lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: NLIQKDYVOZKRKM-OAQYLSRUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.59, ALogP 5.1, HBA 4, HBD 1, PSA 37.39, QED 0.38
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: MJKWWKZMIZQQKV-JOCHJYFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.62, ALogP 5.49, HBA 4, HBD 1, PSA 37.39, QED 0.33
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: QGMXFCSIUUOMFC-HSZRJFAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.65, ALogP 5.88, HBA 4, HBD 1, PSA 37.39, QED 0.29
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AJYBZZYANZLDFM-XMMPIXPASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 469.67, ALogP 6.27, HBA 4, HBD 1, PSA 37.39, QED 0.25
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: JEELLCNUPDNAEM-RUZDIDTESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 483.7, ALogP 6.66, HBA 4, HBD 1, PSA 37.39, QED 0.22
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: UHBQVRDIKUXATE-HHHXNRCGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 511.75, ALogP 7.44, HBA 4, HBD 1, PSA 37.39, QED 0.17
Compound (SMILES): C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPswedish mutant assessed as inhibition of amyloid beta production by ELISA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.37, ALogP 3.09, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of GluN1a/GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glutamate/glycine-induced channel current at -60 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 269.05, ALogP 2.25, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of eGFP-fused human GluN2A receptor expressed in HEK293T cells assessed as inhibition of NMDA-induced channel current at -60 mV holding potential measured for 5 secs every 60 secs in presence of glycine by whole cell patch clamp method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): N=C(Nc1ccc(CCNCCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: ATVRASTXXITQAM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 383.95, ALogP 5.21, HBA 3, HBD 3, PSA 47.91, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)ccc1NC(=S)NCCc1ccc(O)c(O)c1
InChIKey: CLIRKOSWLQJQNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 542.57, ALogP 4.91, HBA 7, HBD 6, PSA 152.26, QED 0.1
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NTIIQUNUOPKFJD-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 240.37, ALogP 3.45, HBA 0, HBD 0, PSA 3.88, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ATOCPIDNIWTAKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 302.44, ALogP 4.81, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): Nc1cc(O)ccc1Cl
InChIKey: FWUALUHYKLDYAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.54
Compound (SMILES): Cc1cc(C)[n+](-c2cccc(O)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XGOGSWTWVBKINQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 214.29, ALogP 2.59, HBA 1, HBD 1, PSA 24.11, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](-c2cc(O)ccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QPIMFNHLQIFNER-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 248.73, ALogP 3.25, HBA 1, HBD 1, PSA 24.11, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1
InChIKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1O
InChIKey: JFAZRGWWAAXQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): C=CCNc1ccc(S(N)(=O)=O)cc1
InChIKey: VAJTTWBJPRHZLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 212.27, ALogP 0.93, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCCN2
InChIKey: QHENAAWCTFTYNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 212.27, ALogP 0.69, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CC(F)CNc1ccc(S(N)(=O)=O)cc1
InChIKey: SOUNAOSCBCINMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 232.28, ALogP 1.1, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CC1CN(C)S(=O)(=O)c2ccc(N)cc21
InChIKey: NFKJPFIHQJUHIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 226.3, ALogP 1.01, HBA 3, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): CCCNS(=O)(=O)c1ccc(N)cc1
InChIKey: PEDHCXVSNZZLSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3455 nM (pChEMBL 5.460000038146973)
Descriptors: MW 214.29, ALogP 0.96, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): C=C(C)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: HJTXIPSXVHXGLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4708 nM (pChEMBL 5.329999923706055)
Descriptors: MW 226.3, ALogP 1.12, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CC(C)(F)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: HNQFXHBQJOAFFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 246.31, ALogP 1.3, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(C)F)cc1
InChIKey: LNHVNEAFZFEELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 274.32, ALogP 1.28, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CC(F)(Cl)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: LAVRPNASZZLINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 266.73, ALogP 1.47, HBA 3, HBD 2, PSA 72.19, QED 0.64
Compound (SMILES): CC(F)(F)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: LKCDWLBHZJJIJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 250.27, ALogP 1.2, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCC(F)Cl)cc1
InChIKey: GYVVZOPLCVADLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 799.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.73, ALogP 1.47, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCC(F)F)cc1
InChIKey: XHJUWRCGUMTFCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4235 nM (pChEMBL 5.369999885559082)
Descriptors: MW 250.27, ALogP 1.2, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): C=C(Cl)CNS(=O)(=O)c1ccc(N)cc1
InChIKey: WLSILBGFVZSJFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5176 nM (pChEMBL 5.289999961853027)
Descriptors: MW 246.72, ALogP 1.3, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): C=C(Cl)CN(CC(=C)Cl)S(=O)(=O)c1ccc(N)cc1
InChIKey: CCABKYPWSAHUSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4995 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.23, ALogP 2.76, HBA 3, HBD 1, PSA 63.4, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3cccc(-c4ccccc4)c3)c2cc1OC
InChIKey: QSNRYLKZJBIXOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccncc3)c2cc1OC
InChIKey: HJBJRPSIVVAUEY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.79, HBA 6, HBD 1, PSA 69.16, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc4[nH]cnc4c3)c2cc1OC
InChIKey: UVCICGUVSJJFGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C#N)c3)c2cc1OC
InChIKey: DTUCHVRTWHBOKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotinylated-PTP1B (Tyr66) as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by ELISA
Measurement: IC50 = 412.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.33, ALogP 3.26, HBA 6, HBD 1, PSA 80.06, QED 0.8
Compound (SMILES): C=C(C)/C=C/c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2
InChIKey: AKGXRWOSGJLLNQ-VOTSOKGWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.38, ALogP 4.58, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4cccc(Oc5ccccc5)c4)cn3)CC2)c1
InChIKey: RBDSYHYBFFEKPK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 523.59, ALogP 6.12, HBA 6, HBD 2, PSA 100.99, QED 0.27
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: MXPRNVBVWZYUBT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 561.64, ALogP 7.05, HBA 6, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: WALKEHMKBYERLO-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 45880 nM (pChEMBL 4.340000152587891)
Descriptors: MW 423.55, ALogP 5.54, HBA 4, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: FDQJJGLILVSTRC-VTRAWOOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.61, ALogP 6.32, HBA 4, HBD 0, PSA 48, QED 0.26
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N(CC(C)C)CC(C)C)cc1
InChIKey: UWMFYZKADRSUCH-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.61, ALogP 6.04, HBA 4, HBD 0, PSA 48, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: BFIOZWKECDHGTG-AHSPQICUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.66, ALogP 7.11, HBA 4, HBD 0, PSA 48, QED 0.16
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: LQJZREHSTLSKHX-LXBJNYIASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 507.72, ALogP 7.89, HBA 4, HBD 0, PSA 48, QED 0.12
Compound (SMILES): C=CCN(CC=C)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: PFOQYXTWXHVEDB-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 34980 nM (pChEMBL 4.460000038146973)
Descriptors: MW 419.52, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.29
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCCC2)cc1
InChIKey: OQTLHJPBUMXZHC-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.51, ALogP 4.91, HBA 4, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCCC2C)cc1
InChIKey: SWSRLVOJNNQFCC-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.54, ALogP 5.3, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCC(C)C2)cc1
InChIKey: ZPNDWRYYRUUXLA-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.54, ALogP 5.15, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(C)CC2)cc1
InChIKey: IYWKSVRNQXLVKW-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.54, ALogP 5.15, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: YJCAZHSMJLTVQV-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 35360 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.45, ALogP 4.03, HBA 4, HBD 1, PSA 56.79, QED 0.57
Compound (SMILES): CCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: JGXOQTMNIZJDRX-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.47, ALogP 4.42, HBA 4, HBD 1, PSA 56.79, QED 0.52
Compound (SMILES): CCCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: AZRQUVUEZZPGNQ-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.5, ALogP 4.81, HBA 4, HBD 1, PSA 56.79, QED 0.36
Compound (SMILES): CCCCCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: IFUPUDHACSOAHJ-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 34680 nM (pChEMBL 4.460000038146973)
Descriptors: MW 423.55, ALogP 5.59, HBA 4, HBD 1, PSA 56.79, QED 0.27
Compound (SMILES): CCCCCCCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: YPUUGRNXIVFRLY-LWVORGKXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by chemiluminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.61, ALogP 6.37, HBA 4, HBD 1, PSA 56.79, QED 0.21
Compound (SMILES): COc1cccc(C(=O)O[C@H]2C[C@H]3[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)c1
InChIKey: ZCVVGVFAXADLNS-ZRPSWOMSSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 675.73, ALogP 5.06, HBA 12, HBD 1, PSA 160.69, QED 0.26
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: MRNVIMBQRVDLEC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.46, ALogP 5.45, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1
InChIKey: JKILHCDSIIJEOJ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 416.45, ALogP 5.59, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)n1
