lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)O.Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1
InChIKey: MOZUNJRSTIULKU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 258.28, ALogP 1.37, HBA 3, HBD 2, PSA 107.5, QED 0.62
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(C)c(-c2nc(C(=O)N=C(N)N)c(C)o2)c1
InChIKey: LNGFEUBCBVGBKS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.31, ALogP 1.68, HBA 3, HBD 2, PSA 107.5, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2CC(=O)O)c1
InChIKey: ZUBODLBPLNYZSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 480.52, ALogP 5.15, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1
InChIKey: QIGYDDWEDSMCSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 494.55, ALogP 5.07, HBA 7, HBD 1, PSA 103.27, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2C(=O)O)cc1
InChIKey: DWTWLIKCURZKRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.5, ALogP 5.22, HBA 7, HBD 1, PSA 103.27, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2CC(=O)O)cc1
InChIKey: IAYVQXBDAKKDCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 480.52, ALogP 5.15, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): CN(CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: IPCPRINKGMTFTB-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 507.6, ALogP 5.88, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: ZGDQNKAQIJBCTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 457.59, ALogP 5, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccccc2C#N)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: LGFUASMNACVYKA-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 464.61, ALogP 4.73, HBA 4, HBD 0, PSA 50.58, QED 0.51
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3cccc(-c4nc5ccccc5s4)c3)n2)n[nH]1
InChIKey: LQZVTJLMRRUWTJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc(-c4nc5ccccc5s4)c3)c2cc1OC
InChIKey: GEPKFPGFWUHVLZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.6, ALogP 6.44, HBA 9, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
InChIKey: BMGGDZTXJBWQCN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cc(Nc2ncnc3[nH]cnc23)cc(-c2nc3ccccc3s2)c1
InChIKey: SRCAIQMBBDVLGX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)cc1
InChIKey: JTFGRSDMQLNPNC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 536.68, ALogP 2.73, HBA 6, HBD 4, PSA 150.54, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)cc1C
InChIKey: BYNUVELTFRYSNU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 550.7, ALogP 3.04, HBA 6, HBD 4, PSA 150.54, QED 0.38
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: XFLDZCZKAVQGOE-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.47, ALogP 4.86, HBA 7, HBD 1, PSA 123.91, QED 0.3
Compound (SMILES): Cn1cncc1[C@](N)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: XFLDZCZKAVQGOE-AREMUKBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.47, ALogP 4.86, HBA 7, HBD 1, PSA 123.91, QED 0.3
Compound (SMILES): COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: MWUKOHOBDTWNMQ-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.5, ALogP 4.87, HBA 8, HBD 1, PSA 133.14, QED 0.27
Compound (SMILES): COc1cccc(-c2cc(C#N)cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIKey: FBXAUVHISXRYSQ-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.51, ALogP 4.84, HBA 7, HBD 1, PSA 113.79, QED 0.4
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC#N)CC2)cc1)C(F)(F)F
InChIKey: IHSUMNRQVFTRRP-KLHJMIIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 408.46, ALogP 4.92, HBA 3, HBD 1, PSA 64.33, QED 0.73
Compound (SMILES): CC(C)(C#N)C[C@H]1CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: PZBZXZHGYMAIMC-NVVBAYIOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 436.52, ALogP 5.56, HBA 3, HBD 1, PSA 64.33, QED 0.63
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CO)CC2)cc1
InChIKey: HWVGRXNBCKXTCV-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 415.56, ALogP 2.04, HBA 5, HBD 1, PSA 73.74, QED 0.75
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(CN3CCOCC3)CC2)cc1
InChIKey: ZCTFCIROSWFYBV-JOCHJYFZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.67, ALogP 2.38, HBA 6, HBD 0, PSA 65.98, QED 0.57
Compound (SMILES): C[C@@H]1CN(CCc2cccnc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: CHXVGBDXNRZKOE-QRIPLOBPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.52, ALogP 2.79, HBA 5, HBD 1, PSA 73.74, QED 0.72
Compound (SMILES): C[C@@H]1CN(CCc2ccccn2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: HATUMRZTCLZXBM-QRIPLOBPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 457.52, ALogP 2.79, HBA 5, HBD 1, PSA 73.74, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1)NO
