lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: JCFQLEQXRPWVTQ-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.88, ALogP 6.25, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)NC5CC5)ccc4n3)[C@H]12
InChIKey: CQYXJBJUKWMNMS-BZCWAQAFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.6, ALogP 4.91, HBA 5, HBD 1, PSA 77.52, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: ZOBGGAIYJYPPGQ-ZVUCNBDQSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 582.77, ALogP 4.11, HBA 7, HBD 5, PSA 128.79, QED 0.22
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(CC(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: ACTSIVLHZCAAMO-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.9, ALogP 6.34, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: XVZXRSNHSDCTGA-MHCOZEDOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 275.4, ALogP 1.9, HBA 3, HBD 1, PSA 70.12, QED 0.8
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(O)c1
InChIKey: DAHIJBJEYSTNMR-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 433.49, ALogP 1.24, HBA 5, HBD 4, PSA 136.04, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: DDNVITBNHCJLMB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.4, ALogP 4.53, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)CNc1c(Nc3ccc(Cl)cc3)ncnc1O2
InChIKey: HMKKVSLBZMBEKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.76, ALogP 4.73, HBA 5, HBD 2, PSA 59.07, QED 0.7
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(N)=O
InChIKey: FAQHGIFJDSUBTD-UBICHJKXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.61, ALogP 1.64, HBA 6, HBD 3, PSA 147.9, QED 0.45
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2cc(F)ccc21
InChIKey: FUPGGNAACQZRST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 287.36, ALogP 3.98, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccnc4)c3O)nc2c1
InChIKey: MURBWCHGWQNSHJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 445.44, ALogP 2.92, HBA 6, HBD 6, PSA 186.27, QED 0.18
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(O)ccc4n3)[C@H]12
InChIKey: YPNODZIAJGDHPN-ULELBSKOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 377.48, ALogP 4.96, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3ccc(Cl)cc3)ncnc1O2
InChIKey: HZBPYMDEPLTVAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.8, ALogP 4.6, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: QNTQEBDFEDTHGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 397.26, ALogP 4.99, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2cc(Br)ccc21
InChIKey: RGLVNVQNKVLXGX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.26, ALogP 4.61, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2cc(Cl)c(Cl)cc21
InChIKey: YXOBNIXWNUPVGJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.26, ALogP 5.15, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CCN1CCC(Oc2cc(OC)cc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIKey: YQVIWENUKGWMED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 430.91, ALogP 5.04, HBA 6, HBD 1, PSA 59.51, QED 0.59
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1Cl
InChIKey: XUAXUNDZMZLESI-YOQYIPDJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.96, ALogP 5.91, HBA 4, HBD 0, PSA 48.42, QED 0.57
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor
Measurement: Ki > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): C[C@H](O)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: VFLUBEQSNNICTK-WCABBAIRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 233.31, ALogP 0.86, HBA 4, HBD 2, PSA 48.39, QED 0.76
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
InChIKey: SWPCXTNDGTURLE-MHGIMSBQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 610.69, ALogP -1.4, HBA 8, HBD 18, PSA 389.86, QED 0.11
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1Cn1ccc2cnccc21
InChIKey: JYAHZCJXHOFSSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.83, ALogP 6.01, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCCC3)cc1OC2(C)C
InChIKey: UWAOGXSDWOGLKG-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 351.49, ALogP 5.73, HBA 3, HBD 1, PSA 53.25, QED 0.66
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-c2ccc(C)cc2)cc1O
