lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccccc3)ccc21
InChIKey: DJPCZSGKILEQOC-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 5.5, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): Cc1ccccc1-c1ccc2c(n1)Oc1ccccc1[C@@H]2C(C)(C)C(=O)Nc1nncs1
InChIKey: YZDBRIHVGIDKMR-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 5.81, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): Cc1cccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)c1
InChIKey: DORONXPGVMNNNC-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 5.81, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: JWBDTJIDUGKSDV-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.54, ALogP 5.81, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YKGALVZFYBXWAJ-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 5.51, HBA 7, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YKGALVZFYBXWAJ-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 5.51, HBA 7, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): CCc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: BYURIMXYUZSYPD-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.57, ALogP 6.07, HBA 6, HBD 1, PSA 77, QED 0.39
Compound (SMILES): CCCc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: QWKSNMYGEFJJIU-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.6, ALogP 6.46, HBA 6, HBD 1, PSA 77, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: RVDUZNHKCJRYQY-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 486.6, ALogP 6.29, HBA 7, HBD 1, PSA 86.23, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccccc2Oc2nc(-c3ccc(O)cc3)ccc21
InChIKey: ZAJFFJDEVBHMIF-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.52, ALogP 5.21, HBA 7, HBD 2, PSA 97.23, QED 0.45
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OXZRSUUVEXUQDE-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.59, ALogP 5.57, HBA 7, HBD 1, PSA 80.24, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: QDRMJTWDTXUBPM-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 520.64, ALogP 5.3, HBA 8, HBD 1, PSA 111.14, QED 0.37
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: UATYTROPAUASIA-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.55, ALogP 5.71, HBA 7, HBD 1, PSA 94.07, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: JMBHKKUKLYMEPC-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.59, ALogP 6.43, HBA 7, HBD 1, PSA 86.23, QED 0.33
Compound (SMILES): CC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: UVIQIQCQHGZLRK-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.54, ALogP 5.84, HBA 7, HBD 1, PSA 94.07, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)O)cc3)ccc21
InChIKey: WTOAAUGTOXEPOY-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.53, ALogP 5.2, HBA 7, HBD 2, PSA 114.3, QED 0.41
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(N)=O)cc3)ccc21
InChIKey: GUNFJNSLSUWRPU-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.54, ALogP 4.6, HBA 7, HBD 2, PSA 120.09, QED 0.44
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCOCC3)c2)[nH]1
InChIKey: WYJRHMPICZARGU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.44, ALogP 3.76, HBA 4, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: QBELCRKWOCUHCF-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 4.86, HBA 7, HBD 2, PSA 106.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: DKPAXGCEBPPSRC-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.56, ALogP 5, HBA 7, HBD 2, PSA 106.1, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: OCUTXFAZWPHZOT-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: NFBRIOXZUUCQFQ-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.59, ALogP 5.34, HBA 7, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YNNPNQRIGVPPSM-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 513.62, ALogP 5.59, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1Cl
InChIKey: AVCGZOUNTCPWNC-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 548.07, ALogP 6.25, HBA 7, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)ccc21
InChIKey: PWEMFMRMUURTCW-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 539.66, ALogP 6.13, HBA 7, HBD 1, PSA 97.31, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCCC4)c(F)c3)ccc21
InChIKey: KGMKVGBGTIWFCG-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.65, ALogP 6.27, HBA 7, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
InChIKey: MEZPKAWPZYIBGY-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 541.63, ALogP 4.98, HBA 8, HBD 1, PSA 106.54, QED 0.38
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)ccc21
InChIKey: MYDJGYVACPZCPA-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.62, ALogP 5.11, HBA 8, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCC4)c(F)c3)ccc21
InChIKey: KQCIVCUQISQLIX-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 543.62, ALogP 5.88, HBA 7, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21
InChIKey: MLKXTLBQTIQCSY-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 579.6, ALogP 6.12, HBA 7, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(Cl)c3)ccc21
InChIKey: MBGBLMBSVXPDIH-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 596.06, ALogP 6.64, HBA 7, HBD 1, PSA 97.31, QED 0.28