InChIKey: JMWCDNZQKRQNGS-DHZHZOJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was induced by 50%, Colo205 cells was cultivated in 96 well plate at 1.5×105 cells/well for 24 h. Colo205 cells were subsequently treated with HDAC inhibitors at different doses (in duplicates, 9 doses treatment, 4-fold dilutions from 100 μM). After treatment for 24 h, cells were lysed and the protein concentration was determined.The ELISA plate (immulon 2HB plate, Biolaboratories Pte Ltd) was coated with 4 μg/ml of mouse monoclonal antibody against H3 at 4° C. overnight. After removed mouse monoclonal antibody against H3, the plate was washed with PBS buffer containing 0.05% Tween-20 and blocked with the superblock solution (Pierce Pte Ltd) at 37° C., 1 h. The superblock solution was removed and the plate was washed with the PBS buffer containing 0.05% Tween. The AcH3 peptide, H3 peptide and the protein lysates from treated Colo205 with the HDAC inhibitors were applied. The capture reaction between the primary antibody and the antigen, which is histone 3 in the samples, was carried out at 37° C. for 1 h. After removing the samples, the plate was washed with PBS buffer containing 0.05% Tween. The secondary antibody, 0.5 μg/ml of rabbit polyclonal antibody against AcH3 (Lys9/14), was applied to detect the acetylation H3 in the samples at 37° C. for 1 h. After removing the secondary antibodies, the plate was washed with PBS buffer containing 0.05% Tween. The detection antibody was applied to detect the secondary antibody that captured AcH3 in the samples at 37° C. for 30 min. The substrate, 1-step Turbo TMB (Pierce Pte Ltd) was applied for 30 min until the color was developed. The reaction was stopped using 1M H2SO4. The absorbance was measured at OD450 nm using Spectromax reader (Molecular Devices Corporation, Sunnyvale, Calif.).
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.51, ALogP 2.67, HBA 6, HBD 2, PSA 79.62, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCc1ccccc1)NO
InChIKey: NVHALBAGLRENOI-DTQAZKPQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 411.51, ALogP 4.58, HBA 4, HBD 2, PSA 67.15, QED 0.25
Compound (SMILES): CCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: IKIBXHADESLBBT-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.43, ALogP 3.75, HBA 4, HBD 2, PSA 67.15, QED 0.39
Compound (SMILES): COCCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: IEOXQIYOOGMONS-JLHYYAGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 379.46, ALogP 3.38, HBA 5, HBD 2, PSA 76.38, QED 0.26
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC4CC4)nc32)c1
InChIKey: DJEOUFPKQANXEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.42, ALogP 3.49, HBA 7, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: QCPZDWSHEPNHDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.46, ALogP 3.36, HBA 8, HBD 1, PSA 83.2, QED 0.48
Compound (SMILES): COc1cccc(-n2c(=O)n(C(C)c3ccccc3)c3cnc(NC4CC4)nc32)c1
InChIKey: YVTRRGUYCMDLRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 401.47, ALogP 3.77, HBA 7, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): COc1cccc(-n2c(=O)n(C)c3cnc(NC4CC4)nc32)c1
InChIKey: AJRRIEGYRSNLNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2641 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.35, ALogP 1.7, HBA 7, HBD 1, PSA 73.97, QED 0.79
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)N2CCOCC2)c2ccccc2)CC1
InChIKey: PUGPDYKKGKTOQZ-JWIMYKKASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 468.65, ALogP 3.91, HBA 6, HBD 1, PSA 75.52, QED 0.67
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)N2CCN(C)CC2)c2ccccc2)CC1
InChIKey: HJYNPOYFJFVNCP-QBGQUKIHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 481.69, ALogP 3.82, HBA 6, HBD 1, PSA 69.53, QED 0.65
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIKey: ITCCUUDZMVHYGN-KUXBLMNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 501.67, ALogP 5.81, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1
InChIKey: FMROLDYZPAJDIZ-IMMUGOHXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 473.61, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nnc[nH]3)ccc2N)n1
InChIKey: VHPZLMWISYFRDK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.41, ALogP 2.56, HBA 7, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIKey: JEBOJMQHVUEKBE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to recombinant wild-type human pancreatic glucokinase expressed in Escherichia coli K-12 at 11 uM by isothermal titration calorimetry in presence of 200 mM glucose
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.44, ALogP 2.57, HBA 8, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ncns2)c1
