lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: UVEBQTYMBLRRDA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.86, ALogP 7.3, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: DQODOHWZJJQGIB-XQNSMLJCSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.43, ALogP 4.73, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): CCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1O
InChIKey: KZFUZNAVDUQPHI-ODLFYWEKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 427.55, ALogP 4.62, HBA 6, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1ccccc1
InChIKey: GLRHIFIUOXQKIX-CJLVFECKSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.41, ALogP 4.72, HBA 2, HBD 0, PSA 15.6, QED 0.47
Compound (SMILES): COc1ccccc1/C=N/N(Cc1ccccc1)Cc1ccccc1
InChIKey: IFHZOHHJDDHCDQ-XQNSMLJCSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 4.73, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): COc1cc(OC2CCN(Cc3cccnc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: PVXXVXNZUNXPMQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 570.69, ALogP 5.2, HBA 7, HBD 0, PSA 84.44, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)o1
InChIKey: OEXOCZKKOBAWIX-DEDYPNTBSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 4.22, HBA 5, HBD 0, PSA 71.88, QED 0.37
Compound (SMILES): COc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: WMKGYIRAEWTLDN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 533.44, ALogP 6.65, HBA 5, HBD 1, PSA 51.16, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Oc3ccccc3)c1)cn2C1CCCC1
InChIKey: OWDYYQABYMVBBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: SNRMXQQMSCCTPD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1C
InChIKey: IMXJHAMVFYJETE-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 344.39, ALogP 2.46, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1ccccn1
InChIKey: IPXKRUCFNUYSKI-PXLXIMEGSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 4.12, HBA 3, HBD 0, PSA 28.49, QED 0.51
Compound (SMILES): COc1cc(OC2CCNCC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: FSDMSJGUBSBDQM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.55, ALogP 3.59, HBA 6, HBD 1, PSA 80.34, QED 0.73
Compound (SMILES): O=C(NC1=NC2CCc3cc(Cl)ccc3C2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
InChIKey: QYZWBNDZBMMCMT-YTFADCBGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.06, ALogP 4.44, HBA 4, HBD 2, PSA 87.63, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCC1N=C(NC(=O)[C@H]3CC[C@H](CNS(=O)(=O)c4ccccc4)CC3)CC21
InChIKey: JITQXERYAISVPC-YPBCEPMSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.65, ALogP 3.8, HBA 5, HBD 2, PSA 96.86, QED 0.64
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3CN3CCCC3)sc2c1
InChIKey: IYEPCCAQQAXNKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.01, ALogP 5.18, HBA 5, HBD 2, PSA 74.33, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3CN(C)C)sc2c1
InChIKey: SOGUXRRGKRATRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.97, ALogP 4.65, HBA 5, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(N)sc3n2)c(C)c1
InChIKey: YMQQJSXBCNUNFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 312.4, ALogP 3.45, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1O
InChIKey: XBTDIGWGOZVBHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 386.46, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)cc2)c1)C(F)(F)F
InChIKey: ZHUQKYBEVUVRAV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from HDL donor particles to LDL acceptor particles
Measurement: IC50 = 29998.53 nM (pChEMBL 4.519999980926514)
Descriptors: MW 521.4, ALogP 6.78, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): O=C(O)C1CCCN(CCC=C2c3ccccc3CCc3ccccc32)C1
InChIKey: RXWDEUWOJGGNHU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 361.49, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CCCc1c(COc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)CC)c1O
InChIKey: XQQMHJHLASHLPT-NDENLUEZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.57, ALogP 5.01, HBA 6, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): CCCc1c(OC)cccc1OCc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: NGMCPCONSKMCCA-UNOMPAQXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 399.54, ALogP 4.72, HBA 5, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): CCCc1c(O)cccc1OCc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: REMPOZYKQCXDDL-WQRHYEAKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 385.51, ALogP 4.41, HBA 5, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): COc1cc(OC2CCN(Cc3ccncc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: MBMFZPKGMUGQHS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 556.66, ALogP 4.9, HBA 7, HBD 0, PSA 84.44, QED 0.41
