lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: LYSMIARHRJVSBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 336.31, ALogP 2.62, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIKey: QAQYSXUIQQIGHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 336.31, ALogP 2.62, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): CC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(c1ccccc1)n1nnc2ccccc21
InChIKey: KDMISQLRTSCPQK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.39, ALogP 4.66, HBA 4, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): O=c1cc(OCc2cccc3ccccc23)ccn1Cc1ccccc1Cl
InChIKey: IPERXMXDKZGARN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.86, ALogP 5.28, HBA 3, HBD 0, PSA 31.23, QED 0.47
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(-n2ccccc2=O)nc1
InChIKey: DCEORBKVWCVUFX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 510.34, ALogP 4.45, HBA 7, HBD 2, PSA 115.21, QED 0.4
Compound (SMILES): N#Cc1ccc(COc2ccn(Cc3ccccc3Cl)c(=O)c2)cc1
InChIKey: HXAFECGSNVCNLM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.81, ALogP 4, HBA 4, HBD 0, PSA 55.02, QED 0.7
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3ccncc3)ccc2n1CC1CCOCC1
InChIKey: JWLNFRHNPUKINE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 413.54, ALogP 3.99, HBA 6, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3nccs3)ccc2n1CC1CCOCC1
InChIKey: MPSJVQFSPPXGIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.57, ALogP 4.05, HBA 7, HBD 0, PSA 74.08, QED 0.64
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(CN)cc3)ccc2n1CC1CCOCC1
InChIKey: WJZVDKXIKVABIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.6, ALogP 4.05, HBA 6, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): CC(=O)N(C)Cc1ccc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)cc1
InChIKey: HEVNIWPXISHSFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.66, ALogP 4.57, HBA 6, HBD 0, PSA 81.5, QED 0.5
Compound (SMILES): CCc1nc(-c2nc(C)cs2)c2sccc2n1
InChIKey: POLYXEOIYQFPSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 261.38, ALogP 3.69, HBA 5, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): CCc1nc(-c2ncc[nH]2)c2sccc2n1
InChIKey: ZSWIQFDBESSLGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 230.3, ALogP 2.64, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CCc1nc(-n2nccn2)c2sccc2n1
InChIKey: UUVWJUFHLHQBGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 231.28, ALogP 1.83, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CCc1nc(-c2ccccn2)c2sccc2n1
InChIKey: RJLBQJZGTPMDPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 241.32, ALogP 3.32, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): CCc1nc(-c2ccoc2)c2sccc2n1
InChIKey: XVRNMWQROQLUBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 230.29, ALogP 3.51, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CCc1nc(-c2nccs2)c2sccc2n1
InChIKey: YNBYJWXOQPYWEM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 247.35, ALogP 3.38, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CCOc1ccccc1CNC(=O)c1nc(C(C)(C)C)nc(O)c1O
InChIKey: BKHJHHIIMXQCTK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 3, PSA 104.57, QED 0.77
Compound (SMILES): CC(C)(C)c1nc(O)c(O)c(C(=O)NCc2cccc3cc[nH]c23)n1
InChIKey: ZUIYPJQQZGBVLU-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 = 10 nM (pChEMBL 8)
Descriptors: MW 340.38, ALogP 2.6, HBA 5, HBD 4, PSA 111.13, QED 0.59
Compound (SMILES): CC(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: UJZVTGOPYAKBIB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 319.34, ALogP 2.25, HBA 5, HBD 3, PSA 95.34, QED 0.81
Compound (SMILES): Cc1cc2cc(Nc3ncnn4cc(OC[C@@H](C)O)c(C)c34)cnc2[nH]1
InChIKey: UFHZPQUCRBIJFF-LLVKDONJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.4, ALogP 2.73, HBA 7, HBD 3, PSA 100.36, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1
InChIKey: QBZHGWVJIIGZNU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468.6, ALogP 4.79, HBA 4, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): Cc1cc2cc(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)cnc2[nH]1
InChIKey: TWMZCSILGUQRIG-LLVKDONJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 353.38, ALogP 2.77, HBA 7, HBD 2, PSA 97.56, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: BMMXYTGQGZIMDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.55, ALogP 4.87, HBA 4, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: RKDSFEZOQXKQOR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.59, ALogP 4.6, HBA 4, HBD 2, PSA 78.67, QED 0.53
Compound (SMILES): CNCc1cnccc1Oc1ccc(Cl)cc1Cl
InChIKey: MPTXQMSURVDICU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 283.16, ALogP 3.9, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CN(C)Cc1cnccc1Oc1ccc(Cl)cc1Cl