InChIKey: WXZVIQMWLYGTHW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 477.36, ALogP 6.21, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: QEIXLCMDMQPYEZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluorescence displacement assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): COc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: XEXJRQIFMJLDKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 2.37, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: CJDWZZDGEKRVQD-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 2.78, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: XOXMVRWFWDMQLD-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.82, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): CCC[C@@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RAPDHNBJGHCCBN-XDHUDOTRSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CCCC1(CCC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RYWJKIRGSBMQLN-IBGZPJMESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 499.06, ALogP 4.24, HBA 6, HBD 4, PSA 125.89, QED 0.29
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC3(CCCC3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIKey: SXJDVALQPLDIFB-KRWDZBQOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 468.99, ALogP 3.22, HBA 6, HBD 4, PSA 125.89, QED 0.38
Compound (SMILES): C[C@@]1(CO)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: PLXLXZRIESUQKG-NYHFZMIOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 458.95, ALogP 1.66, HBA 7, HBD 5, PSA 146.12, QED 0.31
Compound (SMILES): CNC(=O)[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: UCZBZOOMFBXIHF-NPMXOYFQSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.98, ALogP 1.41, HBA 7, HBD 5, PSA 154.99, QED 0.29
Compound (SMILES): C[C@@]1(C(=O)NCc2ccccc2)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: LANCEUQHFQJIJM-KCWXNJEJSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 562.07, ALogP 2.98, HBA 7, HBD 5, PSA 154.99, QED 0.2
Compound (SMILES): CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: SGRULLUFZUJTLF-LBPRGKRZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.89, ALogP 1.76, HBA 6, HBD 4, PSA 125.89, QED 0.45
Compound (SMILES): CCNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: LTPSUJWSMICZOD-ZDUSSCGKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.91, ALogP 2.15, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: OHKPUUFGEUCTFI-AWEZNQCLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.94, ALogP 2.54, HBA 6, HBD 4, PSA 125.89, QED 0.41
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CC1)c2=O
InChIKey: KDQSLRVUMRUHLU-AWEZNQCLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 428.92, ALogP 2.29, HBA 6, HBD 4, PSA 125.89, QED 0.41
Compound (SMILES): CC(C)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: JQRUQFOTFCVURP-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.97, ALogP 2.79, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCCC1)c2=O
InChIKey: FMDWNZFBBPSANI-INIZCTEOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.98, ALogP 3.07, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CC(C)(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: QEAHCGZDDCKZER-AWEZNQCLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 444.97, ALogP 2.93, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1(CO)CCCC1)c2=O
InChIKey: BPRGJAAARBNIQY-INIZCTEOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487, ALogP 2.44, HBA 7, HBD 5, PSA 146.12, QED 0.3
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NCC1CCCCC1)c2=O
InChIKey: POZRHKCUTNDGCT-SFHVURJKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.03, ALogP 3.71, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)CNc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: HCONWOFFAXZHQA-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 503, ALogP 2.47, HBA 8, HBD 4, PSA 152.19, QED 0.26
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2
InChIKey: QVDKIDCMKYACQU-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.44, ALogP 1.15, HBA 6, HBD 4, PSA 125.89, QED 0.43
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C
InChIKey: RIBIGZGVLGIMMV-INIZCTEOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.5, ALogP 1.89, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CC)CC
InChIKey: CFRLCDDUWRNXPN-SFHVURJKSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 424.55, ALogP 2.67, HBA 6, HBD 4, PSA 125.89, QED 0.36
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)C[C@@]2(C)CC
InChIKey: SQPZLONZBQGPJQ-HTAPYJJXSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.52, ALogP 2.28, HBA 6, HBD 4, PSA 125.89, QED 0.39
Compound (SMILES): CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CCC)CCC
InChIKey: HODMEEMQMYLKEW-FQEVSTJZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.6, ALogP 3.45, HBA 6, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCc3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIKey: BOWCZWCYXWJVHD-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.9, ALogP 1.95, HBA 6, HBD 4, PSA 125.89, QED 0.42
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: WNUGSIUWQLMFNK-HNNXBMFYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.95, ALogP 2.68, HBA 6, HBD 4, PSA 125.89, QED 0.4
Compound (SMILES): CCC1(CC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: PSBXYQNRXKCBMB-KRWDZBQOSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): C=CC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: NICBZBFIOZDFFA-BXKMTCNYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 468.99, ALogP 3.24, HBA 6, HBD 4, PSA 125.89, QED 0.27
Compound (SMILES): CCC[C@]1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O
