lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NC)n2)nc1C
InChIKey: SSLMNELCJZXBFD-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 330.43, ALogP 2.6, HBA 6, HBD 1, PSA 63.42, QED 0.88
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1nnco1
InChIKey: PIBUTAZRMNUMRK-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 428.42, ALogP 1.15, HBA 9, HBD 2, PSA 126.38, QED 0.62
Compound (SMILES): Cn1c(SCc2cc(=O)oc3cc(O)c(O)cc23)nc2ccccc21
InChIKey: PNDXYWBNSITKTD-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.39, ALogP 3.38, HBA 7, HBD 2, PSA 88.49, QED 0.33
Compound (SMILES): Cn1cc(C2=C(c3cn(CCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21
InChIKey: DNZPLHJMJSXPSW-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.52, ALogP 2.43, HBA 7, HBD 1, PSA 81.39, QED 0.47
Compound (SMILES): CN(CCC(=O)O)CCc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12
InChIKey: NBUBMUGIBJKTSQ-UKTHLTGXSA-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 524.06, ALogP 7.01, HBA 4, HBD 1, PSA 58.36, QED 0.21
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C/C)c2)c1
InChIKey: IDZDKMNEPBYXQX-FNORWQNLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.37, ALogP 4.83, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): Cc1nc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)n(C)c1C
InChIKey: BVDPSUAZHYUEMT-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 372.5, ALogP 2.5, HBA 8, HBD 1, PSA 79, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: JAMYXPZLLQFXDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.38, ALogP 5.83, HBA 3, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): O=C(O)CCCc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12
InChIKey: HQSZWYSYDRPBPT-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 481, ALogP 7.47, HBA 3, HBD 1, PSA 55.12, QED 0.25
Compound (SMILES): CCOC(=O)CN1C(c2ccc(F)cc2)Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: FPQZZXHRAVDBNB-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 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 469.35, ALogP 5.67, HBA 4, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(OCCCN2CCOCC2)c1)NC1CCCCC1
InChIKey: BYTXNLYBKGFPPQ-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.48, ALogP 3.38, HBA 4, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): COc1ccc(Nc2nc(N)nc(-c3cc4ccccc4o3)n2)cc1
InChIKey: VODBSPIRNSEEST-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 333.35, ALogP 3.62, HBA 7, HBD 2, PSA 99.09, QED 0.59
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(O)c(/C=C/C)c2)c1
InChIKey: MHZPQXNOHIORFI-GQCTYLIASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 266.34, ALogP 4.53, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CCc1sc(CCc2cc(N3CCOCC3)cc(NC(C)c3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: AZGZXUZMWKHDDH-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 572.18, ALogP 6.81, HBA 8, HBD 2, PSA 88.61, QED 0.28
Compound (SMILES): O=C(NCc1ccc(O)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: GAHRODNBDYESRP-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 491.94, ALogP 5.38, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): Cc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)C2CCCC2)C2CC2)cc1
InChIKey: XLVXILUFDUMZFD-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 453.59, ALogP 5.4, HBA 3, HBD 0, PSA 45.55, QED 0.52
Compound (SMILES): CN(CCC(=O)N1CCCC1)C(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: OJUHZLSHXORFTJ-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.6, ALogP 4.57, HBA 4, HBD 0, PSA 48.79, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: UTKYXGXWEJOOHR-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CC(C)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)CC(C)(C)C
InChIKey: JZFTULYYOXZLRD-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 461.58, ALogP 5.73, HBA 3, HBD 0, PSA 45.55, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nc4cc(C)ncn34)CC2)cc1
InChIKey: FDBKWBKBMRKPJG-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2ccccc12
InChIKey: NZBNSOUKYOEUFA-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.86, ALogP 3.47, HBA 3, HBD 2, PSA 81.99, QED 0.63
Compound (SMILES): CC1CN(c2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])CC(C)O1
InChIKey: XVCLOYOIVUAIEU-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 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.49, ALogP 4.2, HBA 7, HBD 1, PSA 93.42, QED 0.47
Compound (SMILES): N#C[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N12
InChIKey: YBMIIKPMBYMROG-QYNIQEEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 197.26, ALogP -0.1, HBA 4, HBD 1, PSA 70.12, QED 0.59
