lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC
InChIKey: YRHMQKSNPQNHRN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.3, ALogP 2.25, HBA 6, HBD 3, PSA 96.22, QED 0.73
Compound (SMILES): CCc1oc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)nc1C
InChIKey: STJIWVIONURLLU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 373.48, ALogP 3, HBA 8, HBD 1, PSA 87.21, QED 0.59
Compound (SMILES): O=C(Cc1cccnc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: KRBFXGGJBVQCMM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.44, ALogP 2.36, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIKey: UTPHYUYBOINHSB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.42, ALogP 3.71, HBA 4, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(C(C)(C)C)cc3)ccc12
InChIKey: IRPOXEWPNXKWBH-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 394.47, ALogP 4.91, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@@H](N)C(=O)N12
InChIKey: ZRKXDOHWWFIBHM-JMWSHJPJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 183.24, ALogP -0.49, HBA 4, HBD 1, PSA 70.12, QED 0.55
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(Cl)c1
InChIKey: ZJUYWKXBSSDDNX-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.24, ALogP 2.97, HBA 3, HBD 2, PSA 81.99, QED 0.76
Compound (SMILES): CC(C(=O)N1c2ccccc2C(C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)C2CCCCC2C1=O
InChIKey: APBYKXACVQBIKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 493.05, ALogP 5.73, HBA 3, HBD 0, PSA 57.69, QED 0.51
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIKey: OSACQODIANQCRZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 430.56, ALogP 4.47, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccnc2ccccc12
InChIKey: NLHKKZCVDKKDII-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.85, ALogP 2.87, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCOCC2)cc1)NC1CCCCC1
InChIKey: NRPGYHVVWXOCRI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 361.49, ALogP 3.24, HBA 4, HBD 2, PSA 62.83, QED 0.73
Compound (SMILES): O=C(NC(=O)c1ccc(O)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YHOJJLBUFKEFNL-BZNQNGANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.3, ALogP -2.37, HBA 8, HBD 7, PSA 168.58, QED 0.32
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccc(F)cc3)C(=O)N12
InChIKey: HWUAFXFNTPFJBV-CHZGQIEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 277.32, ALogP 1.18, HBA 4, HBD 1, PSA 70.12, QED 0.84
Compound (SMILES): N#C[C@@H]1CS[C@H]2C[C@@H](NCCc3ccccc3)C(=O)N12
InChIKey: BUBCHOHAUHHBIL-MCIONIFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 287.39, ALogP 1.38, HBA 4, HBD 1, PSA 56.13, QED 0.91
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCN(C(=O)N2CCCC2)CC1
InChIKey: XPBAUQRKCOGQBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 531.62, ALogP 4.46, HBA 4, HBD 0, PSA 52.03, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c2cc(C)ccc2c1
InChIKey: BFTVAARJISBTAJ-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.91, ALogP 4.09, HBA 3, HBD 2, PSA 81.99, QED 0.59
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: GZTSQHSXUJTAHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 466.56, ALogP 3.76, HBA 6, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): CC(C)NC(=O)C(C)Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: FXQAHKCRKNITQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.53, ALogP 4.03, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: BXZVMRCSXVXBPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 412.57, ALogP 4.33, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): COc1ccc(C(NC(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccc(F)cc2)cn1
InChIKey: SMFCCQJEADYLPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 580.63, ALogP 6.55, HBA 5, HBD 1, PSA 59.39, QED 0.23
Compound (SMILES): CCCCC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(OC)nc1
InChIKey: QHRSOSACJBYXIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.65, ALogP 6.55, HBA 5, HBD 1, PSA 59.39, QED 0.3
Compound (SMILES): CN1Cn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: ZMNBZCGHGFFNNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 346.36, ALogP 1.16, HBA 6, HBD 2, PSA 87.46, QED 0.87
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccccc4)CC3)n2c(C)n1
