lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(O)CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1
InChIKey: PCNDHKJMLDCOGU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 445.48, ALogP 6.55, HBA 4, HBD 1, PSA 41.93, QED 0.38
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: BOJTTYRDGCJXGF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 547.5, ALogP 8.14, HBA 4, HBD 1, PSA 41.93, QED 0.21
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1)c1ccccc1
InChIKey: XHWGYFVLOAIDOK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.5, ALogP 7.12, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): OC(Cc1ccccc1)CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1
InChIKey: PUKYVDXFQNDLFZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.53, ALogP 6.99, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1F
InChIKey: OOOVNHOIFALTIZ-SOFGYWHQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1Cl
InChIKey: ZBVTYCHAECZWPS-SOFGYWHQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.19 nM (pChEMBL 8.09000015258789)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(F)c1
InChIKey: PXFQYERIXZVNLU-FNORWQNLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1869.59 nM (pChEMBL 5.730000019073486)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(Cl)c1
InChIKey: HQSAGGSYGVYRMT-FNORWQNLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1921.13 nM (pChEMBL 5.71999979019165)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(F)cc1
InChIKey: MLPHDUQOZKAGHK-KRXBUXKQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)no2)cc1[N+](=O)[O-]
InChIKey: PWVCPFZIKWXXKH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.27, ALogP 2.98, HBA 6, HBD 1, PSA 115.7, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)on1
InChIKey: KNXHRAXNGXJBNN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase by spectrophotometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.29, ALogP 3.53, HBA 6, HBD 1, PSA 115.7, QED 0.54
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)on1
InChIKey: CVGVBGQCPNCCMO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase by spectrophotometry
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.74, ALogP 4.18, HBA 6, HBD 1, PSA 115.7, QED 0.51
Compound (SMILES): COc1ccc2c(c1)OCC(c1ccccc1)C2=O
InChIKey: JVMWFGYBGRWDEO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus/insect cells using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence-based spectrophotometry
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 254.28, ALogP 3.05, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIKey: NSXPRBNXDOFFPH-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): Oc1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIKey: QRWSRVCUSXDCQU-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 280.33, ALogP 3.16, HBA 4, HBD 2, PSA 65.71, QED 0.89
Compound (SMILES): COc1ccc2cc(/C=C3\CCCN=C3c3cccnc3)ccc2c1
InChIKey: FTHAZXRFZXGUAU-CPNJWEJPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 328.42, ALogP 4.91, HBA 3, HBD 0, PSA 34.48, QED 0.68
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1cc2ccccc2o1
InChIKey: PSEKFWQAKWMBCH-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 288.35, ALogP 4.49, HBA 3, HBD 0, PSA 38.39, QED 0.7
Compound (SMILES): C=CC(O)CN(Cc1cccc(OC(F)(F)F)c1)c1ccccc1Oc1ccccc1
InChIKey: NGSILLHLVIMOLX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.44, ALogP 5.93, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(Cl)cc1
InChIKey: QLFZPAXTWPSTQC-KRXBUXKQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: PDBFFXOPMVKXDS-VQHVLOKHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: KFABJEHFICPFBB-SOFGYWHQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1753.85 nM (pChEMBL 5.760000228881836)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: LAIQRLYWSPLUFU-WEVVVXLNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: AWFUHISUKJQLHQ-VQHVLOKHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: DVEFFLBSEMHSOV-SOFGYWHQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1632.42 nM (pChEMBL 5.789999961853027)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(-c3cc(C(=O)O)no3)cc2[N+](=O)[O-])cc1
InChIKey: VQOQDYLJULXJJF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase by spectrophotometry
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 396.4, ALogP 4.82, HBA 6, HBD 1, PSA 115.7, QED 0.47
Compound (SMILES): CC(C)COc1ccc(-c2cc(C(=O)O)no2)cc1C#N
InChIKey: XXVGIWXBISXXMQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.29, ALogP 2.95, HBA 5, HBD 1, PSA 96.35, QED 0.91