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCOC(C(=O)N2CCCC2)C1
InChIKey: QIMWBZROQBNRAN-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 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 532.61, ALogP 3.95, HBA 5, HBD 0, PSA 58.02, QED 0.57
Compound (SMILES): O=C(O)CCN1CCc2c(c3c(F)cccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1
InChIKey: XHBCJHHCLXBLOP-VQHVLOKHSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 541.57, ALogP 6.66, HBA 4, HBD 1, PSA 58.36, QED 0.25
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCOCC2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MHYBNAYVNVIZDS-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 439.43, ALogP 4.33, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1
InChIKey: AVXNZTZDFIBZSK-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 567.06, ALogP 7.05, HBA 4, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-ACHIHNKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE-induced amyloid beta (1-40) aggregation by thioflavin T fluorescence-based assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC#N)c1
InChIKey: UJBBWPQMJVUYPP-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 381.48, ALogP 2.01, HBA 5, HBD 2, PSA 99.81, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIKey: CJYCXOVKCZVPMO-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 = 2314 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.56, ALogP 5, HBA 6, HBD 0, PSA 58.56, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2C(C(=O)NCc3ccccn3)CSC2c2cccc(F)c2)cc1
InChIKey: WAUKAQAVXNKWTO-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 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 477.61, ALogP 5.09, HBA 4, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)cc4)CC3)n2c(C)n1
InChIKey: AQHZNVAMLJSYRQ-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.9, ALogP 3.63, HBA 5, HBD 0, PSA 36.67, QED 0.71
Compound (SMILES): CS/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCC1
InChIKey: XNOVHHIDYPOWLH-PLRJNAJWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.59, ALogP 5.12, HBA 6, HBD 0, PSA 67.56, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccccc3)no2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UYBVBIGUZFLJFY-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 308.29, ALogP -0.75, HBA 8, HBD 4, PSA 129.07, QED 0.58
Compound (SMILES): Cc1ccc(-c2noc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: BDZNTLVRURWIDD-UJPOAAIJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.32, ALogP -0.44, HBA 8, HBD 4, PSA 129.07, QED 0.6
Compound (SMILES): O=C(O)Cc1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1
InChIKey: SWXKLXXVFMYMDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.43, ALogP 5.68, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): C[C@H]1[C@@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: ITYMMRKSCDTSQX-JTSKRJEESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 401.53, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O
InChIKey: GPFNPLCMOSSWHU-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 = 10 nM (pChEMBL 8)
Descriptors: MW 424.45, ALogP 0.53, HBA 7, HBD 2, PSA 121.6, QED 0.74
Compound (SMILES): CCNC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: UQGLWKQYJVYZSD-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.44, ALogP 1.3, HBA 6, HBD 3, PSA 116.56, QED 0.69
Compound (SMILES): CCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: FXLKAGSPCQYANT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.4, ALogP 5.16, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCCn1c(=O)c2[nH]c3cccnc3c2n(CCC)c1=O
InChIKey: RAUCYLZBLWPEFM-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 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 286.34, ALogP 1.86, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCn1nc(-c2ccc[nH]2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
InChIKey: RIWXMFLDVRLOKL-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 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 288.27, ALogP -0.91, HBA 7, HBD 1, PSA 112.51, QED 0.48
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H](C)C3)cc1)C(C)S2(=O)=O
InChIKey: WTJRFDFYOQEAAP-BHWOZTKKSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 459.61, ALogP 4.49, HBA 6, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): COc1cccc2c1OC(c1ccc(OC3CCN(C4CCC4)CC3)cc1)C(C)S2(=O)=O
InChIKey: NCWCOECPJGISBA-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 = 0.161 nM (pChEMBL 9.789999961853027)