InChIKey: DNBHELXBRXDBSY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.45, ALogP 2.98, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): C[C@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: HZNTWQAMIOKCMC-VGSWGCGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.53, ALogP 5.17, HBA 4, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): CC1(C)NCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: LZJPQUXPORHTNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.36, ALogP 0.86, HBA 6, HBD 3, PSA 96.25, QED 0.77
Compound (SMILES): CN(C)C(=O)C(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: CHOCCPQSILUIBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.45, ALogP 0.18, HBA 7, HBD 2, PSA 124.84, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: KSFDVNIKNYXUIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CC(=C\c1coc2cc3c(cc2c1=O)C(C)(C)CCC3(C)C)/C=C(\C)C(=O)O
InChIKey: IPUYNPMRTDZOIS-WEIBIQTGSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Displacement of radioligand from RARalpha receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.48, ALogP 5.58, HBA 3, HBD 1, PSA 67.51, QED 0.56
Compound (SMILES): CCn1nc(-c2ccc(C)s2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DCZKRICJUYYPQG-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 303.35, ALogP 0.89, HBA 8, HBD 0, PSA 82.67, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: YBWWORBMGASKAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.5, ALogP 0.38, HBA 7, HBD 2, PSA 124.84, QED 0.67
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccn4)CC3)c[nH]c2c1=O
InChIKey: ILONWIHGXYVYRK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.5, ALogP 1.58, HBA 7, HBD 1, PSA 73.29, QED 0.73
Compound (SMILES): CC(C)Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: PGBYHFSGSTUFFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.45, ALogP 5.79, HBA 2, HBD 2, PSA 65.98, QED 0.47
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCCC3)cc1)C(C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): CCN(CC)CCN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: SNEKHSBOTJOLDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.54, ALogP 1.91, HBA 7, HBD 2, PSA 90.7, QED 0.65
Compound (SMILES): CNC(=O)CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: POFCYNJJOBBHMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.44, ALogP 0.31, HBA 7, HBD 3, PSA 116.56, QED 0.65
Compound (SMILES): Nc1cc(=O)[nH]c(SCc2ccccc2Cl)n1
InChIKey: SBJPKGCAELSHAV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.74, ALogP 2.3, HBA 4, HBD 2, PSA 71.77, QED 0.66
Compound (SMILES): Cn1c(=O)c2[nH]c3cnccc3c2n(C)c1=O
InChIKey: RMTZWBNOVKUCRQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 230.23, ALogP 0.11, HBA 5, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): CCCCn1nc(-c2ccc[nH]2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
InChIKey: TUXLQABCMXGHAF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 316.32, ALogP -0.13, HBA 7, HBD 1, PSA 112.51, QED 0.53
Compound (SMILES): CCn1nc(-c2ncc[nH]2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: OKOSMOQOOCTLSG-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.26, ALogP -0.75, HBA 8, HBD 1, PSA 111.35, QED 0.66
Compound (SMILES): CN(C)C(=O)CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: QZYVIMAWFFTYBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.47, ALogP 0.66, HBA 7, HBD 2, PSA 107.77, QED 0.72
Compound (SMILES): Cn1cc(C2=C(c3nn(CCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: RGWHOJFTCGCLER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of recombinant ERK1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 437.46, ALogP 2.39, HBA 8, HBD 1, PSA 99.63, QED 0.43
Compound (SMILES): COc1ccc(N(C)Cc2[nH]c3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: HQQOJNCZDSKKMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 381.48, ALogP 3.5, HBA 4, HBD 2, PSA 66.59, QED 0.63
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccccn1
InChIKey: VQKMITXYEKFPGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.48, ALogP 2.16, HBA 7, HBD 2, PSA 100.35, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCN(C)C
InChIKey: DKJFSSUSCIZOMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 22460 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.51, ALogP 2.98, HBA 7, HBD 1, PSA 81.39, QED 0.44
Compound (SMILES): O=C(O)CCCCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: MUVZBOJFQKTBTP-RVDMUPIBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.1, ALogP 7.67, HBA 4, HBD 1, PSA 58.36, QED 0.19