Compound (SMILES): N#Cc1cc(-c2cc(C(=O)O)no2)ccc1OCc1ccccc1
InChIKey: QFPKRPDUWGYREZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase by spectrophotometry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 320.3, ALogP 3.49, HBA 5, HBD 1, PSA 96.35, QED 0.77
Compound (SMILES): N#Cc1cc(-c2cc(C(=O)O)no2)ccc1OCc1ccc(Cl)cc1
InChIKey: WHLZYCZRUAXDII-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase by spectrophotometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.75, ALogP 4.14, HBA 5, HBD 1, PSA 96.35, QED 0.74
Compound (SMILES): C#CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DJEZCKUBDXBQFT-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.95, ALogP 2.16, HBA 6, HBD 4, PSA 99.38, QED 0.36
Compound (SMILES): CCCc1cc(OC)c(OCC(=O)OC)cc1O
InChIKey: NDTAPNIMCDZKDD-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMG-CoA reductase after 30 mins
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.28, ALogP 1.91, HBA 5, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CCOC)cc2Cl)cc1
InChIKey: NDLMOXQJUYAWCC-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 466.96, ALogP 2.03, HBA 7, HBD 4, PSA 108.61, QED 0.45
Compound (SMILES): C=CCOCCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXRBEMFSANYZLV-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 477, ALogP 2.75, HBA 6, HBD 4, PSA 99.38, QED 0.31
Compound (SMILES): C#CCOCCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DMHDNNYWKKEIJY-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.98, ALogP 2.2, HBA 6, HBD 4, PSA 99.38, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1
InChIKey: HEVNCDKNAJNJPY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 366.44, ALogP 5.39, HBA 5, HBD 1, PSA 72.24, QED 0.35
Compound (SMILES): N#Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccsc2)cc1
InChIKey: YMBWIGXCZKHYQH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 377.43, ALogP 4.95, HBA 6, HBD 1, PSA 96.03, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIKey: UHIOHBCVVQJMBM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.41, ALogP 5.33, HBA 4, HBD 1, PSA 72.24, QED 0.35
Compound (SMILES): COc1ccc(NC(CC(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: KLFPOPPEKOIWSA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 4523 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.44, ALogP 5.43, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): COc1cc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: CRLRDHCTZNQLSN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 450.49, ALogP 5.36, HBA 7, HBD 1, PSA 99.93, QED 0.25
Compound (SMILES): COc1cc(C(CC(=O)c2cccc(C)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: MTVUDQFRNPOFDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.49, ALogP 5.36, HBA 7, HBD 1, PSA 99.93, QED 0.25
Compound (SMILES): COc1cc(C(CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: IDWGZQMADMFOIG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 3178 nM (pChEMBL 5.5)
Descriptors: MW 454.45, ALogP 5.19, HBA 7, HBD 1, PSA 99.93, QED 0.26
Compound (SMILES): Cc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)c1
InChIKey: WWSDKIIWGPNMOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(F)c1
InChIKey: CXVVRTQQTVLRBH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 382.37, ALogP 5.3, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Cl)c1
InChIKey: JBHNSKHKWQLGNV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.82, ALogP 5.81, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Br)c1
InChIKey: RMSGLBWSFHPNIN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 443.27, ALogP 5.92, HBA 4, HBD 1, PSA 72.24, QED 0.28
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccccc1
InChIKey: SGJHGBRSGXOPCU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.38, ALogP 5.16, HBA 4, HBD 1, PSA 72.24, QED 0.36
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(F)cc1
InChIKey: DYJWFOYAGMZBFA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.37, ALogP 5.3, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Cl)cc1
InChIKey: MBZGPEHCTCTXRE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 398.82, ALogP 5.81, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Br)cc1
InChIKey: WYMZJAXBOGNVIB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.27, ALogP 5.92, HBA 4, HBD 1, PSA 72.24, QED 0.28
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1
InChIKey: XXYLLIHARBRABR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.47, ALogP 6.83, HBA 4, HBD 1, PSA 72.24, QED 0.19
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(C2CCCCC2)cc1
