lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(c2ccc(O)cc2F)c2c[nH]c3nccc(c23)-c2ccccc21
InChIKey: CYAFXCZGJGHRJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.36, ALogP 3.91, HBA 3, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: LKECANFHBMMEAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 355.4, ALogP 4.07, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIKey: MHTJEUOFLVQMCL-NJHPPEEMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): CC(=C\c1ccccc1)/C(C)=N/O
InChIKey: RPCAQDVUXPFSNA-CDKJVOIVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 175.23, ALogP 2.94, HBA 2, HBD 1, PSA 32.59, QED 0.42
Compound (SMILES): COc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: IJQSFAYWVZPICY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 334.46, ALogP 4.19, HBA 3, HBD 0, PSA 17.4, QED 0.71
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccccc2)C1
InChIKey: IWEWIZBBORJKBV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as reduction of histamine-induced intracellular calcium spike at phase 2 treated 20 to 30 seconds after histamine challenge
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 308.4, ALogP 4.01, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1
InChIKey: AVZFSLTZULXZCC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.43, ALogP 4.32, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccc(F)cc2)C1
InChIKey: ZICYHDBHDOKGNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.39, ALogP 4.15, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccc(C(F)(F)F)cc2)C1
InChIKey: JVPBPESGJIUWIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.4, ALogP 5.03, HBA 2, HBD 0, PSA 8.17, QED 0.58
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: VQZQDXOWAXSZKI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 1009.25 nM (pChEMBL 6)
Descriptors: MW 494.64, ALogP 4.68, HBA 7, HBD 1, PSA 82.08, QED 0.56
Compound (SMILES): Cc1cccc(OCCc2cc(=O)oc3cc(O)ccc23)n1
InChIKey: IMMLBFMULZMZKS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.31, ALogP 2.82, HBA 5, HBD 1, PSA 72.56, QED 0.75
Compound (SMILES): Cc1cccc(SCc2c(F)c(=O)oc3cc(O)ccc23)n1
InChIKey: RQRXXGGHFHNKDM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 317.34, ALogP 3.63, HBA 5, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): Cc1cccc(SCc2c(Cl)c(=O)oc3cc(O)ccc23)n1
InChIKey: LGVQVMQXMHWBKN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.8, ALogP 4.15, HBA 5, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): O=c1oc2cc(O)ccc2c(C(F)(F)F)c1CSc1ccccn1
InChIKey: PLZKAFGORXTHTA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 353.32, ALogP 4.2, HBA 5, HBD 1, PSA 63.33, QED 0.56
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(F)c1
InChIKey: DUZFRLZTNIIHKJ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to Alpha2C adrenoceptor receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 2.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccc(F)c1
InChIKey: FYGREZKTJIXWIH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to Alpha2C adrenoceptor receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.37, ALogP 2.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCC(CC)NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N
InChIKey: FJZHHGONPBLSBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.36, ALogP 5.83, HBA 4, HBD 1, PSA 70.71, QED 0.5
Compound (SMILES): N#CCc1c(C(=O)NC2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MSBPILCKUDQJMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 453.37, ALogP 5.97, HBA 4, HBD 1, PSA 70.71, QED 0.52
Compound (SMILES): N#CCc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KBSBQWJUWFMCBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 454.36, ALogP 5.04, HBA 5, HBD 1, PSA 73.95, QED 0.59
Compound (SMILES): N#CCc1c(C(=O)NN2CCOCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SPUWBWJYUKCTKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 456.33, ALogP 3.89, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: WLSZRWKNFJAKEI-FKIGELJASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 537.15, ALogP 4.64, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(N)(=O)=O)c2cccc(Cl)c2)C1