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: ORVRISQWQZXOFB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 5.81, HBA 6, HBD 1, PSA 84.42, QED 0.38
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3c(c2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)nc1
InChIKey: RRJCMPKAIDWRSK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.6, ALogP 5.2, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cnc(-c2ccc3c(c2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)nc1
InChIKey: OEVVOPPIVBWDRC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 500.58, ALogP 4.6, HBA 8, HBD 1, PSA 110.2, QED 0.43
Compound (SMILES): O=c1n(Cc2ccc(C(F)(F)F)nc2)nc2c(-c3ccncc3)c(-c3ccc(Cl)cc3)cnn12
InChIKey: LOLQZUDLOOHVCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR-141716 from human CB1 receptor
Measurement: Kd = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 482.85, ALogP 4.74, HBA 7, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CCCC1CC(O)C2
InChIKey: IWHFKGHTOJXPKP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 292.35, ALogP 3.11, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1
InChIKey: RBCUCXILXJXLTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.83, ALogP 4.43, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: DLDAZIVPAOLETE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 293.41, ALogP 4.09, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1
InChIKey: LUHHARLTABWBTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 347.38, ALogP 4.8, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 917.14, ALogP 4.32, HBA 16, HBD 4, PSA 208.75, QED 0.2
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 1.417 nM (pChEMBL 8.850000381469727)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIKey: VPUGSHLBERYQGC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.5, ALogP 3.49, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): CC(COc1ccccc1)NN
InChIKey: QNEXFJFTGQBXBJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.22, ALogP 0.92, HBA 3, HBD 2, PSA 47.28, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: MWNVVXNYGOUFQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 369.52, ALogP 2.18, HBA 6, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): Brc1ccccc1-c1cnn[nH]1
InChIKey: FMNFGAAZKHHVAD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Clc1ccccc1-c1cnn[nH]1
InChIKey: PINMMJBKQZJEDY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminal His-tagged IDO1 (Ala2 to Gly403) overexpressed in Escherichia coli BL21 at pH 6.5 after 60 mins by HPLC analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Fc1ccc(-c2cnn[nH]2)cc1
InChIKey: KYQRWVUQWNZHFU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.16, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CC(C)c1cccc2cc[n+](C)c(Cc3cccc(Cc4c5c(C(C)C)cccc5cc[n+]4C)c3)c12.[I-].[I-]
InChIKey: WKAAVKFFODUYEE-UHFFFAOYSA-L
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of cloned human SK3 channel expressed in human HEK293 cells by patch clamp assay in the presence of 1 uM intracellular Ca2+
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 474.69, ALogP 7.07, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2=O
InChIKey: YOVGURDWRKRWGZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 8511 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.32, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Cc1nc2cn(Cc3ccccc3)cc2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DFYJCRFQTFRQQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.32, ALogP 5.83, HBA 3, HBD 1, PSA 43.84, QED 0.47
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2
InChIKey: SVXNNKHVIMXUBX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.34, ALogP 5.34, HBA 3, HBD 1, PSA 42.15, QED 0.65
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccccc1)C2=O
InChIKey: QOGSEZRHWWWULE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.29, ALogP 4.98, HBA 3, HBD 1, PSA 59.22, QED 0.68
Compound (SMILES): COc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: JSBRNGDYGFBUPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): Cc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: CTVCNKIVQXSUSH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.32, ALogP 5.29, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(Cl)cc1)C2=O
InChIKey: ZFPIDBLQXYWDHM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.74, ALogP 5.64, HBA 3, HBD 1, PSA 59.22, QED 0.58
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(F)cc1)C2=O
InChIKey: FKVLYYNFSQERBB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.28, ALogP 5.12, HBA 3, HBD 1, PSA 59.22, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccc(C#N)cc1)C2=O
InChIKey: VPGYQTGJKYIUMA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.3, ALogP 4.85, HBA 4, HBD 1, PSA 83.01, QED 0.65
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CNC2=O
InChIKey: CVARTXOKUSBAQT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.2, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): COC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: ZPJLWUGRTVIDEI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.26, ALogP 2.95, HBA 5, HBD 1, PSA 85.52, QED 0.81
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)O)C2=O
