lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AHCKISAUHFHTRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.46, ALogP 2.43, HBA 9, HBD 0, PSA 77.77, QED 0.59
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
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: Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
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): 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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
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): 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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 732 nM (pChEMBL 6.130000114440918)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 823 nM (pChEMBL 6.079999923706055)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
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: 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 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: 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 = 926 nM (pChEMBL 6.03000020980835)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 1097 nM (pChEMBL 5.960000038146973)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 876 nM (pChEMBL 6.059999942779541)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5-HT1B
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 22.7 nM (pChEMBL 7.639999866485596)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 2403 nM (pChEMBL 5.619999885559082)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 = 39.2 nM (pChEMBL 7.409999847412109)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 1989 nM (pChEMBL 5.699999809265137)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.58, ALogP 4.6, HBA 8, HBD 1, PSA 110.2, QED 0.43
Compound (SMILES): COc1cc2c(CNS(=O)(=O)C(F)(F)F)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIKey: SQOFJIGIVHYGSA-UHFFFAOYSA-N
Target: Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06210
Assay: Competitive inhibition of GFAT in presence of glutamine
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.51, ALogP 4.21, HBA 7, HBD 1, PSA 103.82, 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), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-SR-141716 from rat CB1 receptor
Measurement: Kd = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 482.85, ALogP 4.74, HBA 7, HBD 0, PSA 77.97, QED 0.37
Compound (SMILES): [3H]c1cc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4[3H])nc3c2-c2ccncc2)ccc1Cl
InChIKey: LOLQZUDLOOHVCH-VUCQBUQISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to rat brain CB1 receptor after 90 mins by scintillation counting
Measurement: Kd = 29.1 nM (pChEMBL 7.539999961853027)
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)CCCCC1
InChIKey: WHXOPAKVYBEIRH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 236.29, ALogP 3.5, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)CC2CCC1C2
InChIKey: LLNOJCXJWAPFDE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 248.3, ALogP 3.36, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)CC2CCC(C2)C1
InChIKey: VVGPNFCVODSBFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 262.32, ALogP 3.75, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): COC12CCC(CC1)C(CC(=O)O)(c1ccc(F)cc1)C2
InChIKey: UXUNMAHZRLDHIA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 292.35, ALogP 3.52, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)CC2(CCCCC2)C1
InChIKey: QDDYOAKFRDEMMV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.35, ALogP 4.28, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CCCC1CCC2
InChIKey: FSAKMATXHVNLEI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 276.35, ALogP 4.14, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CCCC1COC2
InChIKey: UEEXLIOOVWMWCE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 278.32, ALogP 2.98, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CCCC1CC(O)C2
InChIKey: IWHFKGHTOJXPKP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 6849 nM (pChEMBL 5.159999847412109)
Descriptors: MW 292.35, ALogP 3.11, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)O3
InChIKey: NTEKYAWXKWOOGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 2203 nM (pChEMBL 5.659999847412109)
Descriptors: MW 290.33, ALogP 3.13, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2
InChIKey: OBFCPAXGZCEUPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 306.35, ALogP 4.09, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): COC12CC3CC(C1)C(CC(=O)O)(c1ccc(F)cc1)C(C3)C2
InChIKey: YHIJITNGHNTZEK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 318.39, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC(C2)C(O)C1C3
InChIKey: KOZSZPHYRMXVGE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 304.36, ALogP 2.97, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2
InChIKey: DIRQXAMRAFQSMR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 304.36, ALogP 3.11, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O
InChIKey: YIGCUJGCSFULOT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.36, ALogP 2.97, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): CC1(O)C2CC3CC(C2)C(CC(=O)O)(c2ccc(F)cc2)C1C3
InChIKey: TXNHIVWODGVELE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 318.39, ALogP 3.36, HBA 2, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C(O)CC1(c2cccc(F)c2)C2CC3CC(C2)CC1C3
InChIKey: WVDLXPCYCLQJDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 288.36, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): COc1ccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)cc1
InChIKey: QLUCKVGEYHYZQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.4, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)cc1
InChIKey: JZFGILXNPQHSTO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.4, ALogP 4.16, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3
InChIKey: LZKWXNMCVNQXEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 304.82, ALogP 4.51, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(O)CC1(c2cccc(Cl)c2)C2CC3CC(C2)CC1C3
InChIKey: PEKLYQGZHGLVOB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 304.82, ALogP 4.51, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): N#Cc1cccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)c1
InChIKey: DFDMKJOFONGPBX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.38, ALogP 3.73, HBA 2, HBD 1, PSA 61.09, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccccc2)C2CC3CC(C2)CC1C3
InChIKey: UOHUGQYVSQANTJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.37, ALogP 3.86, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): O=C(O)CC1(Cc2ccccc2)C2CC3CC(C2)CC1C3
InChIKey: ACBLWEKLASKGDT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 284.4, ALogP 4.15, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): O=C(O)CC1(Cc2ccccc2Cl)C2CC3CC(C2)CC1C3
InChIKey: KPTQADNKXRYGNW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 318.84, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CC1(Cc2cccc(Cl)c2)C2CC3CC(C2)CC1C3
InChIKey: ANFXMUKLRZSUJQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.84, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CC1(CCc2ccccc2)C2CC3CC(C2)CC1C3
InChIKey: NGTJACVQOLODSA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD-1