Descriptors: MW 457.59, ALogP 4.39, HBA 6, HBD 0, PSA 65.07, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: UCSMFEMWFGTATD-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 335.45, ALogP 2.71, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2cc(F)ccc12
InChIKey: BJMTXIZQCDGXRJ-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.47, ALogP 3.44, HBA 7, HBD 1, PSA 86.74, QED 0.4
Compound (SMILES): Cn1c(=O)nc2n(Cc3ccc(F)cc3)nc(-c3nc4ccccc4s3)nc-2c1=O
InChIKey: PBURZDPQGJWXSM-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.43, ALogP 2.3, HBA 9, HBD 0, PSA 95.56, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: HZINUYDQDPJUDB-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.43, ALogP 3.57, HBA 4, HBD 2, PSA 62.83, QED 0.73
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CCc1ccccn1
InChIKey: GAMTZJAHNULQKC-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.5, ALogP 2.21, HBA 7, HBD 2, PSA 100.35, QED 0.6
Compound (SMILES): COc1cccc(-c2cnc(N)nc2-c2cn(C)c3ccccc23)c1
InChIKey: PBXJKVHTYJCPRX-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.39, ALogP 3.89, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1.[Br-]
InChIKey: ODLGHDZATGHICB-MSZWFKHVSA-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): Cc1cc(N2CCOCC2)cc2nc(-c3c(NC[C@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12
InChIKey: OONZFFNCVAXSFW-NRFANRHFSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.97, ALogP 3.86, HBA 6, HBD 4, PSA 106.27, QED 0.33
Compound (SMILES): Nc1nccn2cnc(-c3ccc4ccc(-c5ccccc5)nc4c3C3CC(N4CC4)C3)c12
InChIKey: XZPOMUAGEPUDKY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.53, ALogP 4.76, HBA 6, HBD 1, PSA 72.11, QED 0.41
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1c2ccccc2CCc2ccccc21
InChIKey: DYANBEYXYZKCOS-NRFANRHFSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.46, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: GYDFTKNRHZMENP-ZDUSSCGKSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.48, ALogP 2.68, HBA 6, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: SMCLERNDEYAHHL-WJOQIKPCSA-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 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 472.61, ALogP 4.54, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2CCN2CCN(c3cccc(Cl)c3)C2=O)C1
InChIKey: OLKRKRWLKISLQU-WIYYLYMNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 375.94, ALogP 4.48, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@]12CC(c3ccccc3)C[C@@H](C1)N(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIKey: NNCTXKNNQUMOPC-RYORKLGYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.99, ALogP 5.24, HBA 2, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccccn4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: AHLQCKHABUZUAY-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 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.62, ALogP 4.03, HBA 9, HBD 2, PSA 126.93, QED 0.3
Compound (SMILES): CN1C(=O)Cc2cn(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c23
InChIKey: ZGXXRWFKEBLBBN-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.52, ALogP 3.18, HBA 5, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)cc(Cl)c3)s2)cc1OCCO
InChIKey: NGLFQHOZSPQMIO-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)c1nccc2ccccc12
InChIKey: RRZJIUJSKAPZBF-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.27, ALogP 4.48, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): N[C@H]1Cn2c(nc3ccncc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DLWUSMZQUNJKSP-OIYPRRECSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): COc1ccc(CCN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)cc1OC
InChIKey: IAUZWUKARUVEJL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.94, ALogP 3.77, HBA 4, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): O=C(CN1CC2CCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: ZXGFYYVWZKFRAD-SNCIIYAQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 479.54, ALogP 3.34, HBA 5, HBD 3, PSA 103.43, QED 0.53
Compound (SMILES): CN(C)c1ccccc1C(=O)c1nccc2ccccc12
InChIKey: VKFPFYJMABDTLZ-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.34, ALogP 3.53, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)s2)cc1
InChIKey: WCJTUTNQIYSALM-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 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.4, ALogP 3.54, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cc1cc(C)c(C)c(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)s2)c1C
InChIKey: ATHZSHXZRMFCBP-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.48, ALogP 4.46, HBA 6, HBD 1, PSA 73.34, QED 0.71
Compound (SMILES): CN(CCN1CCN(c2cccc(Cl)c2)C1=O)Cc1cc2ccccc2s1
InChIKey: LOCFLSUOTBZXEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 399.95, ALogP 4.93, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): C[C@@H]1CN(C(=O)Oc2ccc(Br)cc2)C[C@H](C)N1
InChIKey: KQGFUXLWVVOQMR-AOOOYVTPSA-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 313.19, ALogP 2.63, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2cc3ccccc3cc2NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: XSTLSVKJFYBFQB-UHFFFAOYSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 436.46, ALogP 5.22, HBA 4, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNCc3cn[nH]c3)c21
InChIKey: GBNXZKUIQKSFDY-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 309.37, ALogP 1.51, HBA 3, HBD 4, PSA 85.6, QED 0.54
Compound (SMILES): COc1ncccc1-c1nc2cccc(C)c2c(=O)o1
InChIKey: QZCNAHHHJOVSCQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 268.27, ALogP 2.57, HBA 5, HBD 0, PSA 65.22, QED 0.71
Compound (SMILES): Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)N(C)CCO3)s1
InChIKey: ISMPIWGQVLXSIX-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.47, ALogP 3.9, HBA 6, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): CCn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21
InChIKey: TZRHWYWMDIRFSO-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.91, ALogP 4.77, HBA 6, HBD 2, PSA 80.95, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: AZSLHJRBOOKPRV-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.42, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc3cccc(C)c3c(=O)o2)cn1
InChIKey: MGCVBKOGZCUDCG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 252.27, ALogP 2.87, HBA 4, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): COc1cccc2nc(-c3cccnc3Oc3ccccc3)oc(=O)c12
InChIKey: IJTPUAIJPKDZTQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.34, ALogP 4.05, HBA 6, HBD 0, PSA 74.45, QED 0.55
Compound (SMILES): CN1CCC(CC(=O)NCCc2c[nH]c3ccc4c(c23)CCNC4=O)CC1
InChIKey: CQFVIOXFJGDFRT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 368.48, ALogP 1.84, HBA 3, HBD 3, PSA 77.23, QED 0.75
Compound (SMILES): O=C(Oc1ccc(Oc2ccccc2)cc1)N1CCN2CCC1CC2
InChIKey: QAUSYNLQLSUQSO-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 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 3.76, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): O=C(NCc1ccc2c(cnn2-c2ccc(F)cc2)c1)C1CCCCC1
InChIKey: QBNPYPZHAGFXGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4.36, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)c1cccnc1
InChIKey: MQPUTFKKYGPCBB-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 334.38, ALogP 1.82, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3c(F)cccc3F)c21
InChIKey: NDZBWSARFURQOO-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.88, ALogP 4.29, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): O=C(Oc1ccc(-c2ccccn2)cc1)N1CCN2CCC1CC2
InChIKey: WZGDWVWFTZAOFG-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(Oc1ccc(-c2cccnc2)cc1)N1CCN2CCC1CC2
InChIKey: WXLWZHOKCOKCSK-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cc1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br
InChIKey: PVGRYELUCCPKOT-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 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.23, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCc1cccc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12
InChIKey: UKDHSIYUBSOPCS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 433.56, ALogP 3.03, HBA 7, HBD 0, PSA 65.71, QED 0.63
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIKey: COLWWQZRZLWNLJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.45, ALogP 2.57, HBA 7, HBD 0, PSA 71.7, QED 0.69
Compound (SMILES): O=C(CCCc1cccs1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: PJQZUYRLSTYAAU-INIZCTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 553.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.42, ALogP 3.24, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C1N=C(Nc2cccc(Cl)c2Cl)S/C1=C\C=C\c1ccco1
InChIKey: DXGAWSVYXFIDIV-HVJVFFGMSA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 365.24, ALogP 5.23, HBA 4, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2cccc(Cl)c2)=NC1=O
InChIKey: QZVKWPAHBBJEBY-VHDJGTGISA-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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.86, ALogP 5.37, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)N(C)Cc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZMTBBWOKUQUMRJ-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.48, ALogP 4.84, HBA 3, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(Cl)cc2)c1