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(O)C1
InChIKey: UJWXPHLWGVGIBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 386.45, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(C)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIKey: VFRKPLBPVJGXRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 439.58, ALogP 6.64, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MDRQBBNTQCZOBR-AUSIDOKSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 549.53, ALogP 3.73, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3CO)sc2c1
InChIKey: BZYZDQJLCCLWKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.9, ALogP 4.08, HBA 5, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): CCCOc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JGULPENQLDMDPJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 561.49, ALogP 7.43, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: VAXOQASMRPWLQF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.44, ALogP 3.64, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIKey: ADZFNVIOXMBWIU-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.44, ALogP 3.64, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2ccc(CO)cc2)C(=O)N1Cc1ccc(CO)cc1
InChIKey: YSNCNINOHAXGEF-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 498.66, ALogP 3.66, HBA 5, HBD 4, PSA 104.47, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIKey: QEFITTUAKPOZPK-KRXBUXKQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.39
Compound (SMILES): Nc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: OIJCKALHPUHDSY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.43, ALogP 6.23, HBA 5, HBD 2, PSA 67.95, QED 0.25
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: MYSJNRWPLKEUQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.45, ALogP 5.23, HBA 5, HBD 1, PSA 65.96, QED 0.54
Compound (SMILES): c1ccc(Oc2ccc(Nc3ncnc4ccccc34)cc2)cc1
InChIKey: RJOICMFRJBMONF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase at 5 uM ATP
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 313.36, ALogP 5.17, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1O
InChIKey: VADIXBSNCPAXIY-ODLFYWEKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of cathepsin D.
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 427.55, ALogP 4.62, HBA 6, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): CC1(CCN)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: CXCOPHKFCPOFFH-UTKZUKDTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 380.48, ALogP 3.29, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): COc1cc(OC2CCN([C@@H]3CCCc4c3ccc[n+]4[O-])CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: XMCRJVIWAZBDSM-SSEXGKCCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat oxytocin receptor (OT-R)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 630.72, ALogP 5.15, HBA 7, HBD 0, PSA 98.49, QED 0.27
Compound (SMILES): Cc1csc(-c2nc(-c3ccc(Cl)cc3)no2)c1Cl
InChIKey: AXIBHDBKDNZSDT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.19, ALogP 5.08, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIKey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 227.22, ALogP -1.53, HBA 7, HBD 3, PSA 110.6, QED 0.56
Compound (SMILES): COC(=O)Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: JCEMJGZVZXKQDD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.4, ALogP 1.56, HBA 6, HBD 0, PSA 101.06, QED 0.57
Compound (SMILES): Oc1nc(-c2ccccc2)sc1CCc1ccccc1
InChIKey: JFQUDFDAPZHRJK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.38, ALogP 4.3, HBA 3, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CCc1sc(-c2ccccc2)nc1O
InChIKey: GANZRYZOGSWXLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 205.28, ALogP 3.08, HBA 3, HBD 1, PSA 33.12, QED 0.82
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OCCCN(C)C)cc2)cc1
InChIKey: QQXHFAXELLQPPS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 517.58, ALogP 4.15, HBA 8, HBD 1, PSA 86.69, QED 0.32
Compound (SMILES): CC1(N)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: WVAXSPFXHVXZHT-BEFAXECRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 352.43, ALogP 2.65, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(C(F)(F)C(F)(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: JQHFWEQCSKGWMR-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 567.9, ALogP 8.28, HBA 3, HBD 1, PSA 32.7, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)NCC(=O)NCCC(=O)NCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GNPMALBMVZPTBZ-NSVGVSJJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1639.85
Compound (SMILES): CNC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1
InChIKey: KLCHTKOUSMEYSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck protein tyrosine kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.46, ALogP 4.23, HBA 4, HBD 3, PSA 83.12, QED 0.65
Compound (SMILES): O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)CC2CCCC2)c(F)c1
InChIKey: URIRATDDHUCKET-NYMACZPPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 605.63, ALogP 4.43, HBA 4, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F)C(C)C
InChIKey: AMZZGYSKKBGEAC-NLALRGLNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 694.72, ALogP 4.25, HBA 6, HBD 4, PSA 154.14, QED 0.2
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C
InChIKey: IUZHSMGDOMNJSI-FIXSFTCYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 633.13, ALogP 3.77, HBA 6, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(O)cc1
InChIKey: JLYJMHQUIUPIOV-KYJUHHDHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.73, ALogP 5.1, HBA 6, HBD 3, PSA 107.97, QED 0.21
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(N(C)C)cc1
InChIKey: MQCXCVXRRAKLPR-ACHIHNKUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 600.8, ALogP 5.46, HBA 6, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): CC(C)[C@H](O)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: NTZNXYKQIFHOSQ-ITAOHFDISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 625.62, ALogP 2.66, HBA 6, HBD 4, PSA 145.27, QED 0.24
Compound (SMILES): O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)C(O)C2CC2)c(F)c1
InChIKey: VOFNIBVMZSSUAO-LPVRSWLLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.57, ALogP 2.62, HBA 5, HBD 4, PSA 136.04, QED 0.28
Compound (SMILES): O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)C2CCCCC2)c(F)c1
InChIKey: RYUJTJZNSCYAOB-NABNVEFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 635.65, ALogP 3.79, HBA 5, HBD 4, PSA 136.04, QED 0.26
Compound (SMILES): CCC(CC)C(O)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: MHECPOSZQTZJMS-FVIMNRCRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 623.64, ALogP 3.64, HBA 5, HBD 4, PSA 136.04, QED 0.24
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccccc1
InChIKey: BRNNVTNSNUZGHW-KYJUHHDHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 557.74, ALogP 5.39, HBA 5, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccco1
InChIKey: HNLWVKWKZHYCFP-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.7, ALogP 4.99, HBA 6, HBD 2, PSA 100.88, QED 0.24
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2cccnc12
InChIKey: KLGRUNSKORTTKE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.36, ALogP 2.35, HBA 7, HBD 1, PSA 97.97, QED 0.58
Compound (SMILES): Clc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1Cl
InChIKey: WYIKNXFZEOYPJD-ZVHZXABRSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35575
Assay: Compound was evaluated for inhibition of Glucose-6-Phosphatase from Triton X-100 disrupted pig liver microsomes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.3, ALogP 6.03, HBA 2, HBD 0, PSA 15.6, QED 0.38
Compound (SMILES): CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: WSFHOWFAVMCVBX-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 678.84, ALogP 3.85, HBA 10, HBD 4, PSA 154.21, QED 0.05
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc12
InChIKey: FHUFPSCNOIGXPM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.37, ALogP 4.34, HBA 5, HBD 1, PSA 68.01, QED 0.56
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c2ccc(Cl)cc12
InChIKey: AXNXAQSAOLDTLD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 357.82, ALogP 3.97, HBA 5, HBD 1, PSA 68.01, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)ccc3s2)c2ccc(Cl)cc12
InChIKey: KBZBWIAKRNYGGT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against aldose reductase isolated from human placenta
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 375.81, ALogP 4.11, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): COC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC.[Br-].[Br-]
InChIKey: LWSQILNPTWMAHA-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine cardiac M2-receptors
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 580.81, ALogP 5.08, HBA 4, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: CSTCQSUDEYSHGI-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 566.7, ALogP 5.09, HBA 5, HBD 2, PSA 82.47, QED 0.28
Compound (SMILES): Cc1sc(-c2ccccc2)nc1O
InChIKey: GEBCXCJPRRWDBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 191.25, ALogP 2.82, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): Nc1nc(N)c2c(CNc3ccccc3)c[nH]c2n1