InChIKey: IEVTWPPTWHIEGU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 446.52, ALogP 7.21, HBA 4, HBD 1, PSA 72.24, QED 0.23
Compound (SMILES): FC1(F)CCNC(C2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIKey: BCASBMRZFILCPE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 345.39, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): C[C@H](CCCCNS(N)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: YBCODZXNORSDRD-PGPDLQSMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.68, ALogP 3.56, HBA 4, HBD 4, PSA 112.65, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1ccccc1
InChIKey: OGQQCQMTFHRXRE-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 477.52, ALogP 4.53, HBA 6, HBD 4, PSA 141.13, QED 0.31
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: FPOGTNUPLKGKAG-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.58, ALogP 4.98, HBA 7, HBD 4, PSA 141.13, QED 0.27
Compound (SMILES): N#Cc1c(-c2cccc(C(=O)NCCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: ZGGSOMZJNQLMJF-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 483.55, ALogP 4, HBA 7, HBD 4, PSA 141.13, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PKILRGUOULNEGO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 504.99, ALogP 5.98, HBA 5, HBD 0, PSA 50.03, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Br)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: SWGNOUUNMMRQJG-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 535.41, ALogP 5.7, HBA 5, HBD 0, PSA 50.03, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc(Br)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: GJHATLDZFZXPEQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 549.44, ALogP 6.09, HBA 5, HBD 0, PSA 50.03, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1
InChIKey: UREGRBUCAHGLCG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells by immunoblotting and ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.51, ALogP 3.61, HBA 6, HBD 1, PSA 47.53, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): c1ccc(C2(c3ccccc3)OC[C@H]([C@@H]3CCCCN3)O2)cc1
InChIKey: HGKAMARNFGKMLC-RBUKOAKNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Binding affinity to NMDA receptor (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 309.41, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): C[C@H](CCCCCNS(N)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: LOCGBKCIQGOTKO-YLPIWGMZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 468.7, ALogP 3.95, HBA 4, HBD 4, PSA 112.65, QED 0.38
Compound (SMILES): CNC(=O)C(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: YSJKYFJXRIDOPO-KVWRIJGASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 10 mins by fluorometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 445.64, ALogP 4.47, HBA 4, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RWAFBJWWYIGRDT-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 501.52, ALogP 4.84, HBA 7, HBD 0, PSA 93.17, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NGQVQGYOZKXJKV-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 515.54, ALogP 5.23, HBA 7, HBD 0, PSA 93.17, QED 0.13
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NOZBPUHZHLKIBG-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 471.53, ALogP 4.72, HBA 6, HBD 0, PSA 62.92, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl
InChIKey: UDJCLKVZSQHEML-AFUMVMLFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.33, ALogP 6.11, HBA 7, HBD 3, PSA 87.12, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCNC1.Cl
InChIKey: FQKWRRCXSFSRHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 306.37, ALogP 2.98, HBA 4, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1cccs1
InChIKey: UHUXRNCBKQCCDG-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 501.54, ALogP 4.73, HBA 7, HBD 4, PSA 141.13, QED 0.29
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(Cl)cc2O)nc1NC(=O)c1cccs1
InChIKey: WUTJMDIUPJLCEZ-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 518, ALogP 5.25, HBA 7, HBD 4, PSA 141.13, QED 0.26
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(Br)cc2O)nc1NC(=O)c1cccs1
InChIKey: IDGSICIURZWVAT-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 562.45, ALogP 5.36, HBA 7, HBD 4, PSA 141.13, QED 0.24
