lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIKey: IKNBLPJKSTZMSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.25, ALogP 4.57, HBA 5, HBD 2, PSA 59.07, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIKey: PBYYAOQNRJEOJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.34, ALogP 3.95, HBA 5, HBD 2, PSA 59.07, QED 0.76
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3CO)ccc2CCc2cc(Cl)ccc21
InChIKey: LJMNRDCXXURDCB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.9, ALogP 5.15, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: VPNCDWTXGGEJJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 428.83, ALogP 4.85, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): Fc1ccc2c(c1)CNc1c(Nc3cccc(-c4ccccc4)c3)ncnc1O2
InChIKey: PHNVKBDORVSXOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 384.41, ALogP 5.74, HBA 5, HBD 2, PSA 59.07, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3cccc(-c4ccccc4)c3)ncnc1O2
InChIKey: GGBSUWUKBQYWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 396.45, ALogP 5.61, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)ccc(C)c12
InChIKey: ZTVCPFUWMHXMFT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 254.28, ALogP 3.58, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: GGKPWIXGKBVTFC-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.46, ALogP 3.4, HBA 6, HBD 6, PSA 197.17, QED 0.17
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(NC=O)ccc12
InChIKey: OYUULHHHSKENMH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 283.28, ALogP 2.84, HBA 4, HBD 2, PSA 79.54, QED 0.43
Compound (SMILES): COc1cc(OC)c2c(c1)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: CNPUYEVNXXILAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.27, ALogP 4.72, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: QVTMGASDQFBYLJ-AYXCPNKJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 736.87, ALogP 1.33, HBA 7, HBD 8, PSA 230.13, QED 0.04
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccccc3CN)ccc2CCc2cc(Cl)ccc21
InChIKey: BUXDXDRNZBQLBG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 390.91, ALogP 5.12, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): CN1CCN(C2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3C[C@@H]3CCN(C)C[C@@H]3F)C2=O)CC1
InChIKey: FMWQNIIEHDXZKU-ZRZLEGTGSA-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: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 539.1, ALogP 4.91, HBA 6, HBD 0, PSA 40.95, QED 0.46
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
InChIKey: ANQHSFFUNMTTRS-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.47, ALogP 2.51, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): CNC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIKey: WEHCHLITDGVNJP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.92, ALogP 5.02, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Br)cc1CC2
InChIKey: APBUQJIFECIIKA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.36, ALogP 5.55, HBA 3, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C3CCCCC3)cc2Cl)cc1)C(=O)O
InChIKey: NGDLNDXURJLNCZ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: IC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 459.03, ALogP 7.28, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OCC(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: BOWUIVFUALBKNR-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 474.9, ALogP 6.17, HBA 4, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(O)c4)c3O)nc2c1
InChIKey: AQESQZZCMQJOJU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.45, ALogP 3.24, HBA 6, HBD 7, PSA 193.61, QED 0.16
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): C#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: KLSLMSQYLRDFGN-AWEZNQCLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.48, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CCn1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2c1=O
InChIKey: RYKBQSSZEXHGJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 376.37, ALogP 4, HBA 5, HBD 0, PSA 63.09, QED 0.54
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: MCHDZFRIUNRJGL-GZXHTMMISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 690.85, ALogP 1.59, HBA 6, HBD 7, PSA 192.83, QED 0.06
Compound (SMILES): CC(=O)N1Cc2ccccc2CCc2ccc(Cl)cc21
InChIKey: AXSZKEZVNUSREF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.77, ALogP 3.99, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): C#CCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZWHGUGYVAMXPJZ-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccccc2Cn2ccc3ncnc-3c2)cc1
InChIKey: SBZVSUZLWIAPIJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.48, ALogP 4.98, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): COc1ccc2c(c1)Oc1ncnc(Nc3ccc(F)c(Cl)c3)c1NC2
InChIKey: JOFQQHKMORZRGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.79, ALogP 4.74, HBA 6, HBD 2, PSA 68.3, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIKey: WFZQPBLGVOTMEJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.79, ALogP 4.74, HBA 6, HBD 2, PSA 68.3, QED 0.69
Compound (SMILES): CC(=O)N1Cc2cc(Br)ccc2CCc2ccccc21
InChIKey: IWZPMVGKGUWIMO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 330.23, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccccc2Cn2ccc3cnccc32)cc1
InChIKey: VZLXMVSBJXRICD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 369.47, ALogP 5.46, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccccc2Cn2ccc3ncnc-3c2)cc1
InChIKey: WZYUGRHDRYZNJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 370.46, ALogP 4.81, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)c1
InChIKey: UXPVKUCIVROFRX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.9, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)cc1
InChIKey: RBQSRGDVFODWBU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 391.9, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C=Cc1cc(OC)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: GYTKTHIBPORIKN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 282.3, ALogP 3.61, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): Cc1cc2c(=O)oc3c(C)c(O)ccc3c2c(C)c1Br
InChIKey: JIZKVJIMQBNEJT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 333.18, ALogP 4.34, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccccc1Cn1ccc2cnccc21
InChIKey: XANYKIIYICQXDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 427.84, ALogP 5.5, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(Cl)cc2)c1