InChIKey: BBINOZROCFCGOR-VQTJNVASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 638.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.46, ALogP 6.09, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CC(=O)N1Cc2ccc(Br)cc2CCc2ccccc21
InChIKey: OHJLZWHWBWQAFQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.23, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): NC(=O)N1Cc2ccc(Br)cc2CCc2ccccc21
InChIKey: QBLHWKCUKKYYGO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.21, ALogP 3.63, HBA 1, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): CCN1Cc2ccc(Br)cc2CCc2ccccc21
InChIKey: JEAAZMWNYBDYRE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.24, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Clc1ccc2[nH]c(-c3ccccc3Cn3ccc4cnccc43)nc2c1
InChIKey: JNJLFISRSZHOHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.83, ALogP 5.28, HBA 3, HBD 1, PSA 46.5, QED 0.48
Compound (SMILES): O=C(C1CC1)N1Cc2ccc(Br)cc2CCc2ccccc21
InChIKey: JMIIVOFLEUQZNJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 356.26, ALogP 4.49, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC(=O)N1Cc2ccc(N)cc2CCc2ccccc21
InChIKey: AMDWNAYTRGSIOI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 266.34, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3C#N)ccc2CCc2cc(Cl)ccc21
InChIKey: NDBJTNQIYSCDJM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.88, ALogP 5.53, HBA 2, HBD 0, PSA 44.1, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1ccc2ccccc21
InChIKey: UYDZRGPDSJMKBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.84, ALogP 5.6, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): COc1ccc2c(ccn2Cc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: ZGHLJOCCSAXCGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.87, ALogP 5.6, HBA 3, HBD 1, PSA 43.26, QED 0.48
Compound (SMILES): CC1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CCCN3CCCCC3)C2=O)CC1
InChIKey: GWEWFPMLAGKWMJ-YPJJGMIRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 534.14, ALogP 6.98, HBA 5, HBD 0, PSA 37.71, QED 0.33
Compound (SMILES): C(=C/c1cncc(OC[C@@H]2CCCN2)c1)\c1ccncc1
InChIKey: UBTXPQLEIYAULK-CWDCEQMOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 23910 nM (pChEMBL 4.619999885559082)
Descriptors: MW 281.36, ALogP 2.78, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): CC(=O)N1Cc2cc(-c3cccc(C#N)c3)ccc2CCc2cc(Cl)ccc21
InChIKey: ARNVCIFZUSFFIY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.88, ALogP 5.53, HBA 2, HBD 0, PSA 44.1, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1ccc2cc(Cl)ccc21
InChIKey: WPBFPHGAKOYVQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.29, ALogP 6.25, HBA 2, HBD 1, PSA 34.03, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: AYSDUNWXRUGZRO-WZPYTOSHSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 150.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 570.71, ALogP 3.31, HBA 8, HBD 5, PSA 138.02, QED 0.22
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1
InChIKey: AJDYOKZVQRRFOY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.78, ALogP 4.48, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): COc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: SXECTQQHPBTPSD-MIUGBVLSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.44, ALogP 0.95, HBA 7, HBD 5, PSA 124.4, QED 0.41
Compound (SMILES): CN(c1ccc(C(C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: QYKBEJIHKYFJQV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.37, ALogP 3.28, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COC(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: CSIZNYPDEUPVKZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.37, ALogP 4.48, HBA 3, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4Cl)c3O)nc2c1
InChIKey: ZRDAQBSVCRLNEI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.78, ALogP 5.49, HBA 5, HBD 6, PSA 173.38, QED 0.1
Compound (SMILES): N[C@H](COc1cccc(/C=C/c2ccncc2)n1)Cc1c[nH]c2ccccc12
InChIKey: GZSBNAZMOXRWNT-SGQUHAKNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 23270 nM (pChEMBL 4.630000114440918)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): C[C@@H](O)c1ccc2ccccc2c1
InChIKey: AXRKCRWZRKETCK-SECBINFHSA-N
Target: UDP-glucuronosyltransferase 2B7 (SINGLE PROTEIN), Homo sapiens
UniProt: P16662
Assay: Inhibition of UGT2B7