InChIKey: JTDKALUSBWIJPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 297.19, ALogP 4.24, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCOc1cc(Cl)ccc1Oc1ccncc1CNC
InChIKey: YMESBXUQEPAMAY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 292.77, ALogP 3.65, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(C)cc1OC
InChIKey: ZEFZLXPQUSMAFT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 272.35, ALogP 3.22, HBA 4, HBD 1, PSA 43.38, QED 0.91
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(F)cc1C
InChIKey: JRNAGNLSMXSNPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 260.31, ALogP 3.35, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Cn1nccc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: FYRLXCDBIMGTKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cn1cc(-c2cccc3c2CCC3c2ncc[nH]2)cn1
InChIKey: RGODJQWSYIQDDR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: MACSPWGTMJSVNZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 264.33, ALogP 3.19, HBA 2, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): N.N.N.N.O=P(O)(O)OC[C@H]1O[C@H](OCCCCCCO[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: HIWNJCJKPSATLK-YITZLVSXSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 602.42, ALogP -3.59, HBA 14, HBD 10, PSA 291.82, QED 0.06
Compound (SMILES): COC(=O)c1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: FINXTYDWQCXWIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 349.35, ALogP 2.5, HBA 8, HBD 1, PSA 109.06, QED 0.56
Compound (SMILES): C#CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: BJWRNMDFZRRXMB-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 310.4, ALogP 1.49, HBA 3, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): c1cc(-c2cn[nH]c2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: ZXQIPWRUBBPGML-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 250.31, ALogP 2.88, HBA 2, HBD 2, PSA 57.36, QED 0.73
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3cccc(Cl)c3)c2n1
InChIKey: XPJKLXMFGDTXCL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.76, ALogP 3.37, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): Cc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: PYKOCNGJHAJHDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CN(C)CCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(N2CCCCC2=O)cc1
InChIKey: AUSYXSAYCHFBCG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 570.48, ALogP 5.35, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(N2CCCCC2=O)cc1
InChIKey: YUPGZDAFRGDBMB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 513.38, ALogP 5.42, HBA 5, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): O=C(Nc1c(O)cc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2=O)cc1
InChIKey: RMNOMAVSJFKSPH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 499.35, ALogP 5.12, HBA 5, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1Cc1ccccc1Cl
InChIKey: NOCOHMWGLHWBFS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.8, ALogP 4.13, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(C#N)cc3)ccc2n1CC1CCOCC1
InChIKey: MJCZEFJBJWLZRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 437.57, ALogP 4.46, HBA 6, HBD 0, PSA 84.98, QED 0.6
Compound (SMILES): O=c1cc(O)ccn1Cc1ccc(O)cc1
InChIKey: YKCLTQWPDQIONW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.22, ALogP 1.31, HBA 4, HBD 2, PSA 62.46, QED 0.8
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1Cc1ccccc1
InChIKey: MPCPIBFZAKSVAX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 291.35, ALogP 3.48, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3c(Cl)cccc3Cl)ccc2n1CC1CCOCC1
InChIKey: DEJWIJDVKUDRRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.45, ALogP 5.9, HBA 5, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3cccc(C#N)c3)ccc2n1CC1CCOCC1
InChIKey: IWEFTUKNURVIIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.57, ALogP 4.46, HBA 6, HBD 0, PSA 84.98, QED 0.6
Compound (SMILES): OCCNc1nc(-c2cccs2)c2sccc2n1
InChIKey: YBNJFMGHISFAAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 277.37, ALogP 2.82, HBA 6, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CCc1nc(-c2ccco2)c2sccc2n1
InChIKey: UPHUXPVSRYTEBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 230.29, ALogP 3.51, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CN(C)c1nc(-c2cccs2)c2sccc2n1
InChIKey: HKAACASDXFXZSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 261.38, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): COc1nc(-c2cccs2)c2sccc2n1
InChIKey: AWFQBTPSFUTIDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 248.33, ALogP 3.43, HBA 5, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): CCNc1nc(-c2cccs2)c2sccc2n1