InChIKey: TZNGPMVMDHBLDN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 333.4, ALogP 1.65, HBA 9, HBD 2, PSA 111.61, QED 0.7
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIKey: AZMDKDLMECFFMX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.43, ALogP 1.96, HBA 9, HBD 2, PSA 111.61, QED 0.69
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ccccn2)c1
InChIKey: TYXKKHYHRXJCGS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.39, ALogP 2.2, HBA 7, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2cccnc2)c1
InChIKey: OOKTUKMFWVBRRT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 2.2, HBA 7, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc4ncccc4c3)cccc21
InChIKey: JCPAJFRCLCWAKW-JXMROGBWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 537.52, ALogP 5.45, HBA 6, HBD 1, PSA 90.29, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3cnc4ccccc4n3)cccc21
InChIKey: AIHBNUULUGTKAA-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 538.51, ALogP 4.85, HBA 7, HBD 1, PSA 103.18, QED 0.25
Compound (SMILES): OCCN1CCC(c2ccc3c(-c4ccncn4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: BCYXFERZFSAFEC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 416.5, ALogP 4.6, HBA 4, HBD 2, PSA 65.04, QED 0.5
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(C4CCNCC4)ccc3c2-c2ccncc2)cc1
InChIKey: AIXLZYVZYBHMSA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 371.46, ALogP 5.5, HBA 2, HBD 2, PSA 40.71, QED 0.5
Compound (SMILES): CN1CCC(c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: WRBWQEVWLVOZMN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 385.49, ALogP 5.85, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): CCN1CCC(c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: YDVVSWHDAMAWRQ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 399.51, ALogP 6.24, HBA 2, HBD 1, PSA 31.92, QED 0.44
Compound (SMILES): CCC(F)(F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: KMESOOYCTQWBIE-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.44, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): C=CC(F)(F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: GOXSELCOLRKLCT-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.42, ALogP 3.31, HBA 7, HBD 3, PSA 111.88, QED 0.28
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)F)o1
InChIKey: DDMTYZBTPDHBMN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.45, ALogP 3.24, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)C(F)(F)F)o1
InChIKey: IACZVCYFISPAOZ-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.38, ALogP 3.69, HBA 7, HBD 3, PSA 111.88, QED 0.26
Compound (SMILES): CS(=O)(=O)O.Cc1cc(C)cc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1
InChIKey: PBBJKWUIEUGYKC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.31, ALogP 1.68, HBA 3, HBD 2, PSA 107.5, QED 0.64
Compound (SMILES): CS(=O)(=O)O.Cc1oc(-c2cccc(F)c2)nc1C(=O)N=C(N)N
InChIKey: XKHUGZMUDUFHEG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 262.24, ALogP 1.2, HBA 3, HBD 2, PSA 107.5, QED 0.62
Compound (SMILES): CS(=O)(=O)O.Cc1oc(-c2cc(F)ccc2F)nc1C(=O)N=C(N)N
InChIKey: GYBPUPHMBKDWTC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.23, ALogP 1.34, HBA 3, HBD 2, PSA 107.5, QED 0.64
Compound (SMILES): CS(=O)(=O)O.Cc1oc(-c2cc(F)cc(F)c2)nc1C(=O)N=C(N)N
InChIKey: NHURPOGAIDADSW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 280.23, ALogP 1.34, HBA 3, HBD 2, PSA 107.5, QED 0.64
Compound (SMILES): CS(=O)(=O)O.Cc1oc(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N
InChIKey: QPHKAAILIOTCIR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 278.7, ALogP 1.72, HBA 3, HBD 2, PSA 107.5, QED 0.64
Compound (SMILES): CS(=O)(=O)O.Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N
InChIKey: LBKSJUVLEUEETB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.7, ALogP 1.72, HBA 3, HBD 2, PSA 107.5, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)cc1
InChIKey: SEODTXMDIACADJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.55, ALogP 5.07, HBA 7, HBD 1, PSA 103.27, QED 0.29
Compound (SMILES): Cc1cccc(C)c1N1CCN(C(=O)CCN(C)CCC2c3ccccc3-c3ccccc32)CC1.Cl
InChIKey: HPERWXIBXUSBPL-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 467.66, ALogP 5.48, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): CN(CCC(=O)N1CCN(c2cccc(=O)n2C)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: MVOHUCZVXSEBIN-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 470.62, ALogP 3.56, HBA 5, HBD 0, PSA 48.79, QED 0.53
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(=O)n(C)n2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: YPHGJEOWOHFIGV-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 471.61, ALogP 2.95, HBA 6, HBD 0, PSA 61.68, QED 0.53