InChIKey: CLVFBWMMCGAYBI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 3921 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.23, ALogP 2.86, HBA 4, HBD 2, PSA 96.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CCO)C2=O
InChIKey: QUDCMYBYHAHRMK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.25, ALogP 2.77, HBA 4, HBD 2, PSA 79.45, QED 0.87
Compound (SMILES): COCCN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: CLNAIMPDNPYUGV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 15960 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(N)=O)C2=O
InChIKey: OAPPTAHHCBBEDY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 379.25, ALogP 2.26, HBA 4, HBD 2, PSA 102.31, QED 0.85
Compound (SMILES): CNC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: LUDLSGUXLBEWMJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 393.27, ALogP 2.52, HBA 4, HBD 2, PSA 88.32, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N(C)C)C2=O
InChIKey: QTCAWQMHWREMFJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: MFMDQBPDMCWAMW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 435.36, ALogP 3.65, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCC(C(N)=O)CC1)C2=O
InChIKey: KVNIHXPFEOWXRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 490.39, ALogP 2.5, HBA 5, HBD 2, PSA 122.62, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)CC1
InChIKey: PLSOUKNNDKPEQR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 490.39, ALogP 2.47, HBA 5, HBD 1, PSA 99.84, QED 0.71
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)C2=O
InChIKey: FXPZWVGNKACNOO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 526.45, ALogP 1.88, HBA 6, HBD 1, PSA 116.91, QED 0.64
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCN(C)CC1)C2=O
InChIKey: KTYRZCOFWKPJRP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 462.38, ALogP 2.55, HBA 5, HBD 1, PSA 82.77, QED 0.76
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCCC1)C2=O
InChIKey: NPDHHSAKDZBURI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 433.34, ALogP 3.4, HBA 4, HBD 1, PSA 79.53, QED 0.8
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCOCC1)C2=O
InChIKey: SOFQOASLSXGZBR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 449.34, ALogP 2.64, HBA 5, HBD 1, PSA 88.76, QED 0.78
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)Nc1ccnn1C)C2=O
InChIKey: SXXTUZFVBVFYTQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 459.34, ALogP 3.15, HBA 6, HBD 2, PSA 106.14, QED 0.61
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)NCc1cccnc1)C2=O
InChIKey: OZVWHEGOMPUFMZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 470.36, ALogP 3.49, HBA 5, HBD 2, PSA 101.21, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52CF)c2ccccn2)CC1
InChIKey: PJPXYNKEROPCAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 474.58, ALogP 2.95, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)CC3)c2ccccn2)CC1
InChIKey: WAEVDDXBNJUJNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.63, ALogP 4.56, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23CCC(CF)(CC2)C3)c2ccccn2)CC1
InChIKey: PSWXVBZJWHEKPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5HT2B receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.6, ALogP 4.17, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): NC(=S)N/N=C/c1ccc(Br)cc1
InChIKey: HMOSVEOPAUPPHT-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.14, ALogP 1.62, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1O
InChIKey: BBAULBCUTURIMD-ONNFQVAWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccccc2)C2CC2)cc(OCCOC)c1
InChIKey: NHXKTRMFQYHBQT-PXJZQJOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 496.65, ALogP 3.28, HBA 6, HBD 2, PSA 80.26, QED 0.41
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: STXFMRGIISYYJC-IRPSRAIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 532.63, ALogP 3.56, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): COCCCc1cc(CN(C(=O)C2CNCCC2(O)c2ccc(F)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: STXFMRGIISYYJC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 532.63, ALogP 3.56, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): COc1ccc(CN(CCN(C)CCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccn2)cc1
InChIKey: XUSZWVLIKIUVKA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.69, ALogP 3.97, HBA 6, HBD 1, PSA 67.94, QED 0.32
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: YNYAUBNZRZVNLX-KBPBESRZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Displacement of [3H]progesterone from progesterone receptor in JW rabbit uterus after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 293.37, ALogP 2.4, HBA 5, HBD 2, PSA 78.64, QED 0.66
Compound (SMILES): Cl.N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Br)cn12
InChIKey: JHAJXXPSVNFHAT-PXQSGXIUSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 using biotinylated substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence microplate analysis
Measurement: IC50 = 607.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.24, ALogP 2.55, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1CC
InChIKey: OPMARSNJWIDIKU-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.48, ALogP 4.55, HBA 4, HBD 0, PSA 37.6, QED 0.74
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1C