InChIKey: BQKICNAFISUHIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 261.38, ALogP 3.85, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): OC(c1ccccc1)c1nc(C(F)(F)F)nc2ccccc12
InChIKey: OQEUHHSXHLBOGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 6493 nM (pChEMBL 5.190000057220459)
Descriptors: MW 304.27, ALogP 3.73, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): OC(c1ccccc1)c1nc(C(F)(F)F)nc2ccsc12
InChIKey: DDCSPUVXAWCVQI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 3055 nM (pChEMBL 5.510000228881836)
Descriptors: MW 310.3, ALogP 3.79, HBA 4, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc([N+](=O)[O-])c3o2)cc1
InChIKey: IRLNORCEIAIUDH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.84, ALogP 5.38, HBA 6, HBD 1, PSA 107.5, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: YOORUWXTIXHVGF-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 607.69, ALogP 5.81, HBA 8, HBD 3, PSA 112.89, QED 0.2
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(Cl)c5c4CCC5)cc3)nc2c1
InChIKey: FNRWRFBMRAOMIF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 446.93, ALogP 6.27, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@H](C)c3ccccc3)c(C)c12
InChIKey: YOORUWXTIXHVGF-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 607.69, ALogP 5.81, HBA 8, HBD 3, PSA 112.89, QED 0.2
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3o2)cc1
InChIKey: LZWGDCHIGSRFHE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 494.39, ALogP 6.86, HBA 4, HBD 1, PSA 64.36, QED 0.31
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C#N)cc(Cl)c3o2)cc1
InChIKey: HHWXRJCHILYLEI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.85, ALogP 5.35, HBA 5, HBD 1, PSA 88.15, QED 0.47
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1
InChIKey: PCTKZYXDBNHYTO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.29, ALogP 6.13, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CCC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: VNQIMXQVIYMUCK-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 466.49, ALogP 3.13, HBA 8, HBD 1, PSA 105.09, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3C(C)(C)C)c1
InChIKey: BBIJJDJJZVSTNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.42, ALogP 2.99, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3Cc2ccccc2)c1
InChIKey: DDIXHPXVGIONCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.43, ALogP 3.29, HBA 6, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIKey: DMLMAKLBRHWXPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.51, ALogP 3.83, HBA 7, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3C)c1
InChIKey: PXFXJOGXQKPTTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 296.33, ALogP 1.77, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1Cl)c1csc(-c2cccnc2)n1
InChIKey: RQNRKBPJNOGFQG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: GGJOUERPEMZCOT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.92, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C(=O)N2)c1
InChIKey: OJFPQOAVNHLJCK-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 4957 nM (pChEMBL 5.300000190734863)
Descriptors: MW 583.66, ALogP 3.54, HBA 5, HBD 4, PSA 96.94, QED 0.26
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)[C@@H]1CN(Cc2ccccc2)C(=O)N1
InChIKey: XIHBZDLDTUBMCD-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 540.59, ALogP 3.48, HBA 4, HBD 4, PSA 93.7, QED 0.3
Compound (SMILES): Cc1ccc(CSc2nc3cc(F)c(N4CCNCC4)cc3[nH]2)cc1
InChIKey: WDQXCHYZLLWIJI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.47, ALogP 3.71, HBA 4, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): Cc1ccccc1CSc1nc2cc(F)c(N3CCNCC3)cc2[nH]1
InChIKey: QKDZLJBIJIMGBS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 356.47, ALogP 3.71, HBA 4, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): Cc1cccc(CSc2nc3cc(F)c(N4CCNCC4)cc3[nH]2)c1
InChIKey: KUOMGSRTKNJTRH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.47, ALogP 3.71, HBA 4, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): COc1cc(F)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: XSZZVXRYXJUWCA-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 317.36, ALogP 2.94, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): Fc1cc2nc(SCc3ccccc3)[nH]c2cc1N1CCNCC1
InChIKey: QVTSAYNVDWHLPK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.44, ALogP 3.4, HBA 4, HBD 2, PSA 43.95, QED 0.71
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc(Br)c3o2)cc1
InChIKey: CXHMRQHUXOJFOQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 471.74, ALogP 6.24, HBA 4, HBD 1, PSA 64.36, QED 0.37
Compound (SMILES): COC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)c2c1C