InChIKey: JAFPZYCIYCKDRH-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.94, ALogP 4.02, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2
InChIKey: RRZABZMIBDVQLJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 by SEAP assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 419.91, ALogP 5.45, HBA 3, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): COc1c(C)cc2c(=O)oc3c(C)c(O)ccc3c2c1C
InChIKey: CFFZDGHCPAMSNI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 284.31, ALogP 3.59, HBA 4, HBD 1, PSA 59.67, QED 0.55
Compound (SMILES): COc1c(C)c(Br)c2c(=O)oc3c(C)c(O)ccc3c2c1C
InChIKey: IWDLFWORFMDTLN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 363.21, ALogP 4.35, HBA 4, HBD 1, PSA 59.67, QED 0.52
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2Cl)cc1)C(=O)O
InChIKey: HJIBDHCYXJHTBD-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 470.97, ALogP 4.57, HBA 6, HBD 1, PSA 99.13, QED 0.36
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.88, ALogP 6.25, HBA 3, HBD 1, PSA 55.76, QED 0.44
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 458.9, ALogP 6.34, HBA 3, HBD 1, PSA 55.76, QED 0.4
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 by SEAP assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 287.36, ALogP 3.98, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: QNTQEBDFEDTHGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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 by SEAP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 by SEAP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.26, ALogP 5.15, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki > 720 nM (pChEMBL 6.14300012588501)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
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: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus-4 NS2B-NS3 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 3.86 nM (pChEMBL 8.40999984741211)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 374.4 nM (pChEMBL 6.429999828338623)
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 by SEAP assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 by SEAP assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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 by SEAP assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.24, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.74
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 by SEAP assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
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 by SEAP assay
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 by SEAP assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 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): 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 by SEAP assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 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): 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
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: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.37, ALogP 4.48, HBA 3, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(Br)nc3N21
InChIKey: RWHZKUHKJJABFU-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
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: Binding affinity to human PPAR alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: ZQCHZJXAOKMAFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.82, ALogP 5.36, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): O=C(O)C(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)c1ccccc1
InChIKey: MEXHFMDZWHFHIB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 520.98, ALogP 7.53, HBA 4, HBD 1, PSA 64.99, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Cn2ccc3cnccc32)c(F)c1
InChIKey: PHGKFDGPRXONDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 371.4, ALogP 4.07, HBA 5, HBD 1, PSA 65.38, QED 0.59
Compound (SMILES): CCO[C@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: OZKJKXGCRKEWKL-NQBHXWOUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 1306 nM (pChEMBL 5.880000114440918)
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 by SEAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 by SEAP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.81, ALogP 4.5, HBA 2, HBD 0, PSA 20.31, QED 0.71
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 24689 nM (pChEMBL 4.610000133514404)
Descriptors: MW 721.9, ALogP 3.24, 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](Cc1ccc(O)cc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: HPFQGCSUEXCNCU-KUHXYZIISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 6198 nM (pChEMBL 5.210000038146973)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 55474 nM (pChEMBL 4.260000228881836)
Descriptors: MW 723.89, ALogP 3.68, HBA 5, HBD 6, PSA 180.8, QED 0.05
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 autophosphorylation in DiFi cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 334.38, ALogP 3.82, HBA 6, HBD 2, PSA 68.3, QED 0.76
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 by SEAP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 by SEAP assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
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 by SEAP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.47, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.72
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 autophosphorylation in DiFi cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.23, ALogP 4.4, HBA 6, HBD 3, PSA 96.37, QED 0.59
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 71.81 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.46, ALogP 5.98, HBA 2, HBD 1, PSA 29.46, QED 0.65
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 autophosphorylation in DiFi cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 by SEAP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse spleen CB2 receptor
Measurement: Ki = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 370.49, ALogP 6.82, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSC1CCCC1)=CC(C)(C)N2
InChIKey: XVBNVAJRAFBUFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
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 K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.48, ALogP 3.51, HBA 3, HBD 3, PSA 70.23, QED 0.58