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccncc2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: ZSLJRPQNHFQDIQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 440.59, ALogP 4.25, HBA 4, HBD 0, PSA 39.68, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3ccc(N4Cc5ccccc5C4)cc3)c2cc1OC
InChIKey: YDFSDWFVXLJPNL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.47, ALogP 4.91, HBA 6, HBD 1, PSA 59.51, QED 0.52
Compound (SMILES): CC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)CC1
InChIKey: MNDAULMXDHEBME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.52, ALogP 3.54, HBA 5, HBD 3, PSA 121.44, QED 0.46
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIKey: TUHOKINPVPLRLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.6, ALogP 2.53, HBA 5, HBD 3, PSA 121.44, QED 0.55
Compound (SMILES): CC(C)(C#N)C[C@H]1CC[C@@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: PZBZXZHGYMAIMC-QUZZAMIASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.52, ALogP 5.56, HBA 3, HBD 1, PSA 64.33, QED 0.63
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC3(C#N)CC3)CC2)cc1)C(F)(F)F
InChIKey: WOJRSKBBEWCOHE-BPXKWBHBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.5, ALogP 5.31, HBA 3, HBD 1, PSA 64.33, QED 0.66
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CCC(CC(N)=O)CC2)C2CC2)cc1)C(F)(F)F
InChIKey: RXMBFCVAEARSOW-SKMDKRRUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.45, ALogP 3.5, HBA 3, HBD 2, PSA 83.63, QED 0.75
Compound (SMILES): Oc1c(-c2nnc(Cc3ccc(F)cc3)[nH]2)ncc2cccnc12
InChIKey: VNBMTBOVZFWRAI-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.31, ALogP 2.85, HBA 5, HBD 2, PSA 87.58, QED 0.61
Compound (SMILES): Oc1c(-c2nnc(Cc3ccc(Cl)cc3)[nH]2)ncc2cccnc12
InChIKey: PSAASEUJKQTBSU-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 337.77, ALogP 3.36, HBA 5, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): Oc1c(-c2nnc(Cc3cccc(Cl)c3)[nH]2)ncc2cccnc12
InChIKey: UCATYRYLEQBYDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 337.77, ALogP 3.36, HBA 5, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): COc1cccc(Cc2nnc(-c3ncc4cccnc4c3O)[nH]2)c1
InChIKey: JUOBZUUSGVRCLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.35, ALogP 2.72, HBA 6, HBD 2, PSA 96.81, QED 0.6
Compound (SMILES): COc1ccc(Cc2nnc(-c3ncc4cccnc4c3O)[nH]2)cc1OC
InChIKey: RIIRQZDHOJXXCR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.38, ALogP 2.73, HBA 7, HBD 2, PSA 106.04, QED 0.56
Compound (SMILES): C[C@@H]1CN(CC(F)(F)c2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: ZSIVBDKHGVHTKM-NYRJJRHWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 493.5, ALogP 3.34, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): C[C@@H]1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: BCKFFQISRMBMLR-NYRJJRHWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 493.5, ALogP 3.34, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): C[C@@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: AWPVHYLYCREWTR-OQHSHRKDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.56, ALogP 3.28, HBA 5, HBD 1, PSA 73.74, QED 0.68
Compound (SMILES): C[C@@H]1CN(CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: YYJQXYCFCBXRDT-OQHSHRKDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 483.56, ALogP 3.28, HBA 5, HBD 1, PSA 73.74, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCCC1=O)NO
InChIKey: NFUKCCHKXJDEGH-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.52, ALogP 3.35, HBA 5, HBD 2, PSA 87.46, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCOCC1)NO
InChIKey: QVFFSKXKUJVVFF-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.54, ALogP 3.06, HBA 6, HBD 2, PSA 79.62, QED 0.31
Compound (SMILES): CCN(CC)CCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FFXUDLUXUIJFSS-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.53, ALogP 3.68, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO
InChIKey: RCDIZKAYZBEALO-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.51, ALogP 3.44, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): COc1cccc(-n2c(=O)n(-c3ccccc3OC)c3cnc(NC4CC4)nc32)c1
InChIKey: UIPGYPFXNHMJOO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5122 nM (pChEMBL 5.289999961853027)
Descriptors: MW 403.44, ALogP 3.16, HBA 8, HBD 1, PSA 83.2, QED 0.53
Compound (SMILES): CNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIKey: ZGPSYEBKBSDPDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.39, ALogP 2.96, HBA 7, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): CCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIKey: GBWIHBQNJASNMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.41, ALogP 3.35, HBA 7, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC(C)C)nc32)c1
InChIKey: NKRRZFOQPKVEPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.44, ALogP 3.74, HBA 7, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1
InChIKey: FMROLDYZPAJDIZ-JPYJTQIMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 473.61, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIKey: ITCCUUDZMVHYGN-CPJSRVTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.67, ALogP 5.81, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1.Cl
InChIKey: WFYQWWODHOSYDK-IAFNJVLHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.61, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1.Cl
InChIKey: YNPNDZCAIVVHTC-ANXYTEBKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 501.67, ALogP 5.81, HBA 5, HBD 1, PSA 63.05, QED 0.5
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ccncc2)c1
InChIKey: OGRNYDVHHTWSFN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.39, ALogP 2.2, HBA 7, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2ccccc2)c1
InChIKey: BQSVXOLORKZUOA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.4, ALogP 2.8, HBA 6, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2nccs2)c1
InChIKey: SGEAXPZPLDIFIY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 332.41, ALogP 2.26, HBA 8, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Sc3nncn3C)ccc2N)s1
InChIKey: USUMNIYLFMJINZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.44, ALogP 2.57, HBA 8, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIKey: HYOOETYSCFRNOM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.48, ALogP 2.43, HBA 10, HBD 2, PSA 125.02, QED 0.47
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2nc(CO)cs2)c1
InChIKey: LKZJPECMORAGJJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.44, ALogP 1.75, HBA 9, HBD 3, PSA 118.95, QED 0.59
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: KDXAPWKBYAQWBD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at IC50 in presence of ATP
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3cccnc3)nn2)c1
InChIKey: MEQHVZGHLVJUIW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccccn3)nn2)c1
InChIKey: HCNFKUQQFWCLQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: PBSCJZOXINETHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at IC50 in presence of ATP
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3cccnc3)nn2)c1
InChIKey: ROHILOOLAQZOCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): OCCN1CCC(c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: XSXZCGAGBCHSBX-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 415.51, ALogP 5.21, HBA 3, HBD 2, PSA 52.15, QED 0.47
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(N4CCOCC4)ccc3c2-c2ccncc2)cc1
InChIKey: CSXQIVPDKYFOKY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 373.43, ALogP 4.87, HBA 3, HBD 1, PSA 41.15, QED 0.56
Compound (SMILES): CN1CC(c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)C1
InChIKey: LCKAEEZYJHPUIR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 357.43, ALogP 5.07, HBA 2, HBD 1, PSA 31.92, QED 0.56
Compound (SMILES): CN1CCC(Cc2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: GANUZQYHJCJDNI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 399.51, ALogP 5.92, HBA 2, HBD 1, PSA 31.92, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(Cl)o3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: XDIAMTWURDXGAQ-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.79, ALogP 3.4, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(Cl)c(Cl)o3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: JAQGOALYPJHHST-INIZCTEOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.24, ALogP 4.05, HBA 7, HBD 3, PSA 111.88, QED 0.35
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cc(Cl)co3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: RDLJCEZYIYATCE-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.79, ALogP 3.4, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): CS(=O)(=O)O.Cc1oc(-c2cc(Cl)ccc2Cl)nc1C(=O)N=C(N)N
InChIKey: BTNXYSSWYQMDRZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 313.14, ALogP 2.37, HBA 3, HBD 2, PSA 107.5, QED 0.65
Compound (SMILES): CS(=O)(=O)O.Cc1oc(-c2cc(Cl)cc(Cl)c2)nc1C(=O)N=C(N)N
InChIKey: KWTBYDNSRDGBQT-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE1 expressed in PS120 cells assessed as imposed acidosis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.14, ALogP 2.37, HBA 3, HBD 2, PSA 107.5, QED 0.65
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)cc1Cl
InChIKey: LMZHFUQMQDTSFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 243.69, ALogP 4.31, HBA 2, HBD 0, PSA 33.02, QED 0.79
Compound (SMILES): Cc1ccccc1Sc1ccc(C#N)cc1Cl
InChIKey: XNDBEERQWNGTKH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 259.76, ALogP 4.67, HBA 2, HBD 0, PSA 23.79, QED 0.78