lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1
InChIKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 965.7 nM (pChEMBL 6.010000228881836)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 73.9 nM (pChEMBL 7.130000114440918)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1841 nM (pChEMBL 5.739999771118164)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1277 nM (pChEMBL 5.889999866485596)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1521 nM (pChEMBL 5.820000171661377)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1947 nM (pChEMBL 5.710000038146973)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.23, ALogP 2.76, HBA 3, HBD 1, PSA 63.4, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(C)(F)F)cc3)c2cc1OC
InChIKey: KMKJCARZYATNHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.35, ALogP 4.5, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3C(F)(F)F)c2cc1OC
InChIKey: XENVBHIMDXYJEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1cc2ncnc(Nc3cccc(-c4ccccc4)c3)c2cc1OC
InChIKey: QSNRYLKZJBIXOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP 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: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (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: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 306.33, ALogP 3.26, HBA 6, HBD 1, PSA 80.06, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCBr
InChIKey: KOBGVRFQJWPUFX-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 426.67, ALogP 4.95, HBA 5, HBD 1, PSA 56.27, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCO
InChIKey: WKVBTXXRMLCXIX-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 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.78, ALogP 3.55, HBA 6, HBD 2, PSA 76.5, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN
InChIKey: YCDMAWQWOBHPSZ-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.86, ALogP 3.1, HBA 7, HBD 3, PSA 94.32, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN
InChIKey: CYOARVZSCJFENO-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 419.89, ALogP 3.49, HBA 7, HBD 3, PSA 94.32, QED 0.43
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 4.58, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: MHJXWXPFCKKOLB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 561.64, ALogP 6.94, HBA 6, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CC[C@@H](COc4cccc(C(=O)O)c4)C3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: SHQJSZLUAVTKKF-JOCHJYFZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.61, ALogP 6.66, HBA 6, HBD 2, PSA 104.9, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CC[C@H](COc4cccc(C(=O)O)c4)C3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: SHQJSZLUAVTKKF-QFIPXVFZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.61, ALogP 6.66, HBA 6, HBD 2, PSA 104.9, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(CC(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: QTUZWWMPCWBLRT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 575.67, ALogP 6.98, HBA 6, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): Cc1c(C(=O)Nc2cnc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: QCIXYCUEDNMSCZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 562.63, ALogP 6.44, HBA 7, HBD 2, PSA 117.79, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)cc2)oc2ccc(-c3ccccc3)cc12
InChIKey: BQHDCLXLDVBPKB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 560.65, ALogP 7.65, HBA 5, HBD 2, PSA 92.01, QED 0.2
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)c(F)c2)oc2ccc(-c3ccccc3)cc12
InChIKey: LKGAUWHHACZBME-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 578.64, ALogP 7.79, HBA 5, HBD 2, PSA 92.01, QED 0.2
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)sc2ccc(-c3ccccc3)cc12
InChIKey: XDTMLXBYZKADGG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 577.71, ALogP 7.52, HBA 6, HBD 2, PSA 91.76, QED 0.2
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ncco3)cc12
InChIKey: RJPFISNOUKNULU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 552.59, ALogP 6.04, HBA 8, HBD 2, PSA 130.93, QED 0.24
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3nccs3)cc12
InChIKey: NQHGCAFLYAAXAW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 568.66, ALogP 6.51, HBA 8, HBD 2, PSA 117.79, QED 0.22
Compound (SMILES): CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(COc5cccc(C(=O)O)c5)CC4)nc3)o2)C1
InChIKey: UGBQERWGDVPIIU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 587.6, ALogP 5.57, HBA 8, HBD 2, PSA 121.03, QED 0.35
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc5ccccc5c4)cn3)CC2)c1
InChIKey: DUMFBZMVQSLDHV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.55, ALogP 5.48, HBA 5, HBD 2, PSA 91.76, QED 0.36