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 172.23, ALogP 2.89, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(Cl)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DLVLZNPDTGAHNM-QNDFHXLGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 419.86, ALogP 1.59, HBA 6, HBD 5, PSA 115.17, QED 0.43
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C#N
InChIKey: PSCZILVEQLTNDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 438.35, ALogP 3.7, HBA 4, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: HPKCKUJJQFHPLT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.35, ALogP 3.7, HBA 4, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(Br)nc3N21
InChIKey: RWHZKUHKJJABFU-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 268.16, ALogP 1.57, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): C[C@@H]1CNC[C@@H]2Cc3ccc(Br)nc3N21
InChIKey: RWHZKUHKJJABFU-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 268.16, ALogP 1.57, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): CCC(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: YPMAPCXWXFAWIZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 472.94, ALogP 6.77, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CCCC(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: MOIFGGMAUNAZIX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1csc2ccccc12
InChIKey: ALSZXGSHRCOWIC-XJDXJNMNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.51, ALogP 4.81, HBA 5, HBD 1, PSA 61.03, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: ZQCHZJXAOKMAFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.82, ALogP 5.36, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)N(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1CCCC1
InChIKey: HPXIBTMXTQFDJX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.43, ALogP 5.14, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4CO)c3O)nc2c1
InChIKey: BUBSNNUJBMVCTO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 474.47, ALogP 3.02, HBA 6, HBD 7, PSA 193.61, QED 0.15
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(CN)c4)c3O)nc2c1
InChIKey: WKBNDTZOSOKKIY-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 473.49, ALogP 2.99, HBA 6, HBD 7, PSA 199.4, QED 0.15
Compound (SMILES): O=C(O)C(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)c1ccccc1
InChIKey: MEXHFMDZWHFHIB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.98, ALogP 7.53, HBA 4, HBD 1, PSA 64.99, QED 0.2
Compound (SMILES): CC(C)(C#N)NC(=O)[C@@H](N)C(C)(C)C
InChIKey: NBVNNEHXHZMMQL-SSDOTTSWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.28, ALogP 0.78, HBA 3, HBD 2, PSA 78.91, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Cn2ccc3cnccc32)c(F)c1
InChIKey: PHGKFDGPRXONDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.4, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Cn2ccc3ncnc-3c2)c(F)c1
InChIKey: KQGGYFMDSOEHOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.39, ALogP 4.13, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KRMLHHOPYDDSGR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.35, ALogP 3.75, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccc(O)cc4)c3O)nc2c1
InChIKey: VWHRLIBRGCHQPR-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.45, ALogP 3.24, HBA 6, HBD 7, PSA 193.61, QED 0.16
Compound (SMILES): CCO[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: OZKJKXGCRKEWKL-NTZNESFSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 261.37, ALogP 1.9, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccc1Cn1ccc2cnccc21
InChIKey: NXPYHUFWZBPNAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.4, ALogP 4.07, HBA 5, HBD 1, PSA 65.38, QED 0.59
Compound (SMILES): O=C1c2c(n(CCCN3CCCCC3)c3ccccc23)[C@H](Oc2ccc(Cl)cc2)CC1N1CCNCC1
InChIKey: ZZVHSBGUJDNNFG-SSYAZFEXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 521.11, ALogP 5.15, HBA 6, HBD 1, PSA 49.74, QED 0.47
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)COc1ccccc1.N
InChIKey: BCGWCGVZBRCNCM-LMOVPXPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 419.46, ALogP 0.98, HBA 5, HBD 3, PSA 125.04, QED 0.6
Compound (SMILES): CCO[C@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: OZKJKXGCRKEWKL-NQBHXWOUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 2385 nM (pChEMBL 5.619999885559082)
Descriptors: MW 261.37, ALogP 1.9, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CC(=O)N1Cc2ccccc2CNc2ccccc21
InChIKey: IOEMQAJBPXQMHQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 252.32, ALogP 3.17, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2cc(Cl)ccc21
InChIKey: MCWAECIYQPQJBO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.81, ALogP 4.5, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccc4cnccc34)c3ccccc23)cc1
InChIKey: GWBUFFQITCTUGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 404.52, ALogP 6.89, HBA 4, HBD 1, PSA 50.7, QED 0.36
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1
InChIKey: VZZMJPCOMQVXJP-AGDVDVTHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 697.83, ALogP 2.51, HBA 8, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: SANAKVHOEONSCW-CXIOJDHNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 724.9, ALogP 2.76, HBA 8, HBD 4, PSA 183.32, QED 0.21
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1
InChIKey: VAQVHYUGAUVNMW-VHHJZTAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 750.94, ALogP 3.15, HBA 8, HBD 4, PSA 183.32, QED 0.21
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1
InChIKey: WJDPCWFIKAZSPS-VHHJZTAKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 749.95, ALogP 2.72, HBA 7, HBD 5, PSA 186.12, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(O)cc1)NC(C)=O)Cc1ccccc1
InChIKey: FDVZPGHXOHUZQJ-BIOQCECJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 8562 nM (pChEMBL 5.070000171661377)
Descriptors: MW 721.9, ALogP 3.24, HBA 6, HBD 7, PSA 201.03, QED 0.04
Compound (SMILES): CC(C)COC(=O)N[C@@H](C1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: LLRMRSHFSJSNEP-ATAJVBCNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 741.88, ALogP 2.27, HBA 9, HBD 7, PSA 229.33, QED 0.09
Compound (SMILES): CC(C)COC(=O)N[C@@H](C1CCCCC1)[C@@H](O)CN(CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: GKFOSUIIDWOOBE-OOWXYQDFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 699.85, ALogP 2.9, HBA 8, HBD 6, PSA 203.47, QED 0.12
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIKey: VSLIGPCKTAQATB-PHGWGBOVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 628.77, ALogP 3.02, HBA 8, HBD 3, PSA 160.21, QED 0.24
Compound (SMILES): CCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: YGRWTFVDMXHDOB-DOCQBQAVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 738.93, ALogP 3.15, HBA 8, HBD 4, PSA 183.32, QED 0.2
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)c1ccccc1
InChIKey: FJEAZKCECWSFQB-DOCQBQAVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 735.93, ALogP 2.33, HBA 7, HBD 5, PSA 186.12, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(O)cc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: HPFQGCSUEXCNCU-KUHXYZIISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 22267 nM (pChEMBL 4.650000095367432)
Descriptors: MW 739.89, ALogP 3.38, HBA 6, HBD 7, PSA 201.03, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccccc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: MPCVSBWCJADVSG-NSWFQPGNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 723.89, ALogP 3.68, HBA 5, HBD 6, PSA 180.8, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)c1ccccc1)C(=O)N[C@H]1CCOC1O
InChIKey: ODVBWVUZXJFGFP-XFXCTGMDSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 604.73, ALogP 3.89, HBA 8, HBD 5, PSA 138.02, QED 0.17
Compound (SMILES): CNC1CCC(Cn2c3c(c4ccccc42)C(=O)C(N2CCN(C)CC2)C[C@H]3Oc2ccc(Cl)cc2)CC1
InChIKey: PBHGXPVLHMQKRM-CRCNIMHKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 535.13, ALogP 5.4, HBA 6, HBD 1, PSA 49.74, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIKey: GTJIBRAODDVZRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.38, ALogP 3.82, HBA 6, HBD 2, PSA 68.3, QED 0.76
Compound (SMILES): Brc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIKey: HSRXRBPVKROIEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.22, ALogP 4.7, HBA 5, HBD 2, PSA 59.07, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIKey: SLZBIOGVOZLGMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 308.32, ALogP 4.08, HBA 5, HBD 2, PSA 59.07, QED 0.75
Compound (SMILES): CC(=O)N1Cc2ccccc2CSc2ccc(Cl)cc21
InChIKey: XYVMZGFYTWODDJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.81, ALogP 4.5, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC(=O)N1Cc2ccc(C(N)=O)cc2CCc2ccccc21