InChIKey: NVXMCSRBATURAJ-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.65, ALogP 4.08, HBA 9, HBD 3, PSA 122.12, QED 0.27
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc(C)c5c4CCC5)cc3)nc2c1
InChIKey: FUOUVOAVLJXZTC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.52, ALogP 5.93, HBA 4, HBD 1, PSA 64.36, QED 0.43
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1
InChIKey: UPOZHEPYKTXDHX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.45, ALogP 5.44, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CC(=O)c1cc(C)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: SHNIXQXKKHCCRG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.46, ALogP 5.33, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): CCCCOc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: TWUUAAGXROMAKI-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 408.45, ALogP 3.59, HBA 6, HBD 1, PSA 78.79, QED 0.6
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: RZOWMIBYDGMCIP-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 466.49, ALogP 3.13, HBA 8, HBD 1, PSA 105.09, QED 0.53
Compound (SMILES): CCCCc1ccc(NC(=O)Cn2ccc3c(OC(C)C(=O)OCC)cccc3c2=O)cc1
InChIKey: MKCSFKOEBZDEIP-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.54, ALogP 4.31, HBA 6, HBD 1, PSA 86.63, QED 0.47
Compound (SMILES): O=C1NC(=O)c2ccc(-c3ccoc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: VFJQYKOAZFSECZ-IWIPYMOSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.5, ALogP 4.66, HBA 5, HBD 2, PSA 74.58, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(NCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIKey: LKYUBYFPTUNPFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.58, ALogP 3.73, HBA 8, HBD 3, PSA 100, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(OCCN3CCCC3)nc3c2cnn3-c2ccccc2)c1
InChIKey: HFOOHLGXWPGQDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.57, ALogP 3.7, HBA 8, HBD 2, PSA 97.2, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(C)nc3c2cnn3-c2ccccc2)c1
InChIKey: XDYZFMGLVBMIQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.43, ALogP 3.54, HBA 6, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)c(F)cc3F)C(=O)N2)c1
InChIKey: VNUBIZBPCBGZAL-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 569.63, ALogP 2.94, HBA 5, HBD 4, PSA 96.94, QED 0.25
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3C(F)(F)F)C(=O)N2)c1
InChIKey: IQKLZHGBNUDGHR-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 583.66, ALogP 3.54, HBA 5, HBD 4, PSA 96.94, QED 0.26
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIKey: WUINFQUMQLJWPY-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CONC(=S)Nc1ccc2ccccc2c1
InChIKey: YUNXEUCJXVLPGN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.31, ALogP 2.69, HBA 2, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): COc1cc(F)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: XSZZVXRYXJUWCA-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.36, ALogP 2.94, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): CSc1nc2cc(F)c(N3CCNCC3)cc2[nH]1
InChIKey: RPKPHHAOHRYPRW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 266.35, ALogP 1.83, HBA 4, HBD 2, PSA 43.95, QED 0.81
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram uptake at human 5HTT expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)NC(C)C)c(C)c12
InChIKey: YLPVZKWVIJFOON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.62, ALogP 4.46, HBA 8, HBD 3, PSA 112.89, QED 0.31
Compound (SMILES): OC(c1ccccc1)c1cc(C(F)(F)F)nc2ccccc12
InChIKey: CCEVSDBDTAPCRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 9524 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.28, ALogP 4.34, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)c2c1C
InChIKey: VHIZLNMGYAFBOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.62, ALogP 4.46, HBA 8, HBD 3, PSA 112.89, QED 0.3
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(C(=O)O)c3o2)cc1
InChIKey: QHZMBVMBLPKGBV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 402.41, ALogP 4.52, HBA 5, HBD 2, PSA 101.66, QED 0.49
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)c2c1C
InChIKey: PEKBDXNYIPOYCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 531.59, ALogP 4.07, HBA 8, HBD 3, PSA 112.89, QED 0.33
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(C)c3o2)cc1
InChIKey: ZMFYMYFOXKVDCQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COC(=O)c1cccc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIKey: KCDKBOJTMBIFQE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.43, ALogP 4.61, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(CC)cc3)ccc12
InChIKey: WLFTWVSLWIBVBC-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.48, ALogP 3.53, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(N4CCCC4)cc3o2)cc1
