1
InChIKey: AZYLFDYQQJPDQC-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 593.04, ALogP 7.45, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2cccnc2)no1
InChIKey: IOEIINOZIPVOND-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.91, ALogP 2.73, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1
InChIKey: ZAXIJRGAIZBJNF-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.52, ALogP 2.69, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccc(Cl)c[n+]2[O-])c(F)c1CC(=O)NCCONC(=N)N
InChIKey: ZKXUXMAGBFCLGQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 485.85, ALogP 1.26, HBA 6, HBD 5, PSA 162.99, QED 0.08
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1
InChIKey: MHAJWDJPLFAQLX-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 420.52, ALogP 2.69, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCONC(=N)N)c1F
InChIKey: TUDVERMOVNQSDU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 512.51, ALogP 1.38, HBA 7, HBD 5, PSA 170.19, QED 0.13
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2cccc[n+]2[O-])c(F)c1CC(=O)NCCONC(=N)N
InChIKey: QWOINMYYLFKZFG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.41, ALogP 0.61, HBA 6, HBD 5, PSA 162.99, QED 0.09
Compound (SMILES): Cc1cc(NC(=O)OCc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: BICROVYPKMNVFO-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 461.95, ALogP 6.22, HBA 5, HBD 1, PSA 65.38, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)OCc2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: VXHFUPQHLAAREW-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 462.94, ALogP 5.62, HBA 6, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)OC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: CKCKWQLHSQKPAK-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 413.91, ALogP 5.43, HBA 5, HBD 1, PSA 65.38, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4nccs4)sc23)c(F)c1
InChIKey: SYBBQHFEZCTVCZ-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 520.64, ALogP 6.41, HBA 7, HBD 2, PSA 76.14, QED 0.25
Compound (SMILES): Cn1ncnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: RRMOGJHBHWYMHX-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.6, ALogP 5.08, HBA 8, HBD 2, PSA 93.96, QED 0.3
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c4c(C(=O)OC(C)(C)C)cccc4oc(=O)c3c12
InChIKey: GZDRPOACXXCLTP-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 377.4, ALogP 4.05, HBA 5, HBD 1, PSA 89.37, QED 0.31
Compound (SMILES): Cn1cc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)cn1
InChIKey: CKICLAQXACKROI-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): COc1ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c2c1
InChIKey: MSPSWWVRYDIWON-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 307.31, ALogP 3.1, HBA 4, HBD 1, PSA 72.3, QED 0.43
Compound (SMILES): COc1cccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c43)c12
InChIKey: PQMLSGDPSVOKBC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 3.1, HBA 4, HBD 1, PSA 72.3, QED 0.43
Compound (SMILES): Cc1cc(-c2cc3ccccc3[nH]2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: FFFOIRSYFQWGQH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: ZAINQQRFGATLID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: XKENFSHBVDYOBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.31, ALogP 2.39, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): Cc1cc(-c2cccc3[nH]ccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: KAFURNBTIHQXCB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChIKey: RCEFMOGVOYEGJN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.3, ALogP 2.87, HBA 4, HBD 2, PSA 95.71, QED 0.67
Compound (SMILES): CS(=O)(=O)SCCN
InChIKey: POKQFZURBRODMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 155.24, ALogP -0.36, HBA 4, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: SPLKSRDVCTUAGF-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.41, ALogP 3.95, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2F)nnc1-c1ccccc1C(F)(F)F
InChIKey: HGHKNLNCCWSEIA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.72, ALogP 4.96, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): Cn1c(-c2ccccc2F)nnc1-c1ccc(Cl)cc1Cl
InChIKey: QFSHQKFGEVKVJY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.17, ALogP 4.6, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)c(=O)[nH]1
InChIKey: RTGGYPQTXNSBPD-PXBUCIJWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity to human recombinant thymidylate synthase
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 326.17, ALogP -1.76, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCCC1
InChIKey: QHWIORVFWIPRAT-LADGPHEKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.05, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(O)(C5)C3)C4)n2)cc1
InChIKey: YLVVCSCPLBFQFV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 425.45, ALogP 3.32, HBA 8, HBD 4, PSA 150.51, QED 0.4
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1
InChIKey: PPRYPAUDEQCBJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 406.45, ALogP 2.7, HBA 8, HBD 3, PSA 126.05, QED 0.6
Compound (SMILES): COc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIKey: NNVGKBYGEXMXGT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 370.8, ALogP 4.35, HBA 7, HBD 2, PSA 77.53, QED 0.69
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(C6)C4)C5)c3n2)cc1
InChIKey: HZOKUCWZAVEKGI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.45, ALogP 3.59, HBA 7, HBD 2, PSA 105.82, QED 0.7