InChIKey: CZYFKRKYUWJFNS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 2.44, HBA 2, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): CC(=O)N1Cc2ccc(NCc3ccccc3)cc2CCc2ccccc21
InChIKey: DHTPYUCMUWDBRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.47, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: DYFCEKWVTCPDCS-MCGMGUOFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 678.83, ALogP 4.71, HBA 7, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)CN(CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1
InChIKey: ZYVOUQPHEYPECI-GEFJNAJGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 697.83, ALogP 3.1, HBA 8, HBD 5, PSA 200.31, QED 0.13
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: PNZAEDWRBZDLCQ-ZPQJGZBASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 698.86, ALogP 2.22, HBA 8, HBD 4, PSA 183.32, QED 0.23
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: SASSGVPLCCARPD-ZVQPWEDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 722.84, ALogP 4.43, HBA 9, HBD 5, PSA 158.69, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(-c2ccccn2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: XCLYWAPLEQAIEX-NGXTUNLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 679.82, ALogP 4.1, HBA 8, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(-c2cccnc2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: OARKPSCQQRKMKX-NGXTUNLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 679.82, ALogP 4.1, HBA 8, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): CN1CCN([C@H]2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CC3CCNCC3)C2=O)CC1
InChIKey: JJJYHZWMXCJWRV-IZZNHLLZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 507.08, ALogP 4.62, HBA 6, HBD 1, PSA 49.74, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2
InChIKey: SYJIYJSNAYNAFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.35, ALogP 3.95, HBA 6, HBD 2, PSA 68.3, QED 0.76
Compound (SMILES): O=C(O)c1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIKey: NBEDWPSUGFSPMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.23, ALogP 4.4, HBA 6, HBD 3, PSA 96.37, QED 0.59
Compound (SMILES): COc1cc(OC2CCNCC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIKey: JFJUDTHJJPEOAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.86, ALogP 4.31, HBA 6, HBD 2, PSA 68.3, QED 0.66
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3ccc(C)cc3)cc1OC2(C)C
InChIKey: BNNTYBVRZLELKE-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 95.49 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.46, ALogP 5.98, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CCCCc1c(-c2ccccc2OC)ncn1Cc1cccc(-c2ccccc2)c1
InChIKey: ZOMWRJNRVSBGTL-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bclw by FP assay
Measurement: IC50 = 26850 nM (pChEMBL 4.570000171661377)
Descriptors: MW 396.53, ALogP 6.62, HBA 3, HBD 0, PSA 27.05, QED 0.33
Compound (SMILES): CCCc1c(-c2ccccc2Oc2ccccc2)ncn1Cc1ccccc1OC
InChIKey: JWACEIOQHPANIG-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bclw by FP assay
Measurement: IC50 = 13990 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.51, ALogP 6.35, HBA 4, HBD 0, PSA 36.28, QED 0.35
Compound (SMILES): O=C(O)c1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIKey: XMZQDPMKLWTDHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 386.77, ALogP 4.43, HBA 6, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccc(C#N)cc3)ccc2CCc2cc(Cl)ccc21
InChIKey: IFFJTEDPKBVRRA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.88, ALogP 5.53, HBA 2, HBD 0, PSA 44.1, QED 0.55
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3cccc4ccccc34)cc1OC2(C)C
InChIKey: FRSKJNRWKGKNPJ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat brain CB1 receptor
Measurement: Ki = 11.73 nM (pChEMBL 7.929999828338623)
Descriptors: MW 370.49, ALogP 6.82, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): CCCCc1c(-c2ccccc2Oc2ccccc2)ncn1CCc1ccccc1OC
InChIKey: DJTAFCDLBBNLNE-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of Bclw by FP assay
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 426.56, ALogP 6.94, HBA 4, HBD 0, PSA 36.28, QED 0.28
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSC1CCCC1)=CC(C)(C)N2
InChIKey: XVBNVAJRAFBUFP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 379.57, ALogP 6.63, HBA 3, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(F)cc2)c1