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc5ccccc5n4)cn3)CC2)c1
InChIKey: UMOKFHVADDKEBJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 482.54, ALogP 4.88, HBA 6, HBD 2, PSA 104.65, QED 0.39
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cn3)CC2)c1
InChIKey: LXQZUWRDTHQEMT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 523.59, ALogP 6.12, HBA 6, HBD 2, PSA 100.99, QED 0.27
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4cccc(Oc5ccccc5)c4)cn3)CC2)c1
InChIKey: RBDSYHYBFFEKPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 523.59, ALogP 6.12, HBA 6, HBD 2, PSA 100.99, QED 0.27
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)cn3)CC2)c1
InChIKey: AXLOLNMVSWAIGG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 535.6, ALogP 5.56, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4ccc(OCc5ccccc5)cc4)cn3)CC2)c1
InChIKey: JSOAEDIQDNLXQO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 537.62, ALogP 5.91, HBA 6, HBD 2, PSA 100.99, QED 0.26
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)c1
InChIKey: KRCRMMQFQQFARB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.6, ALogP 5.51, HBA 6, HBD 2, PSA 100.99, QED 0.33
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: ROVGAZADPLVKLT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 561.54, ALogP 4.82, HBA 7, HBD 2, PSA 106.84, QED 0.43
Compound (SMILES): Cn1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)cc2ccccc21
InChIKey: MFOHCEODVSATIO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.52, ALogP 4.32, HBA 5, HBD 2, PSA 82.5, QED 0.46
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccccc12
InChIKey: XJPAKVKJNBGZAD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.51, ALogP 4.88, HBA 5, HBD 2, PSA 90.71, QED 0.44
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)sc2ccccc12
InChIKey: NHVGTRYSERDQBG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 489.58, ALogP 5.35, HBA 5, HBD 2, PSA 77.57, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1cc2ccccc2o1
InChIKey: QHCCEBGQICEHLA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 459.48, ALogP 4.57, HBA 5, HBD 2, PSA 90.71, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc2ccccc2c1CF
InChIKey: FEPAPMZQKUCVRC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.5, ALogP 5.04, HBA 5, HBD 2, PSA 90.71, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)nc1)c1oc2ccccc2c1C(F)F
InChIKey: XBGKRHGZIAUWMF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 509.49, ALogP 5.51, HBA 5, HBD 2, PSA 90.71, QED 0.37
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccc(F)cc12
InChIKey: SWFKTKLPXCTTIG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 491.5, ALogP 5.02, HBA 5, HBD 2, PSA 90.71, QED 0.42
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)c(C)c2c1
InChIKey: UVLGNYZXPBZDNZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 503.53, ALogP 4.89, HBA 6, HBD 2, PSA 99.94, QED 0.4
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)c(C)c2c1
InChIKey: NNEMLRAHQUWGLM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487.54, ALogP 5.19, HBA 5, HBD 2, PSA 90.71, QED 0.41
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: HFKWZMIMRFSILO-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 549.61, ALogP 6.55, HBA 5, HBD 2, PSA 90.71, QED 0.26
Compound (SMILES): Cc1ccc2c(C)c(C(=O)Nc3ccc(N4CCN(C(=O)Nc5ccccc5F)CC4)nc3)oc2c1C
InChIKey: CLPGJNTWNISGJM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.56, ALogP 5.5, HBA 5, HBD 2, PSA 90.71, QED 0.39
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: LQVOJQGWJNQZKF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 575.63, ALogP 6.11, HBA 6, HBD 3, PSA 128.01, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: LIUXQUKHUBSWJF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 561.64, ALogP 7.05, HBA 6, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: MXPRNVBVWZYUBT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 561.64, ALogP 7.05, HBA 6, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCC(COc4ccc(C(=O)O)cc4)CC3)nc2)oc2ccc(-c3ccccc3)cc12
InChIKey: MBOKQVGKPHLGKG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 561.64, ALogP 7.05, HBA 6, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@]32C[C@H]3O[C@@]3(O)[C@H](O)O2)O1
InChIKey: VKSPBPTXXGCAIS-NJKAIOLNSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of pig pancreatic lipase assessed as hydrolysis of p-nitrophenylbutyrate to p-nitrophenol
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.51, ALogP 2.54, HBA 9, HBD 2, PSA 108.37, QED 0.49
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@@]32CO2)O1