InChIKey: BTLRNQSIGJKLHV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.5, ALogP 5.42, HBA 5, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc12
InChIKey: LKIPYCDCOCCGGK-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.42, ALogP 3.87, HBA 7, HBD 1, PSA 95.86, QED 0.49
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OCC)cc3)ccc12
InChIKey: RXWRDFJTHFVOHG-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.48, ALogP 3.37, HBA 7, HBD 1, PSA 95.86, QED 0.51
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OC)cc3)ccc12
InChIKey: CFQXBSFRUQKYQA-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.45, ALogP 2.98, HBA 7, HBD 1, PSA 95.86, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: OYTBZXSFNNAVKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(OC)nc3c2cnn3-c2ccccc2)c1
InChIKey: RZWDHVYVZGPWEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.43, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc3c2cnn3-c2ccccc2)c1
InChIKey: WJDAXCXTJSCIBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.58, ALogP 3.37, HBA 8, HBD 2, PSA 91.21, QED 0.46
Compound (SMILES): CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3F)C(=O)N2)c1
InChIKey: HJICKJJRWRRYHT-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: Ki = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 551.64, ALogP 2.8, HBA 5, HBD 4, PSA 96.94, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: SGNJNJPGWGTZRY-WBBSEXDBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase tetrameric form by fluorescence anisotrophy
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1691.13
Compound (SMILES): O=C(Nc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c2c1
InChIKey: ABKMGDZCBPLEIX-NQJCQUKBSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Activation of insulin receptor tyrosine kinase in mouse 3T3-L1 cells assessed as increase in 2-deoxy-D-[14C]glucose transport in presence of insulin
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 1241.2
Compound (SMILES): Fc1ccc(CSc2nc3cc(F)c(N4CCNCC4)cc3[nH]2)cc1
InChIKey: SEDYDWNTXCUPNG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.43, ALogP 3.54, HBA 4, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): Fc1ccc(CSc2nc3cc(F)c(N4CCN(CC5CCCCCCC5)CC4)cc3[nH]2)cc1
InChIKey: GJPKKBMGUAKZRZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC from human ORL1 receptor expressed in CHO cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.66, ALogP 6.62, HBA 4, HBD 1, PSA 35.16, QED 0.4
Compound (SMILES): O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-WFASDCNBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 2534 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)c2c1C
InChIKey: ZNUCFVGSCBCAIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.57, ALogP 3.68, HBA 8, HBD 3, PSA 112.89, QED 0.36
Compound (SMILES): O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-IUODEOHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(N)=O)c(C)c12
InChIKey: CDCAOMITNUMWSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.54, ALogP 3.42, HBA 8, HBD 3, PSA 126.88, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)O)c(C)c12
InChIKey: QVQKGLPFJBYLAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.52, ALogP 4.02, HBA 8, HBD 3, PSA 121.09, QED 0.36
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc2c1
InChIKey: YQDLHBSNBSESKB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 416.43, ALogP 4.61, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(F)cc3o2)cc1
InChIKey: ICQFCSKFCKSQHD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human CETP by scintillation proximity assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: UJUOWBOILYZONZ-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 439.42, ALogP 2.88, HBA 8, HBD 1, PSA 129.77, QED 0.32
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(C)cc3)ccc12
InChIKey: JYYSEUPORZMMMG-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.45, ALogP 3.28, HBA 6, HBD 1, PSA 86.63, QED 0.61
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12
InChIKey: IEWJWCQXIOXYLB-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Inhibition of GAL4-tagged NR5A1 by luciferase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 422.48, ALogP 2.69, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(N(C)CCC#N)nc3c2cnn3-c2ccccc2)c1
InChIKey: OUOPQKOQBYYHRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.51, ALogP 3.58, HBA 8, HBD 2, PSA 111.76, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(C)c(Nc2nc(N)nc3c2cnn3-c2ccccc2)c1
InChIKey: FCRBCMOVJUGGHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.42, ALogP 2.81, HBA 7, HBD 3, PSA 110.75, QED 0.51