InChIKey: RYPQYODRPQEZIS-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 563 nM (pChEMBL 6.25)
Descriptors: MW 385.48, ALogP 3.51, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CN(C)[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: WVWADKWOFBWBAW-DORXLWPQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.51, ALogP 4.68, HBA 4, HBD 1, PSA 54.04, QED 0.47
Compound (SMILES): CC(C)[C@H](N)C(=O)N(C)CC#N
InChIKey: ADJUMEYAFIKNCC-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 169.23, ALogP -0.05, HBA 3, HBD 1, PSA 70.12, QED 0.6
Compound (SMILES): CN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIKey: XPGJDPLFMWNERF-SSDOTTSWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 183.25, ALogP 0.34, HBA 3, HBD 1, PSA 70.12, QED 0.63
Compound (SMILES): CCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIKey: WGBAITLFKGHEFA-MRVPVSSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 197.28, ALogP 0.73, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCC3)cc1OC2(C)C
InChIKey: BLDAGALCKFMKQM-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.46, ALogP 5.34, HBA 3, HBD 1, PSA 53.25, QED 0.7
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: JJUHEKHQRSJBEZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.35, ALogP 3.7, HBA 4, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)ccc4Cl)c3O)nc2c1
InChIKey: RKORVZDLVVVXIO-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.34, ALogP 4.84, HBA 5, HBD 6, PSA 173.38, QED 0.15
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(Cl)c4Cl)c3O)nc2c1
InChIKey: YZRRAOBHQPGGCD-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 513.34, ALogP 4.84, HBA 5, HBD 6, PSA 173.38, QED 0.15
Compound (SMILES): OC(COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: WYLVFMBGPRCDQF-AATRIKPKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 24010 nM (pChEMBL 4.619999885559082)
Descriptors: MW 371.44, ALogP 4.11, HBA 4, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4ccccc4F)c3O)nc2c1
InChIKey: XCOFROALSAFROV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 462.44, ALogP 3.67, HBA 5, HBD 6, PSA 173.38, QED 0.18
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIKey: YGJMGSFABPBUSU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.42, ALogP 2.47, HBA 5, HBD 2, PSA 117.77, QED 0.62
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: LXRNYNTVSJZPTD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.44, ALogP 5.49, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)cc1
InChIKey: XSPQZTPEIVTUKK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 474.47, ALogP 3.54, HBA 6, HBD 6, PSA 182.61, QED 0.17
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(CC(=O)O)C(=O)O)cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: PEBAPLZXXYWDMC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.48, ALogP 3.73, HBA 6, HBD 6, PSA 190.45, QED 0.12
Compound (SMILES): Brc1ccc(/C=C/CNCCOc2cncc(/C=C/c3ccncc3)c2)cc1
InChIKey: BRTUFPWBSLVVMJ-MVJNYCIBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 32250 nM (pChEMBL 4.489999771118164)
Descriptors: MW 436.35, ALogP 5.09, HBA 4, HBD 1, PSA 47.04, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: RQWNCTCLCHQGGW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.38, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCOc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: RSBNGIIBGHODNQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity against LXR alpha transiently transfected in HEK293 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.35, ALogP 3.59, HBA 4, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)ccc4O)c3O)nc2c1
InChIKey: QHNWGYJBPWRWJW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 494.89, ALogP 3.89, HBA 6, HBD 7, PSA 193.61, QED 0.15
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc5ccccc5c4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XLARTENOVQLVMQ-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 435.48, ALogP 2.09, HBA 6, HBD 5, PSA 115.17, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Nc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JTORKGBTCCNADR-WNOPAQSVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 536.63, ALogP 4.19, HBA 6, HBD 3, PSA 133.91, QED 0.39