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)c1
InChIKey: SXTHIGQEJGIFGG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
InChIKey: XEVHKKSDQCKXQE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 321.78, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)cc2)CC1
InChIKey: FYWUYAPXFLZJIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in growth factor-stimulated NHDF
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 516.57, ALogP 2.44, HBA 6, HBD 2, PSA 101.64, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3ccc[nH]3)c2)CC1
InChIKey: OBOJCDJVZLTBDJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human GST-tagged IGF1R by trans-phosphorylation assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 624.67, ALogP 3.02, HBA 7, HBD 4, PSA 146.53, QED 0.25
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: DAIWBMZPSVQRCH-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of [3H]pirenzepine in bovine striatum
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 335.4, ALogP 3.56, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1
InChIKey: RBDHPXXRYPWNOU-YJBOKZPZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 335.47, ALogP 2.76, HBA 5, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIKey: OEKSMYDGWZJQDC-VQRHYKMASA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 448.67, ALogP 5.17, HBA 5, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: BGOFOSMLNNTRNP-ZWBOZGNMSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 482.69, ALogP 5.22, HBA 5, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.[Br-]
InChIKey: QYOYLHDCZNMWNQ-XIVHMJBLSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 470.66, ALogP 4.75, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(CC4CCCCC4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: LBVSRLURJKZCBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 545.68, ALogP 5.02, HBA 8, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4cccc5ccccc45)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: RQJLZUFGGONNPD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 589.7, ALogP 5.79, HBA 8, HBD 2, PSA 114.04, QED 0.21
Compound (SMILES): CN(C)c1ccccc1C(=O)c1ccc2ccccc2n1
InChIKey: DPKKKFDHPMPWGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.34, ALogP 3.53, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): COc1ccccc1S(=O)(=O)N[C@H](CNC(=O)c1ccoc1)C(=O)O
InChIKey: OESSUCMSIFTYEL-LLVKDONJSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.37, ALogP 0.45, HBA 6, HBD 3, PSA 134.94, QED 0.62
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(c4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: RIVZVTRQQCXZHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 525.61, ALogP 4.64, HBA 8, HBD 2, PSA 114.04, QED 0.32
Compound (SMILES): Cn1c(=O)cc(Nc2ccc(F)cc2)c2cnn(-c3c(F)cccc3F)c21
InChIKey: OSUHNYIQFCDTCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.33, ALogP 3.89, HBA 5, HBD 1, PSA 51.85, QED 0.6
Compound (SMILES): Cc1ccc(C(N)=O)cc1Nc1cc(=O)n(C)c2c1cnn2-c1cc(F)ccc1F
InChIKey: QHKILKQNGOAQFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 409.4, ALogP 3.15, HBA 6, HBD 2, PSA 94.94, QED 0.54
Compound (SMILES): COc1cc(C)ccc1OCCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O
InChIKey: CZDUJWHNJARNCI-XSFVSMFZSA-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 493.95, ALogP 4.51, HBA 6, HBD 1, PSA 89.87, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1OCCO
InChIKey: LPRGOUWFYMYHEJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): NCCc1c[nH]c2ccc3c(c12)CCNC3=O
InChIKey: AFJVHLMQYGQCRU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 229.28, ALogP 0.95, HBA 2, HBD 3, PSA 70.91, QED 0.72
Compound (SMILES): CC(C)NCCc1c[nH]c2ccc3c(c12)CCNC3=O
InChIKey: JJYYQHZFWRHHJM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 271.36, ALogP 1.99, HBA 2, HBD 3, PSA 56.92, QED 0.8
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1ccc(F)c(F)c1
InChIKey: WNFYOZDXOXMVKJ-OLZOCXBDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 323.36, ALogP 3.65, HBA 3, HBD 1, PSA 29.85, QED 0.93
Compound (SMILES): O=C(Nc1nnc(-c2c(Cl)cccc2Cl)s1)c1ccc2c(c1)OCCO2
InChIKey: HDVZGXZCVADZFB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 408.27, ALogP 4.54, HBA 6, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)cc1OC
InChIKey: USOYRWVLDPPISF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.47, ALogP 4.4, HBA 6, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@H](C)CC