InChIKey: UMOSRKWZUFNHKM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 254.3, ALogP 1.73, HBA 5, HBD 4, PSA 105.64, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: KCFBVRUUXGRDFO-KCQAQPDRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration evaluated against NS3/4A protease.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.4, ALogP 1.04, HBA 5, HBD 4, PSA 132.8, QED 0.4
Compound (SMILES): CC(C)[C@H](O)C(=O)N1C[C@H](OC2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: OFAOMLKVABQNBU-SPTRTZJMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 617.64, ALogP 2.8, HBA 6, HBD 4, PSA 145.27, QED 0.25
Compound (SMILES): CC(C)[C@H](O)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: WLARVDDEFGASBQ-NABNVEFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 653.67, ALogP 3.1, HBA 6, HBD 4, PSA 145.27, QED 0.16
Compound (SMILES): CC(C)[C@H](O)C(=O)N1C[C@H](OCc2ccccc2Cl)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: PHGCPAJICAUKGM-IUGKGNRASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 660.06, ALogP 3.32, HBA 6, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): CC(C)[C@H](O)C(=O)N1C[C@H](OCc2ccc(Br)cc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: UZCNJZNWUNZTNY-ITAOHFDISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 704.51, ALogP 3.43, HBA 6, HBD 4, PSA 145.27, QED 0.22
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(Br)cc1
InChIKey: HCVKFRCXTOIGDM-KYJUHHDHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 636.63, ALogP 6.16, HBA 5, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1cccc(Cl)c1
InChIKey: TTXYCQNBIYJCPN-KYJUHHDHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 592.18, ALogP 6.05, HBA 5, HBD 2, PSA 87.74, QED 0.2
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CCCc1ccccc1
InChIKey: MNFBAYCPPKGRMJ-ACHIHNKUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channels in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 585.79, ALogP 5.83, HBA 5, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIKey: FAENVHGTAJQMHB-XMMPIXPASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 545.49, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: PXJYHBGLVOUKAU-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin was measured by its ability to cleave the synthetic substrate S-2238(D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.59, ALogP 1.8, HBA 4, HBD 3, PSA 130.88, QED 0.32
Compound (SMILES): O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: RVERDNBQXIQXID-OAQYLSRUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccnc2)c1)C(F)(F)F
InChIKey: VHCBZHMVEXOBNI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.4, ALogP 6.04, HBA 5, HBD 1, PSA 54.82, QED 0.34
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): COc1cc(OC2CCN(C3CCc4c3ccc[n+]4[O-])CC2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: BPKAODVGZHYQQN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for cloned human oxytocin receptor (OT-R)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 616.69, ALogP 4.76, HBA 7, HBD 0, PSA 98.49, QED 0.29
Compound (SMILES): NCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: ORNVPHMRSBGEQV-NDEPHWFRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 513.69, ALogP 4.48, HBA 3, HBD 4, PSA 103.25, QED 0.3
Compound (SMILES): O=C(O)C[C@@]1(O)c2cc(F)ccc2O[C@@H]2CCCC[C@@H]21
InChIKey: AODSNVZOTTUMTE-NVBFEUDRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.3, ALogP 2.44, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)cc1
InChIKey: RCWLWRDNZZXMJM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 632.71, ALogP 3.86, HBA 11, HBD 1, PSA 108.39, QED 0.23
Compound (SMILES): Cc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1C
InChIKey: NACXMBPTPBZQHY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.38, ALogP 4.37, HBA 4, HBD 0, PSA 51.56, QED 0.55
Compound (SMILES): NCCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O
InChIKey: RKPBQBYHWRMMNA-JWQCQUIFSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.68, ALogP 3.88, HBA 4, HBD 2, PSA 95.74, QED 0.42
Compound (SMILES): CC(O)c1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: SKNUELOYQKBUOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.51, ALogP 5.64, HBA 6, HBD 2, PSA 86.19, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Br)n2C1CCCC1
InChIKey: XPDAMMJGEHXXPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.35, ALogP 6.35, HBA 5, HBD 1, PSA 65.96, QED 0.39
Compound (SMILES): CC(C)(C)[C@@H](CC(=O)NC1CCCCC1)C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DKGUABRGUNATNU-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against recombinant HIV-1 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 551.73, ALogP 4.5, HBA 5, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): NCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XSTKTMFJIRQIMS-AREMUKBSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human sst2 receptor expressed in CHO-K1 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 3.7, HBA 3, HBD 4, PSA 103.25, QED 0.37
