lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 = 26.6 nM (pChEMBL 7.579999923706055)
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: 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 = 355 nM (pChEMBL 6.449999809265137)
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: 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 = 21.3 nM (pChEMBL 7.670000076293945)
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: 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 = 8.3 nM (pChEMBL 8.079999923706055)
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: 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 = 29.7 nM (pChEMBL 7.53000020980835)
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: 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 = 18.1 nM (pChEMBL 7.739999771118164)
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 phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 90.8 nM (pChEMBL 7.039999961853027)
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 phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
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: 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 = 22.8 nM (pChEMBL 7.639999866485596)
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: 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 = 10.2 nM (pChEMBL 7.989999771118164)
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: 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 = 73 nM (pChEMBL 7.139999866485596)
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: 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 = 42 nM (pChEMBL 7.380000114440918)
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 phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 544 nM (pChEMBL 6.260000228881836)
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: 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 > 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: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
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: 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 = 216 nM (pChEMBL 6.670000076293945)
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: 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 = 157 nM (pChEMBL 6.800000190734863)
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: 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 = 4.6 nM (pChEMBL 8.34000015258789)
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: 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 > 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: 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 = 33.8 nM (pChEMBL 7.46999979019165)
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: 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 = 7.8 nM (pChEMBL 8.109999656677246)
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: 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 = 64.9 nM (pChEMBL 7.190000057220459)
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: 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 = 28.6 nM (pChEMBL 7.539999961853027)
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: 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 = 25.6 nM (pChEMBL 7.590000152587891)
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 phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
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: 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 = 11.7 nM (pChEMBL 7.929999828338623)
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: 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 = 29.2 nM (pChEMBL 7.539999961853027)
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: 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 = 20.6 nM (pChEMBL 7.690000057220459)
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: 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 = 33.8 nM (pChEMBL 7.46999979019165)
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: 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 = 74.9 nM (pChEMBL 7.130000114440918)
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: 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 = 58 nM (pChEMBL 7.239999771118164)
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: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor
Measurement: Kd > 10000 nM (pChEMBL 5)
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 = 174 nM (pChEMBL 6.760000228881836)
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: Ki = 960 nM (pChEMBL 6.019999980926514)
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: Ki = 1183 nM (pChEMBL 5.929999828338623)
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: Ki = 986 nM (pChEMBL 6.010000228881836)
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: Ki = 234 nM (pChEMBL 6.630000114440918)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 1.944 nM (pChEMBL 8.710000038146973)
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: Ki = 9.339 nM (pChEMBL 8.029999732971191)
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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 IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 in P815 clone 6 cells by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2=O
InChIKey: YOVGURDWRKRWGZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 3164 nM (pChEMBL 5.5)
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: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 5860 nM (pChEMBL 5.230000019073486)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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): COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: YFKUZVBMNGNFRI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: Ki = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIKey: ZPJLWUGRTVIDEI-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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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(=O)NCc1cccnc1)C2=O
InChIKey: OZVWHEGOMPUFMZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5HT7 receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5HT7 receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5HT7 receptor expressed in HEK293 EBNA cells by radioligand binding assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 31120 nM (pChEMBL 4.510000228881836)
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: 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 = 2233.4 nM (pChEMBL 5.650000095367432)
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)c2ccc(F)c(F)c2)C2CC2)cc(OCCOC)c1
InChIKey: STXFMRGIISYYJC-IRPSRAIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.63, ALogP 3.56, HBA 6, HBD 2, PSA 80.26, QED 0.38
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: YNYAUBNZRZVNLX-KBPBESRZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]Dex from glucocorticoid receptor in Sprague-Dawley rat liver after 2 hrs by liquid scintillation counting
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using biotinylated substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence microplate analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.48, ALogP 4.55, HBA 4, HBD 0, PSA 37.6, QED 0.74
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 dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 4 (S1P4) antagonist assay Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 24 hrs by filter binding assay
Measurement: Ki = 0.137 nM (pChEMBL 9.859999656677246)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
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: Inhibition of human CGRP receptor expressed in huamn HEK293 cells coexpressing CLR/RAMP1 assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 557.6, ALogP 3.77, HBA 5, HBD 3, PSA 103.43, QED 0.45
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 the absence of MgCl2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 476.3, ALogP 2.69, HBA 5, HBD 2, PSA 99.6, QED 0.71
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-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 >= 50000 nM (pChEMBL 4.301000118255615)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Irreversible inhibition of PAD3 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Irreversible inhibition of PAD3 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 Q346A mutant assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 433.42, ALogP 1.53, HBA 10, HBD 1, PSA 101.66, QED 0.66
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human His-tagged PI3K p110delta after 2 hrs by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
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 phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 654 nM (pChEMBL 6.179999828338623)
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: 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 = 46.8 nM (pChEMBL 7.329999923706055)
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: 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 > 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: 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 = 28.3 nM (pChEMBL 7.550000190734863)
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: 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 = 17.7 nM (pChEMBL 7.75)
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: 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 = 15.1 nM (pChEMBL 7.820000171661377)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of fluorescently labeled ligand from progesterone receptor by fluorescence polarization assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
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: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: 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 = 28.6 nM (pChEMBL 7.539999961853027)
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: 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 = 6.2 nM (pChEMBL 8.210000038146973)
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: 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 = 47 nM (pChEMBL 7.329999923706055)
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: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
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: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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: 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 = 167 nM (pChEMBL 6.78000020980835)
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: 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 = 34.1 nM (pChEMBL 7.46999979019165)
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: 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 = 12.2 nM (pChEMBL 7.909999847412109)
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: Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
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: 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 = 33.2 nM (pChEMBL 7.480000019073486)
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: 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 = 17.4 nM (pChEMBL 7.760000228881836)
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: 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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 548.07, ALogP 6.25, HBA 7, HBD 1, PSA 97.31, QED 0.31