InChIKey: HRFCMZZHRXYCAS-LSIHJSPJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 2305.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: IJDIAOWQNXMOMT-QBQNQINLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of interaction between fluorescein-labeled proline hydroxylated human HIFalpha (556 to 575) and human VHL-human elongin B-human elongin C complex expressed in Escherichia coli by fluorescence polarization assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 2291.55
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNCc3ccccc3)c21
InChIKey: PPOZJOPYBNSFPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.41, ALogP 2.79, HBA 2, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): O=C(Oc1cccc(Cl)c1)N1CCN2CCC1CC2
InChIKey: RSRIXGQNDDWCGV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 280.75, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1cccc2nc(-c3ccccc3Oc3ccccc3)oc(=O)c12
InChIKey: CUQZYUAABIQJAI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.36, ALogP 4.96, HBA 4, HBD 0, PSA 52.33, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2
InChIKey: MVFYNYBOUMHDPN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.72, ALogP 4.16, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): O=c1oc(-c2cccnc2Oc2ccccc2)nc2cccc(Cl)c12
InChIKey: TXDFUBTXFCOIJR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.76, ALogP 4.7, HBA 5, HBD 0, PSA 65.22, QED 0.54
Compound (SMILES): Cc1cccc2nc(-c3cccnc3NCCN(C)C)oc(=O)c12
InChIKey: PPWHPFPLUVQVDH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.38, ALogP 2.53, HBA 6, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): CN(C)CC(=O)NCCc1c[nH]c2ccc3c(c12)CCNC3=O
InChIKey: UKVMYPIDUCETTP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.39, ALogP 0.67, HBA 3, HBD 3, PSA 77.23, QED 0.76
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)N1CCN2CCC1CC2
InChIKey: AVUBBCJSYRFMJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCCCC(=O)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: AGEHOAYDTWSQIS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.39, ALogP 3.97, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCCC(C)C(=O)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: CPPOCKDLLMLTSE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.41, ALogP 4.22, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(Br)c3)cc2c1
InChIKey: PIQVLJLHSIJAKV-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 by patch-clamp electrophysiology assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 393.08, ALogP 4.64, HBA 1, HBD 3, PSA 65.66, QED 0.43
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3c(C)coc3C)c(Cl)nc2c1
InChIKey: NSKKBNUHFIIUMA-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.8, ALogP 5.3, HBA 3, HBD 0, PSA 43.1, QED 0.37
Compound (SMILES): CC1(C)SCC(CCC(=O)Nc2ccc3c(c2)C[C@@H](C(=O)O)OC3)S1
InChIKey: BBPBZPASZSZJRI-LOACHALJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 385.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 381.52, ALogP 3.52, HBA 5, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC1(C)SCC(CCC(=O)Nc2ccc3c(c2)CO[C@H](C(=O)O)C3)S1
InChIKey: HEZDUVOOOSBRGR-LOACHALJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 353.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 381.52, ALogP 3.52, HBA 5, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2Cl)S/C1=C\C=C\c1ccco1
InChIKey: IVQNFYONIXWLCZ-NQDFZQDQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.24, ALogP 5.23, HBA 4, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(N)cc(Cl)c3)cc2c1
InChIKey: UWFNENHPVCYKCU-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 by patch-clamp electrophysiology assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 284.75, ALogP 3.35, HBA 2, HBD 4, PSA 91.68, QED 0.33
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2
InChIKey: IHMKNCCPYWKVEH-AATRIKPKSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 317.43, ALogP 5.03, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ncc(F)cn1)Cc1cc(F)c(F)cc1F
InChIKey: FYJPPDTZOPGILJ-KGLIPLIRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.4, ALogP 2.4, HBA 5, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): COc1cc(C2CC2)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1
InChIKey: DTMPPDFJHKREJI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.46, ALogP 2.89, HBA 7, HBD 0, PSA 71.7, QED 0.68