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 298.43, ALogP 4.54, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2cccnc2c1=O
InChIKey: MWFHVQNNTSBGCH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 476.48, ALogP 3.81, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): COc1ccc2c(n1)c(=O)c(C(=O)Nc1ccc(N3CCOCC3)cc1)cn2Cc1c(F)cccc1F
InChIKey: OKWBEFGFVXJFDV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.51, ALogP 3.82, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: SRHGFJLTLLJFOW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.48, ALogP 3.11, HBA 6, HBD 2, PSA 96.43, QED 0.45
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: YWXXHUOLGWQVFB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.51, ALogP 4.26, HBA 5, HBD 2, PSA 87.2, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: VDMXZGKUBLMTCJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 478.5, ALogP 4.11, HBA 5, HBD 2, PSA 87.2, QED 0.42
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: ANNSJTYMIBLWBU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 450.45, ALogP 3.33, HBA 5, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): CNc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: XAIXRJONTNTVTN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 436.42, ALogP 3.31, HBA 5, HBD 3, PSA 95.99, QED 0.45
Compound (SMILES): Nc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: QOUGJGWGXPUNCS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.39, ALogP 2.85, HBA 5, HBD 3, PSA 109.98, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: UTBLBBLPNRMFHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 464.43, ALogP 3.23, HBA 5, HBD 3, PSA 113.06, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: ZXLBVDAFXMZACQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.38, ALogP 3.27, HBA 4, HBD 2, PSA 83.96, QED 0.54
Compound (SMILES): N#Cc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: KBQPKERQLDEPSV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.39, ALogP 3.14, HBA 5, HBD 2, PSA 107.75, QED 0.52
Compound (SMILES): N#Cc1cccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)c1
InChIKey: LCGHEUJIUXAGKB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.39, ALogP 3.14, HBA 5, HBD 2, PSA 107.75, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: OOFWFQVVSBEFPM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.37, ALogP 3.41, HBA 4, HBD 2, PSA 83.96, QED 0.53
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: RWQXQRRRENGJOD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.36, ALogP 3.55, HBA 4, HBD 2, PSA 83.96, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: AUKNVLCWJNTENM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.37, ALogP 4.29, HBA 4, HBD 2, PSA 83.96, QED 0.43
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: RLOUNFJORIFCBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.39, ALogP 2.97, HBA 5, HBD 3, PSA 121.26, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: CMWKSANSIUAXEH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.41, ALogP 2.9, HBA 5, HBD 3, PSA 121.26, QED 0.4
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: IHWICBGBVYNESR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.41, ALogP 3.47, HBA 5, HBD 2, PSA 101.03, QED 0.46
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: HLTNUUDVLLFYTN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.4, ALogP 2.37, HBA 5, HBD 3, PSA 127.05, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: PBETYHPNQLHSIY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 464.43, ALogP 2.63, HBA 5, HBD 3, PSA 113.06, QED 0.42
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: KSQCYRVHZWATJR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 541.51, ALogP 3.59, HBA 6, HBD 3, PSA 125.95, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: JNBFORLQLVKROC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 520.49, ALogP 2.74, HBA 6, HBD 2, PSA 113.5, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: PBSPWZJAIFKDCS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.47, ALogP 2.67, HBA 6, HBD 2, PSA 118.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: YRERLWRCJUXSBW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 486.46, ALogP 1.92, HBA 6, HBD 3, PSA 144.12, QED 0.39
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: CDTFZNYFUGFINL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 569.57, ALogP 3.53, HBA 8, HBD 3, PSA 143.02, QED 0.27
Compound (SMILES): CSc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: GEZXVIRLKBPCAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.47, ALogP 3.99, HBA 5, HBD 2, PSA 83.96, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: POVPLRALXCHZRF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.38, ALogP 2.97, HBA 5, HBD 3, PSA 104.19, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: PQUVOPJNQGPHAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.4, ALogP 3.28, HBA 5, HBD 2, PSA 93.19, QED 0.5
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[nH]c2c1=O
InChIKey: YPZRKHZFHQJVDJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A4 expressed in baculovirus infected insect Sf21 cells after 30 mins by scintillation proximity assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 473.38, ALogP 3.87, HBA 5, HBD 2, PSA 93.19, QED 0.42
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1
InChIKey: RBCUCXILXJXLTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.83, ALogP 4.43, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: FSIWGHXVLYRBFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 309.41, ALogP 3.79, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: DLDAZIVPAOLETE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390)
Measurement: Ki = 1454 nM (pChEMBL 5.840000152587891)
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: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 8.387 nM (pChEMBL 8.079999923706055)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
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): Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+]
InChIKey: VLNWYJFCKRYEJA-QIKYXUGXSA-L
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.7, ALogP 3.49, HBA 9, HBD 3, PSA 184.81, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: MWNVVXNYGOUFQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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), 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 = 6400 nM (pChEMBL 5.190000057220459)
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 indoleamine-2,3-dioxygenase in human HEK293 cells assessed as N-formylkynurenine level after 5 hrs by spectrophotometric analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
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), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Inhibition of cloned rat SK2 channel expressed in human HEK293 cells by patch clamp assay in the presence of 1 uM intracellular Ca2+
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in presence of the substrate 7-bezyloxy-4-trifluoromethyl coumarin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.34, ALogP 5.34, HBA 3, HBD 1, PSA 42.15, QED 0.65