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.46, ALogP 5.34, HBA 3, HBD 1, PSA 53.25, QED 0.7
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.44, ALogP 3.67, HBA 5, HBD 6, PSA 173.38, QED 0.18
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Binding affinity to plasma kallikrein
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.47, ALogP 3.54, HBA 6, HBD 6, PSA 182.61, QED 0.17
Compound (SMILES): CSc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: GJPMFWJSNJAODK-MIUGBVLSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.51, ALogP 1.66, HBA 7, HBD 5, PSA 115.17, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(=O)O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: VDJRMQXPNKTLQA-YOEHRIQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.54, ALogP 1.32, HBA 7, HBD 3, PSA 133.24, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(N)=O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AVQCFDJVRXAPJO-YOEHRIQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.56, ALogP 0.72, HBA 7, HBD 3, PSA 139.03, QED 0.31
Compound (SMILES): CCCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: QHDBLNJCQRQDEV-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.5, ALogP 1.89, HBA 6, HBD 5, PSA 115.17, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccsc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QJEODDZMVLCHPR-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.54, ALogP 2.67, HBA 7, HBD 5, PSA 115.17, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CN)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: XNLVNQQMTWGGIM-HOCLYGCPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.55, ALogP 0.81, HBA 7, HBD 3, PSA 121.96, QED 0.35
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSC1CCCCC1)=CC(C)(C)N2
InChIKey: XYSOKLVJBGXCFV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 393.6, ALogP 7.02, HBA 3, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): Cc1ccccc1Nc1nnc(-c2cccc3cnccc23)c2ccccc12
InChIKey: AQWOEJFWZLDYCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 5.9, HBA 4, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Clc1ccc2c(n1)N1CCNCC1C2
InChIKey: FILFOKMXKLRYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 209.68, ALogP 1.07, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CCC(C)CSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: UDEKXGMXYOFLCW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.59, ALogP 6.73, HBA 3, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSCCC(C)C)=CC(C)(C)N2
InChIKey: UVGDXGWUNNCDKN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 381.59, ALogP 6.73, HBA 3, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C3CCC(C)(C)CC3)cc2Cl)cc1)C(=O)O
InChIKey: RNSOHSLRYRPYTQ-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 487.08, ALogP 7.92, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: UFKPNFYAJNTPAH-CMOCDZPBSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 647.78, ALogP -2.64, HBA 8, HBD 10, PSA 308.52, 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](Cc1ccc(Cl)cc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: LPQUOBDSZYZWCU-HPJPQFJGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to MC3 receptor
Measurement: Ki = 18016 nM (pChEMBL 4.739999771118164)
Descriptors: MW 758.34, ALogP 4.33, HBA 5, HBD 6, PSA 180.8, QED 0.05
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSc1ccccc1)=CC(C)(C)N2
InChIKey: ZFOXXXRGHGCJGP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.55, ALogP 6.74, HBA 3, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): C#CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: IXEFVZDHNHSUSD-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.5, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CNS(C)(=O)=O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NUDMVYOFBGJGMN-RDJZCZTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.64, ALogP 0.4, HBA 8, HBD 3, PSA 142.11, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CCO)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: MGQZHWBYKGXMDX-RDJZCZTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.56, ALogP 1.23, HBA 7, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): CCCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: SFMBDJJAQUAECW-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 362.51, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CCN(CC)CC)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BUSXTPHZLBAFDD-FPOVZHCZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 497.68, ALogP 2.58, HBA 7, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSCc1ccccc1)=CC(C)(C)N2
InChIKey: MMEYJCDBDLRVJV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 401.58, ALogP 6.88, HBA 3, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): O=C(CCc1cccc(NS(=O)(=O)O)c1)N1CCc2ccc(NS(=O)(=O)O)cc2C1
InChIKey: FXQBEIAXSVCANH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 455.51, ALogP 1.63, HBA 5, HBD 4, PSA 153.11, QED 0.46
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIKey: LRGXRETVCQTMNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 415.6, ALogP 6.93, HBA 3, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UKAHIECRXIBHHP-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.48, ALogP 0.9, HBA 8, HBD 5, PSA 133.63, QED 0.37
Compound (SMILES): CCC(C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: SGYYFIRXDUVJLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPAR gamma
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: SQRHYYPEUFLSML-LBPRGKRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.43, ALogP 1.08, HBA 5, HBD 4, PSA 133.83, QED 0.55
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(NS(=O)(=O)O)c1
InChIKey: VXWOHWHCMDFHJS-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 512.57, ALogP 0.75, HBA 6, HBD 5, PSA 182.21, QED 0.32
Compound (SMILES): CCC(CC)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: BQEHYSRPYVMYQA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 500.99, ALogP 7.55, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): O=C(O)C(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C1CCC1
InChIKey: GNUXGVDZLWXMPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPAR delta
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 498.98, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: JVLZPWRUQPAZFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.38, ALogP 3.41, HBA 6, HBD 1, PSA 78.27, QED 0.59