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2ccccc2Cl)=NC1=O
InChIKey: LANVJNSZCVAWMR-RQGFIEOQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.86, ALogP 5.37, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): COc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(C)cc2)cc1
InChIKey: XEWGZYRVVVNRJY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.52, ALogP 4.64, HBA 8, HBD 2, PSA 97.47, QED 0.24
Compound (SMILES): O=C(CCCC[C@@H]1CCSCS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: QOIRWYZTUNVKHT-SJORKVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 167.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 395.55, ALogP 3.91, HBA 5, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: LGXBAZHIKJUSCY-SSDOTTSWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.26, ALogP 0.1, HBA 4, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): CC(=O)NC[C@H](C(=O)O)N(C)S(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: ADUAPZVJZJTJPQ-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.42, ALogP 0.82, HBA 4, HBD 2, PSA 103.78, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1COCC1CC1)Cc1cc(F)c(F)cc1F
InChIKey: CTPYPSLBYQWSTO-CABCVRRESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.42, ALogP 2.78, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(O)c(O)c1
InChIKey: OAZGQPCGRCLPNM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 437.91, ALogP 4.97, HBA 7, HBD 2, PSA 88.24, QED 0.25
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(OC)nc2)c1
InChIKey: IGUNWZMHTGDLML-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.49, ALogP 4.26, HBA 5, HBD 1, PSA 69.04, QED 0.6
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cnccn2)c1
InChIKey: YDSTUCPHIUUXBH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 351.45, ALogP 3.65, HBA 5, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ncccn2)c1
InChIKey: RDPYZNMGINLHJE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.45, ALogP 3.65, HBA 5, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): O=C(c1ccccc1)c1ccc(/N=C/c2ccc(Br)cc2)cc1
InChIKey: NWKUHLKXHDAEQI-HYARGMPZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.24, ALogP 5.43, HBA 2, HBD 0, PSA 29.43, QED 0.45
Compound (SMILES): COc1ccc(C(=O)c2ccc(C(=O)c3ccc(C)c(OC)c3)cc2)cc1C
InChIKey: MMGSSDSHZMYJSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.44, ALogP 4.78, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CCCCN1CCN(c2ncccc2-c2nc3cc(OC)cc(CC)c3c(=O)o2)CC1
InChIKey: GZQNXLZFZWWDQZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.53, ALogP 3.74, HBA 7, HBD 0, PSA 71.7, QED 0.57
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC(C)C)CC3)oc(=O)c12
InChIKey: ZLWNPQHHXXNYGL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.53, ALogP 3.6, HBA 7, HBD 0, PSA 71.7, QED 0.6
Compound (SMILES): COc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: VTKBJDBJPVREER-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 347.34, ALogP 3.13, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2
InChIKey: HRSZGKQLHQQWIK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 309.41, ALogP 4.07, HBA 3, HBD 0, PSA 30.82, QED 0.85
Compound (SMILES): N[C@H]1Cn2c(nc3ccc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: BTVHXYSGRFXYBT-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 385.31, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.51
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)O)c1ccsc1
InChIKey: XDMNWNNBFYGUJW-LLVKDONJSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.3, ALogP 2.22, HBA 5, HBD 3, PSA 112.57, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(C)nc(-c3ccc(OC)c(Br)c3)c2)cc1Br
InChIKey: SYYBQUVGVJPDSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 463.17, ALogP 6.27, HBA 3, HBD 0, PSA 31.35, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCCF)N3C/C=C/I)cc1
InChIKey: HOLJKTPTYVYXQS-CHVRVKPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]PE2I from rat DAT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.33, ALogP 4.39, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): N[C@H]1Cn2c(nc3cc(C(=O)O)ccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: YLBVENHNDFDQFZ-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.32, ALogP 2.82, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCCN1CCOCC1
InChIKey: HZJOQDIJBARWDQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 521.56, ALogP 4.72, HBA 7, HBD 1, PSA 72.92, QED 0.44