InChIKey: RAPDHNBJGHCCBN-BXKMTCNYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.01, ALogP 3.46, HBA 6, HBD 4, PSA 125.89, QED 0.35
Compound (SMILES): COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2
InChIKey: QZUNAFWZEXJWGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 288.3, ALogP 2.99, HBA 5, HBD 0, PSA 57.9, QED 0.8
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OC
InChIKey: QNFBKOHHLAWWTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9890 nM (pChEMBL 5)
Descriptors: MW 222.2, ALogP 1.52, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): COc1c(O)ccc2ccc(=O)oc12
InChIKey: HAQWEMHXSIRYBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12
InChIKey: FACFRLQKTLEDNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 365.39, ALogP 3.71, HBA 6, HBD 0, PSA 78.63, QED 0.38
Compound (SMILES): C/C(=C\Cc1cc2ccc(=O)oc2cc1O)CO
InChIKey: JUOLTTLEQHQQED-XNWCZRBMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 246.26, ALogP 1.98, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1cc2c(=O)oc3c(OC)c(OC)cc4c(=O)oc(c1O)c2c34
InChIKey: NDXSDWFOYZXARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 344.28, ALogP 2.22, HBA 8, HBD 1, PSA 108.34, QED 0.45
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)cc1O
InChIKey: JAYUXAMNSNMXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 531.52, ALogP 4.79, HBA 10, HBD 3, PSA 132.75, QED 0.27
Compound (SMILES): COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)ccc1O
InChIKey: PWRVNSDJDNLXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OC)c(O)cc5c24)CCc2cc(OS(=O)(=O)[O-])c(OC)cc2-3)cc1O.[Na+]
InChIKey: ZSHZPAYBGJKZAQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 581.56, ALogP 4.26, HBA 11, HBD 3, PSA 166.89, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
InChIKey: MHNXYKUQICQQIS-IOWSJCHKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 559.75, ALogP 5.18, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIKey: IVYXCBVBLKBRMT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human recombinant LSD1 (157 to 852 aa) expressed in Escherichia coli BL21(DE) by microscale thermophoresis assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.63, ALogP 3.71, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DGLFSNZWRYADFC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human wild type partial length PIKfyve (F1512 to C2098 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 3, PSA 87.82, QED 0.55
Compound (SMILES): COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12
InChIKey: ZZIZLABGKZWVAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK in human HT-29 cells assessed as LTalpha/beta2-induced p100 processing to NFkappaB2 preincubated for 30 mins before LTalpha/beta2 stimulation measured after 5 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.42, ALogP 2.35, HBA 6, HBD 3, PSA 106.28, QED 0.47
Compound (SMILES): Cc1nc2ccc(Cl)cn2c1-c1ccnc(N)n1
InChIKey: HLCLCIHQZZSHDC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 259.7, ALogP 2.34, HBA 5, HBD 1, PSA 69.1, QED 0.73
Compound (SMILES): OC(c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: ZBFFRSOBUFXEKD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 474.48, ALogP 6.91, HBA 3, HBD 2, PSA 58.14, QED 0.28
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(Oc4ccccc4Cl)cc3)nc2c1
InChIKey: ONAJXVCYMGATIT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.95, ALogP 6.06, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(NCc1nccs1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: KGOWKWHCNZUWNN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 506.51, ALogP 5.87, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc2[nH]c(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)nc2c1
InChIKey: QZAWZZYVOJRGOB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Wistar rat liver microsomes using [14C] stearic acid as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by chromatographic analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 539.97, ALogP 7.12, HBA 4, HBD 2, PSA 74.85, QED 0.23
Compound (SMILES): O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1
InChIKey: GGVFBUYNEPBFQT-UHFFFAOYSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Homo sapiens
UniProt: P35713
Assay: Inhibition of SOX18 in HUVEC assessed as reduction of SOX18-DDX17 interactions incubated for 45 mins by Alpha-screen assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 292.33, ALogP 4.03, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1
InChIKey: GQWKCVUFYCHSLR-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 in human SH-SY5Y cells assessed as decrease in anisomycin-induced TNFalpha mRNA level incubated for 1 hr prior to anisomycin induction measured after 30 mins by quantitative real time PCR analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C2COC2)cc1
InChIKey: WLQPHPRJRBGPBN-XWFZLUIHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2S(C)(=O)=O)cc1
InChIKey: NDQIDSZBEUKRAW-ZAAXVRCTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 500.63, ALogP 2.53, HBA 7, HBD 2, PSA 116.76, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)N2C(C)=O)cc1
InChIKey: JYSGBOOAYHHKRU-PAXLWEDBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 464.57, ALogP 3.12, HBA 6, HBD 2, PSA 99.69, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C2COC2)cc1
InChIKey: NHJAMHLWORQRFH-XWFZLUIHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by fluorescence resonance energy transfer assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 478.6, ALogP 2.97, HBA 7, HBD 2, PSA 91.85, QED 0.68