InChIKey: KTKJQWUBDBEZQM-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 383.92, ALogP 5.51, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)/C=C/c1cnc2ccccc2c1
InChIKey: XROFVTPRFZVYMN-CMDGGOBGSA-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 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 239.32, ALogP 3.86, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1
InChIKey: XEFAKHLQYOJTSO-SJORKVTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.46, ALogP 2.76, HBA 5, HBD 1, PSA 86.25, QED 0.68
Compound (SMILES): COc1cc(C(C)C)c2c(=O)oc(-c3cccnc3N3CCC(C(=O)O)CC3)nc2c1
InChIKey: LAOUGIDYOMHMCF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 423.47, ALogP 3.68, HBA 7, HBD 1, PSA 105.76, QED 0.66
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2ccc(C)c(C)c2)=NC1=O
InChIKey: GBYGLZPVJFPIGF-FLJQVKMMSA-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 348.47, ALogP 5.33, HBA 3, HBD 1, PSA 41.46, QED 0.76
Compound (SMILES): O=C1N=C(Nc2cccc(O)c2)S/C1=C\c1cccs1
InChIKey: WHFDBPPIYLHAHF-WQLSENKSSA-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 302.38, ALogP 3.54, HBA 5, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): COc1cccc(CSc2nnc(Cc3csc(Nc4cccc(Cl)c4)n3)o2)c1
InChIKey: SNRVRVYFVJRCQM-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.97, ALogP 5.81, HBA 8, HBD 1, PSA 73.07, QED 0.34
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: JLSQZICREOKKAN-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 337.38, ALogP 3.12, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(C1CC1c1ccc(N2CCOCC2)nc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SUCUNCCEKWWUHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 27780 nM (pChEMBL 4.559999942779541)
Descriptors: MW 366.51, ALogP 3.81, HBA 4, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIKey: CFVLTHWWHSQOCF-OLZOCXBDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.41, ALogP 3.28, HBA 5, HBD 2, PSA 84.14, QED 0.49
Compound (SMILES): O=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: BNDODEIOIJJVAR-LPMVOBIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2897 nM (pChEMBL 5.539999961853027)
Descriptors: MW 419.5, ALogP 1.88, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): O=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: FSLBQBSAMSNNCR-LPMVOBIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 419.5, ALogP 1.88, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): CCCN(C(=O)Cc1ccccc1OC)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: NTIDDHDYECNRFW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 397.5, ALogP 4.21, HBA 6, HBD 0, PSA 64.55, QED 0.57
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UEHILKCNLIKLEV-LXABABOZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by microplate reader
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1075.25
Compound (SMILES): CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)c1ccccc1
InChIKey: USIQBZCKWWHMJB-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 316.36, ALogP 5.09, HBA 3, HBD 0, PSA 39.44, QED 0.39
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1(F)F)Cc1cc(F)c(F)cc1F
InChIKey: BPYBIFFHCOQDPW-OJRHAOMCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.39, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.53
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CCCC4)CC3)oc(=O)c12
InChIKey: KKDHJXDWTVNXPT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.54, ALogP 3.89, HBA 7, HBD 0, PSA 71.7, QED 0.6
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)c2ccccc2F)o1
InChIKey: ZRNGVNKTHOGIBS-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 328.37, ALogP 4.16, HBA 5, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccco2)cc1
InChIKey: GMVRHXSZVVFAHD-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 407.45, ALogP 4.22, HBA 8, HBD 2, PSA 101.38, QED 0.28
Compound (SMILES): N[C@H]1Cn2c(nc3ccccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: OUCFPSOEIIVRIL-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 317.31, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: SLIQHNSLSSDALW-NEPJUHHUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.37, ALogP 2.42, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: KUDFNAMEWORXOZ-UWALROLSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells by competitive binding assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1967.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNCc3ccncc3)CC2)cc1
InChIKey: VUVYNZSKGLHGTE-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 388.49, ALogP 1.01, HBA 5, HBD 1, PSA 82.61, QED 0.8