Compound (SMILES): COc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: QVUBWOXHCKFOHM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.8, ALogP 4.35, HBA 7, HBD 2, PSA 77.53, QED 0.69
Compound (SMILES): CCNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: HLFAQOKXVIJWBD-YJYMSZOUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.49, ALogP 4.81, HBA 3, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1
InChIKey: MUFSINOSQBMSLE-JOCHJYFZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of human SIRT1 expressed in Escherichia coli BL21 by mass spectrometry assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.58, ALogP 5.03, HBA 6, HBD 2, PSA 69.87, QED 0.38
Compound (SMILES): CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccc(C(=O)O)o4)c(Cl)c3Cl)nn2C)CC1
InChIKey: VNZHOIDQBPFEJU-OAQYLSRUSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 662.58, ALogP 3.98, HBA 8, HBD 5, PSA 188.8, QED 0.14
Compound (SMILES): CCNC(=O)O[C@@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O
InChIKey: HLFAQOKXVIJWBD-DJJJIMSYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.49, ALogP 4.81, HBA 3, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1nc(-c2cccnc2)no1
InChIKey: RSWALCACPGXPHP-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 392.46, ALogP 2.07, HBA 7, HBD 1, PSA 87.39, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1
InChIKey: IASPBORHOMBZMY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of human SIRT1 expressed in Escherichia coli BL21 by mass spectrometry assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.57, ALogP 3.66, HBA 8, HBD 2, PSA 87.45, QED 0.41
Compound (SMILES): Cc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1
InChIKey: HJKNSXKVBUKJEV-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.49, ALogP 2.38, HBA 7, HBD 1, PSA 87.39, QED 0.6
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1
InChIKey: LMYHGVVWJBEUSE-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.52, ALogP 2.77, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N
InChIKey: BDEWRWPGOLOTND-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.41, ALogP 2.11, HBA 5, HBD 5, PSA 136.05, QED 0.12
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(=O)NCCONC(=N)N
InChIKey: HUYVUIXCTWXWHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 470.4, ALogP 2.25, HBA 5, HBD 5, PSA 136.05, QED 0.12
Compound (SMILES): Cc1cc(NC(=O)OC(C)(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: WAPPDJVNPDRYEP-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.93, ALogP 5.82, HBA 5, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCONC(=N)N
InChIKey: GKOBSEMUCNGNJM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.87, ALogP 2.63, HBA 5, HBD 5, PSA 136.05, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: FOPQFZDJWNIPBZ-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 403.95, ALogP 5.45, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)C2CCCC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIKey: ZYQPDPAVWPYQQF-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.93, ALogP 5.06, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)C(F)(F)c2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: MANIKWAGRUMVBA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.92, ALogP 5.6, HBA 5, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: HCPGIKXNSDXVKD-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: BSSQWRSSNZFRMM-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 531.64, ALogP 6.17, HBA 7, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1cc(=O)[nH]c2ccc3c4cc(F)ccc4oc(=O)c3c12
InChIKey: MZILYDLMSDTOPA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 295.27, ALogP 3.24, HBA 3, HBD 1, PSA 63.07, QED 0.4
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: OWHNQRWVPROBIY-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 531.64, ALogP 6.17, HBA 7, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1cc(-c2c[nH]c3ccccc23)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: PFUXODWITQFWRK-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 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CNc1nccc(-c2[nH]c(C(F)(F)F)nc2-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)n1
InChIKey: YVQXWWGTOPSSIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.89, ALogP 5.43, HBA 5, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C(F)(F)F)nc3-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)c1
InChIKey: ZDWXGFSUCOUHQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 591.98, ALogP 6.23, HBA 6, HBD 4, PSA 138.68, QED 0.17
Compound (SMILES): Cc1cc(-c2ccc3cc[nH]c3c2)c(Cl)c2c1NC(C)(C)CC2C
InChIKey: GVCONUYHNJTACG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 338.88, ALogP 6.49, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: DMXROUYLQHFRCS-GIORXHJXSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.62, ALogP 1.31, HBA 5, HBD 5, PSA 153.7, QED 0.33
Compound (SMILES): C#CCN1C(=O)/C(=C/C(C)=O)c2ccccc21
InChIKey: HYUGHPDIXXDVLK-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 225.25, ALogP 1.64, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): CC/C=C/C=O
InChIKey: DTCCTIQRPGSLPT-ONEGZZNKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 84.12, ALogP 1.15, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): C#CCN=C=S
InChIKey: XCXOHPXTLZMKQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 97.14, ALogP 0.72, HBA 2, HBD 0, PSA 12.36, QED 0.27