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCNc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: AUAWRSCXEKGEKN-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 455.53, ALogP 4.97, HBA 5, HBD 1, PSA 52.83, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN(C)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JOSQSAQQLKGJQU-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 469.56, ALogP 4.99, HBA 5, HBD 0, PSA 44.04, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: HYSYADIZSFBGAW-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.58, ALogP 6.09, HBA 5, HBD 0, PSA 50.03, QED 0.2
Compound (SMILES): Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: FCAPBPOVJUMQEJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged recombinant INSR catalytic domain expressed in baculovirus-infected Sf21 cells after 80 mins by IMAP assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.45, ALogP 3.89, HBA 4, HBD 3, PSA 91.39, QED 0.42
Compound (SMILES): Cn1nccc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: ZBWNGWQIOSOFMY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged recombinant INSR catalytic domain expressed in baculovirus-infected Sf21 cells after 80 mins by IMAP assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 396.45, ALogP 3.89, HBA 4, HBD 3, PSA 91.39, QED 0.42
Compound (SMILES): COc1cc(OC)c(OC)cc1C=O
InChIKey: IAJBQAYHSQIQRE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 196.2, ALogP 1.52, HBA 4, HBD 0, PSA 44.76, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: KPWNIHIQACDBRK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 572.68, ALogP 5.96, HBA 7, HBD 0, PSA 62.16, QED 0.23
Compound (SMILES): COC1(c2cc(F)cc(OCCCN3CCc4c(c5ccccc5n4C(=O)c4ccccc4)C3)c2)CCOCC1.Cl
InChIKey: HIBJBQHIPBDTHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 542.65, ALogP 5.95, HBA 6, HBD 0, PSA 52.93, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2F)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: TYDUPGWHIYGUCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.67, ALogP 6.1, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2cccc(F)c2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: QIWOMAPQBLCIGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 590.67, ALogP 6.1, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(F)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: KCZXZRZRHLNHJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 590.67, ALogP 6.1, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: ZHEBXNMYNJDOGM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 607.12, ALogP 6.61, HBA 7, HBD 0, PSA 62.16, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2c(Cl)cc(Cl)cc2Cl)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: REFAJBAAPNOYGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 676.01, ALogP 7.92, HBA 7, HBD 0, PSA 62.16, QED 0.17
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Br)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: GDXBMARFQKCCNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 651.57, ALogP 6.72, HBA 7, HBD 0, PSA 62.16, QED 0.19
Compound (SMILES): COC1(c2cc(F)cc(OCCCN3CCc4c(c5cc(F)ccc5n4Cc4ccc(S(C)(=O)=O)cc4)C3)c2)CCOCC1.Cl
InChIKey: HFZIWXTVPJEIGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 624.75, ALogP 5.85, HBA 7, HBD 0, PSA 70, QED 0.21
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)CCN)c3)c(C#N)c(NC(=O)c3cccs3)n2)c(O)c1
InChIKey: HYRQMHQVTRODKF-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 497.58, ALogP 4.9, HBA 7, HBD 4, PSA 141.13, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccccc1
InChIKey: DCKQOTCYLKBLLM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat Cav1.2 channel in rat mesenteric artery assessed as relaxation of 70 mM K+ induced contraction
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 329.44, ALogP 5.06, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OOWKPDXFGDPBGW-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.61, ALogP 6.48, HBA 5, HBD 0, PSA 50.03, QED 0.17
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: VXWLIJBNFRIEDL-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 522.65, ALogP 6.8, HBA 5, HBD 0, PSA 40.8, QED 0.13
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LRMHGTVTCRTHQG-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 536.67, ALogP 7.19, HBA 5, HBD 0, PSA 40.8, QED 0.12
Compound (SMILES): CC(C)=C[C@H]1C[C@@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(=O)O1
InChIKey: ZSEPEQLKKMCFTM-JYLLKFNFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 458.68, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@@H]4[C@@]4(O)C[C@@H](C=C(C)C)OC4=O)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: UFBIGNFKBXOBLG-BFZRFWJESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 498.75, ALogP 6.89, HBA 4, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): CCCCC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@@H]4[C@@]4(O)C[C@@H](C=C(C)C)OC4=O)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JGTNZXLWOJTBJY-FETIHVFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 526.8, ALogP 7.67, HBA 4, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](C(=O)c4ccccc4)CC[C@]23C)C(=O)O1