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1cc(I)c(O)c(I)c1
InChIKey: VQRBWOJFVGDULM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 532.16, ALogP 5.34, HBA 3, HBD 1, PSA 38.05, QED 0.45
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1cc(C)c(O)c(I)c1
InChIKey: URIKMAIRUXNCSO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.29, ALogP 5.05, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): CCC[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: QVONKCBUMIKHBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)s2)CC1
InChIKey: XNTSPXZSNQJDTP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.53, ALogP 3.2, HBA 5, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1cccc(Cl)c1
InChIKey: LKBPUDKMARKKOS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 313.81, ALogP 2.36, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)c1ccc(Cl)cc1
InChIKey: KPLRRQVOEFASNC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 327.84, ALogP 2.75, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCc3ccc(F)cc3)sc2c1
InChIKey: LJQQMEVSLQVGJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.94, ALogP 5.97, HBA 4, HBD 3, PSA 83.12, QED 0.34
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1C(=O)CN(c2ccccc2)C1=O
InChIKey: IBEGBFCTASGHKK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 330.37, ALogP 2.15, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)cc1
InChIKey: JLYOTGQSNHLLQR-JOCHJYFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NQXVELVXYLJZFV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.23, ALogP 2.61, HBA 4, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): COc1ccc(NCc2c[nH]c3nc(N)nc(N)c23)cc1
InChIKey: GZLYKTPRCWBDRJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 284.32, ALogP 1.74, HBA 6, HBD 4, PSA 114.87, QED 0.58
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: TWPHREBKJNHZKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.36, ALogP 2.61, HBA 4, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(C(F)(F)F)cc1
InChIKey: KCIUDVUIVIJPER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]Nalpha-methylhistamine binding to H3 receptor in guinea-pig brain membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.36, ALogP 2.73, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2c(Cl)ccc(Cl)c2O1
InChIKey: NKBWXLGKSPNWIC-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CCCN1CCCC2c3cccc(O)c3CCC21
InChIKey: ANYSYRVXKLTFPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested in vivo for binding affinity against D2 receptor using nonradiolabeled 5,6-di-n-Pr-ADTN
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-IEZKXTBUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Compound was tested for inhibition of CCL3 binding to chemokine receptor-1; inactive at a concentration of 32 uM
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): CCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O
InChIKey: AOMZPFAVDABIAO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of Arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 512.64, ALogP 7.36, HBA 7, HBD 2, PSA 98.36, QED 0.16
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(I)c(O)c1I
InChIKey: VNAIDXJADKGNQX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I][Ile5]-AII binding to bovine adrenal cortex membrane Angiotensin II receptor type 1
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 532.16, ALogP 5.34, HBA 3, HBD 1, PSA 38.05, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O
InChIKey: AWLDXQIAINFOQK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of Arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.7, ALogP 8.14, HBA 7, HBD 2, PSA 98.36, QED 0.13
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: FTXBJOGTWVLCFV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human heart chymase in vitro.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 360.35, ALogP 1.54, HBA 5, HBD 1, PSA 112.06, QED 0.83
Compound (SMILES): O=C(N1CCC(CCN2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: BXSCQQSXYILOPY-RDGATRHJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.57, ALogP 4.42, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): CN(C)CCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: JRTMAXYLOBYIGG-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against human muscarinic acetylcholine receptor M3 in transfected CHO cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 394.51, ALogP 3.5, HBA 3, HBD 1, PSA 43.78, QED 0.8