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1
InChIKey: VMQGBVQYFCUCDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in Hi5 cells
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 447.56, ALogP 4.25, HBA 5, HBD 2, PSA 74.49, QED 0.55
Compound (SMILES): CC(=O)/C=C1/C(=O)N(C)c2ccccc21
InChIKey: CZKBLHCEDVWPRN-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 201.22, ALogP 1.64, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccc(F)cc1Cl
InChIKey: IYJZNIQXCCQOQI-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 322.17, ALogP 4.6, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1cccc(C(F)(F)F)c1C(F)(F)F
InChIKey: FAKBYZUYUMQQBO-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 439.28, ALogP 6.21, HBA 3, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)Cc1ccc(Cl)c(Cl)c1
InChIKey: CWLMBFMGQDVSMX-RDGATRHJSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.48, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): COc1cccc(N(C)CC(=O)N2CCC[C@H](c3ccccc3)[C@@H]2CN2CCCC2)c1
InChIKey: CRWQTOUUPSCJOR-RPBOFIJWSA-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 421.59, ALogP 4, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccccc1
InChIKey: NYUZDKGLLIPTMX-RPWUZVMVSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.56, ALogP 3.99, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(NC34CC5CC(CC(C5)C3)C4)n2)cc1
InChIKey: NSERNZRHLGJSNF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.45, ALogP 4.21, HBA 7, HBD 3, PSA 130.28, QED 0.48
Compound (SMILES): Cc1cccc(N(C)CC(=O)N2CCC[C@H](c3ccccc3)[C@@H]2CN2CCCC2)c1
InChIKey: QKUMCKLCZXXHIW-RPBOFIJWSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.59, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): COC(=O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: FTQIAAZOFQGUCE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.38, ALogP 2.51, HBA 9, HBD 1, PSA 104.05, QED 0.51
Compound (SMILES): O=C1OC(Nc2ncc3nnn(-c4ccccc4)c3n2)c2ccccc21
InChIKey: BSGQUBKLPKMFRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.33, ALogP 2.49, HBA 8, HBD 1, PSA 94.82, QED 0.57
Compound (SMILES): COc1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1
InChIKey: HCSXSWQRQHNATE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.8, ALogP 4.35, HBA 7, HBD 2, PSA 77.53, QED 0.69
Compound (SMILES): Cc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: LFSVEOJOZMOINM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.8, ALogP 4.65, HBA 6, HBD 2, PSA 68.3, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1
InChIKey: ZSSACRPYNVFTRY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.8, ALogP 4.65, HBA 6, HBD 2, PSA 68.3, QED 0.71
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC
InChIKey: SBEWVVLMFLTQFE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of human SIRT1 expressed in Escherichia coli BL21 by mass spectrometry assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 507.62, ALogP 3.75, HBA 9, HBD 2, PSA 89.36, QED 0.38
Compound (SMILES): Cc1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1
InChIKey: GWNOZDUVSICZMK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4
Measurement: IC50 = 13960 nM (pChEMBL 4.860000133514404)
Descriptors: MW 354.8, ALogP 4.65, HBA 6, HBD 2, PSA 68.3, QED 0.71
Compound (SMILES): N#Cc1ccc(NCc2cccc3cccnc23)c(F)c1CC(=O)NCCONC(=N)N
InChIKey: MEXWAUWKSSBECY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 435.46, ALogP 1.93, HBA 6, HBD 5, PSA 148.94, QED 0.15
Compound (SMILES): Cc1cccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)n1
InChIKey: LERHVOWPSNNLSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.44, ALogP 1.68, HBA 6, HBD 5, PSA 148.94, QED 0.16
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccc(Cl)cn2)c(F)c1CC(=O)NCCONC(=N)N
InChIKey: AQIFKANZGLKNHD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 469.86, ALogP 2.02, HBA 6, HBD 5, PSA 148.94, QED 0.15
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)c2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: CIPCMBNXDNFIEB-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.99, ALogP 5.78, HBA 5, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)C(F)(F)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: PIIWIGJYDSQYFB-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 481.93, ALogP 6.2, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)c2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: GLFSQIMAGZUNCH-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 474, ALogP 6.39, HBA 4, HBD 1, PSA 56.15, QED 0.32
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: UFICVEHDQUKCEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VGFR2 catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 517.61, ALogP 5.68, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): CN1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)CC1
InChIKey: FVUINRBQOUDLSO-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 563.68, ALogP 4.67, HBA 7, HBD 2, PSA 86.8, QED 0.33
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1
InChIKey: JTRYIRPUUMAXSL-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 534.64, ALogP 5.52, HBA 6, HBD 2, PSA 83.56, QED 0.32
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc(C(F)(F)F)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1
InChIKey: SGXJRYMLWWEIRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 584.99, ALogP 4.82, HBA 6, HBD 4, PSA 127.93, QED 0.22