InChIKey: OSKMIBSKCQTGTC-PUOYGIMUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 546.79, ALogP 7.79, HBA 4, HBD 1, PSA 63.6, QED 0.24
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccn4)CC[C@]23C)C(=O)O1
InChIKey: IYQXLSWVINGJLC-RHEBDIFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 563.78, ALogP 6.91, HBA 6, HBD 1, PSA 85.72, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@@H]4[C@@]4(O)C[C@@H](C=C(C)C)OC4=O)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: LBUOIFBCODMLSO-JWMFTAESSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 592.82, ALogP 7.53, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): COc1cccc(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@H]5[C@@H](CC[C@@H]5[C@@]5(O)C[C@@H](C=C(C)C)OC5=O)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIKey: HVCJEFGGDSPHLD-FDZYGETKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 11980 nM (pChEMBL 4.920000076293945)
Descriptors: MW 592.82, ALogP 7.53, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): COc1ccc(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@H]5[C@@H](CC[C@@H]5[C@@]5(O)C[C@@H](C=C(C)C)OC5=O)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIKey: QIQHLKXFJJLZSA-FDZYGETKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 592.82, ALogP 7.53, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccc4[N+](=O)[O-])CC[C@]23C)C(=O)O1
InChIKey: VWKBMFQFXWWZSR-XJODXOFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 607.79, ALogP 7.43, HBA 7, HBD 1, PSA 115.97, QED 0.16
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc([N+](=O)[O-])c4)CC[C@]23C)C(=O)O1
InChIKey: LTNXZPAZMMRMED-IMBJSASXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 607.79, ALogP 7.43, HBA 7, HBD 1, PSA 115.97, QED 0.16
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]23C)C(=O)O1
InChIKey: YGSXXCRZZPIPMI-IMBJSASXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 607.79, ALogP 7.43, HBA 7, HBD 1, PSA 115.97, QED 0.16
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC[C@]23C)C(=O)O1
InChIKey: QKVWXWPYTMMBFK-XJODXOFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 652.79, ALogP 7.34, HBA 9, HBD 1, PSA 159.11, QED 0.14
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc(C(=O)O)c4)CC[C@]23C)C(=O)O1
InChIKey: TWGJHKORPWJXCY-OQHOXCJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 606.8, ALogP 7.22, HBA 6, HBD 2, PSA 110.13, QED 0.27
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc(C(=O)O)cc4)CC[C@]23C)C(=O)O1
InChIKey: WCNVLBVQNHYTKC-OQHOXCJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 606.8, ALogP 7.22, HBA 6, HBD 2, PSA 110.13, QED 0.27
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc(C(=O)O)c([N+](=O)[O-])c4)CC[C@]23C)C(=O)O1
InChIKey: RSONPOWNPKPGNO-GKKNLNSVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 651.8, ALogP 7.13, HBA 8, HBD 2, PSA 153.27, QED 0.14
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C(=O)O1
InChIKey: KRZYEIAMEXAUKF-ONUOUGKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP hydrolase assay
Measurement: IC50 = 34130 nM (pChEMBL 4.46999979019165)
Descriptors: MW 456.67, ALogP 5.86, HBA 4, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): Cc1oncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: XLUGFNKYTODIAP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged recombinant INSR catalytic domain expressed in baculovirus-infected Sf21 cells after 80 mins by IMAP assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.44, ALogP 4.45, HBA 4, HBD 3, PSA 99.6, QED 0.41
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: XZHOYHKWBQJJRK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged recombinant INSR catalytic domain expressed in baculovirus-infected Sf21 cells after 80 mins by IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 4.95, HBA 2, HBD 2, PSA 64.78, QED 0.52
Compound (SMILES): COC1CCN(C(=O)c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cc2)CC1
InChIKey: VMVVOKCTJMCBIB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.01, ALogP 6.1, HBA 5, HBD 1, PSA 57.7, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCC(N2CCCC2)CC1
InChIKey: JVVGHVJDZJSKRA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.09, ALogP 6.55, HBA 5, HBD 1, PSA 51.71, QED 0.37