InChIKey: JSZISECBWYAATI-RSZNVJGZSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of pig pancreatic lipase assessed as hydrolysis of p-nitrophenylbutyrate to p-nitrophenol
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.45, ALogP 3.75, HBA 6, HBD 0, PSA 58.68, QED 0.57
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 15290 nM (pChEMBL 4.820000171661377)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 451.61, ALogP 6.37, HBA 4, HBD 1, PSA 56.79, QED 0.21
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1
InChIKey: ODRPEKCTTLECBX-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 398.96, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccc(Br)cc3)no2)C1
InChIKey: WIWFZWFIZASXJH-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.76, ALogP 5.48, HBA 4, HBD 0, PSA 59.23, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3cccc(Br)c3)no2)C1
InChIKey: AERFENLNWRADTM-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.76, ALogP 5.48, HBA 4, HBD 0, PSA 59.23, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3Br)no2)C1
InChIKey: LDKZNPRKFDNRBC-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.76, ALogP 5.48, HBA 4, HBD 0, PSA 59.23, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3Cl)no2)C1
InChIKey: KAWYIAWYROCBKB-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 416.31, ALogP 5.37, HBA 4, HBD 0, PSA 59.23, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3cccs3)no2)C1
InChIKey: DNDIDJTUNMNOBB-ZDUSSCGKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.89, ALogP 4.78, HBA 5, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: ZDIZJQHQFVQGCK-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 399.85, ALogP 4.86, HBA 4, HBD 0, PSA 59.23, QED 0.63
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(C3CCCCC3)no2)C1
InChIKey: VSDZHJGTKJTJAB-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.91, ALogP 5.1, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(C34CC5CC(CC(C5)C3)C4)no2)C1
InChIKey: JFXKJWJJNWBCRK-HXWOXPGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.99, ALogP 5.52, HBA 4, HBD 0, PSA 59.23, QED 0.63
Compound (SMILES): CC1(C)C(C(=O)N2CCC[C@H](c3nc(-c4ccccc4)no3)C2)C1(C)C
InChIKey: IBTQOPHZGZPAFN-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.47, ALogP 4.12, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: RQSZLEYSAWZBFB-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 297.36, ALogP 2.85, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCC1)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: WGWINWWLYHNVBM-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 311.39, ALogP 3.24, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCCCC1)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: RFDLOFIETSWQLZ-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 339.44, ALogP 4.02, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): O=C(C1CCCCCC1)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: VAPXQZBCNBUKCY-SFHVURJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.47, ALogP 4.41, HBA 4, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): Cn1ccc2c(C(=O)N3CCC[C@H](c4nc(-c5ccccc5)no4)C3)cccc21
InChIKey: HIEZTOYPERDXQV-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.45, ALogP 4.25, HBA 5, HBD 0, PSA 64.16, QED 0.53
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: JWEZQKJMHAOCNT-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.4, ALogP 3.09, HBA 5, HBD 0, PSA 64.16, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: SVGDGLWBDYYZJD-AWEZNQCLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 323.35, ALogP 3.35, HBA 5, HBD 0, PSA 72.37, QED 0.74
Compound (SMILES): Cc1c(Br)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: QBLRDVXTHLZUBT-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 426.31, ALogP 4.83, HBA 4, HBD 0, PSA 59.23, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N2CCC[C@H](c3nc(-c4ccccc4)no3)C2)c1Cl
InChIKey: NSHUDYFKLICGEF-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.86, ALogP 4.72, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: LTWFSHGNQYNOOW-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 367.84, ALogP 4.41, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: XKYCTMLWQRLXAN-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 367.84, ALogP 4.41, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: FILKRGVUCHZEGY-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 367.84, ALogP 4.41, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1
InChIKey: IWRRHHHVNZABNB-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta HSD1 transfected in HEK293 cell microsomes assessed as decrease in [3H]cortisol generation using [3H]cortisone as substrate measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 347.42, ALogP 4.06, HBA 4, HBD 0, PSA 59.23, QED 0.72