InChIKey: LTAFWGFYLPUWRU-WGZDZCCCSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 339.46, ALogP 3.69, HBA 4, HBD 0, PSA 37.6, QED 0.8
Compound (SMILES): CC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: MAWBAERKPHLBIA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 901.76, ALogP 7.67, HBA 13, HBD 4, PSA 191.09, QED 0.06
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): inhibition by S1P4-selective antagonist 33 nM. (Class of assay: confirmatory) 
Measurement: EC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
InChIKey: WGOJWDWKHJHXSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human recombinant M1 receptor expressed in CHO cells after 24 hrs by filter binding assay
Measurement: Ki = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 444.58, ALogP 4.49, HBA 4, HBD 2, PSA 75.79, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)c[nH]c3n2)cc1
InChIKey: VFFKOUSSVDBQAF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.46, ALogP 4.01, HBA 4, HBD 3, PSA 64.18, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: DGLXOJMLPNCUDE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.44, ALogP 3.41, HBA 5, HBD 3, PSA 77.07, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)c[nH]c3c2)cc1
InChIKey: KOARITDFMAWYET-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 369.47, ALogP 4.62, HBA 3, HBD 3, PSA 51.29, QED 0.49
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: AZAANWYREOQRFB-SETSBSEESA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 557.6, ALogP 3.77, HBA 5, HBD 3, PSA 103.43, QED 0.45
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: BXNUIUWCMHAHET-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in the absence of MgCl2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 623.35, ALogP 4.14, HBA 4, HBD 3, PSA 105.22, QED 0.47
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O
InChIKey: UVYJHWNDILNUCV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in presence of 5 mM MgCl2
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 476.3, ALogP 2.69, HBA 5, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QBDDCUKCEKLYLG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in the absence of MgCl2
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 541.47, ALogP 2.29, HBA 6, HBD 3, PSA 128.7, QED 0.53
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: GRMMWMKNOJVAQP-MERQFXBCSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 338.34, ALogP 0.29, HBA 4, HBD 5, PSA 145.37, QED 0.25
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: VXVVJOJJOSRVDG-MERQFXBCSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Irreversible inhibition of PAD2 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.79, ALogP 0.55, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-MERQFXBCSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Irreversible inhibition of PAD2 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.79, ALogP 0.86, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: RJYLIKJNBRPBOO-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 Q346E mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.33, ALogP 0.59, HBA 3, HBD 4, PSA 108.07, QED 0.32
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JEDLLKZKXSMSBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.44, ALogP 1.19, HBA 9, HBD 0, PSA 81.43, QED 0.67
Compound (SMILES): Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WFRUFWRKGZIARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human His-tagged PI3K p110beta after 2 hrs by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 433.42, ALogP 1.53, HBA 10, HBD 1, PSA 101.66, QED 0.66
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HQXHYGAANFLAOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Thr308 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): FC(F)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PJLRZCKJQYTSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human His-tagged PI3K p110beta after 2 hrs by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 483.43, ALogP 2.42, HBA 10, HBD 0, PSA 90.66, QED 0.49
Compound (SMILES): COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O
InChIKey: JMCCNBLPWHIWCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human His-tagged PI3K p110beta after 2 hrs by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.45, ALogP 1.54, HBA 11, HBD 1, PSA 110.89, QED 0.6
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GVCOXBXPKBZDEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human His-tagged PI3K p110beta after 2 hrs by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.46, ALogP 1.41, HBA 11, HBD 1, PSA 116.68, QED 0.56
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccccc3)ccc21
InChIKey: DJPCZSGKILEQOC-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay
Measurement: EC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 428.52, ALogP 5.5, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): Cc1ccccc1-c1ccc2c(n1)Oc1ccccc1[C@@H]2C(C)(C)C(=O)Nc1nncs1
InChIKey: YZDBRIHVGIDKMR-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.54, ALogP 5.81, HBA 6, HBD 1, PSA 77, QED 0.43
Compound (SMILES): Cc1cccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)c1
InChIKey: DORONXPGVMNNNC-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.54, ALogP 5.81, HBA 6, HBD 1, PSA 77, QED 0.43