InChIKey: LHMKYOPUANARSY-KTIWRFAQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 558.19, ALogP 3.08, HBA 5, HBD 5, PSA 136.79, QED 0.25
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)N(C)C)c2cccc(Cl)c2)C1
InChIKey: MJWUGORTTNQXSE-DOBADDLBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 550.19, ALogP 4.56, HBA 4, HBD 4, PSA 96.94, QED 0.3
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccccc3)CC2)cn1
InChIKey: HINKMWDUWUDTBD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 365.44, ALogP 3.03, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccccc3C)CC2)cn1
InChIKey: FEZPTHLPTMCLCG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 379.46, ALogP 3.34, HBA 7, HBD 0, PSA 65.3, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccc(F)cc3C)CC2)cn1
InChIKey: TXUAASRHJQYVLZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 397.45, ALogP 3.47, HBA 7, HBD 0, PSA 65.3, QED 0.66
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3cccc(F)c3C)CC2)cn1
InChIKey: KZDSDTSFANKUON-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.45, ALogP 3.47, HBA 7, HBD 0, PSA 65.3, QED 0.66
Compound (SMILES): O=C(NCCC1CCOCC1)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: TUNPYFWVLHTHGE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.39, ALogP 3.85, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(NCCN1CCCC1)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: GPUBGWRFNJRFNS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.38, ALogP 3.13, HBA 3, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): COCCNC(=O)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: WYLAQDAPXYKYBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.3, ALogP 2.68, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CS(=O)(=O)CCNC(=O)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1
InChIKey: IPXQZYGCUZSQDO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.36, ALogP 2.08, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCCC(=O)NO)cc2)cc1
InChIKey: AJPODVJJWNQXJU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to stromelysin-1 catalytic domain
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.35, ALogP 3.28, HBA 4, HBD 2, PSA 82.35, QED 0.47
Compound (SMILES): COc1ccc(/C=C(C)/C(C)=N/O)cc1
InChIKey: AHJNMNSNBVWKDQ-PEGOPYGQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 205.26, ALogP 2.95, HBA 3, HBD 1, PSA 41.82, QED 0.47
Compound (SMILES): CC(=C\c1cccc(C)c1)/C(C)=N/O
InChIKey: NRWUQTDDZGRQAT-HATNNVTISA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 189.26, ALogP 3.25, HBA 2, HBD 1, PSA 32.59, QED 0.43
Compound (SMILES): CC(/C=C/c1ccc(Cl)cc1)=N\O
InChIKey: YOUBYEFJHQOASU-NQPRBDNZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 195.65, ALogP 3.2, HBA 2, HBD 1, PSA 32.59, QED 0.44
Compound (SMILES): O/N=C\C=C\c1ccc(Cl)cc1
InChIKey: KBWYAIBGBKNUCN-LFCMRJNSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 181.62, ALogP 2.81, HBA 2, HBD 1, PSA 32.59, QED 0.42
Compound (SMILES): CC(/C=N/O)=C\c1ccc(Cl)cc1
InChIKey: BIRMMOKEXDRBDP-ULBORTECSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 195.65, ALogP 3.2, HBA 2, HBD 1, PSA 32.59, QED 0.44
Compound (SMILES): CC(/C=C/c1ccccc1)=N\O
InChIKey: OGVPVEBIPIJKEJ-MFDVASPDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 161.2, ALogP 2.55, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): CC(/C=C/c1cccc(Cl)c1)=N\O
InChIKey: VVMWYPSTSXTRDL-DOQHAEMYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 195.65, ALogP 3.2, HBA 2, HBD 1, PSA 32.59, QED 0.44
Compound (SMILES): COc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1
InChIKey: PWXLJFASAVPIDI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 338.43, ALogP 4.02, HBA 3, HBD 0, PSA 17.4, QED 0.71
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccccc2)C1
InChIKey: VGJCKVYMMJXTIH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.41, ALogP 4.89, HBA 2, HBD 0, PSA 8.17, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: JGJNEIOIBJGSFV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 320.44, ALogP 3.88, HBA 3, HBD 0, PSA 17.4, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of NMDA receptor (unknown origin) at 100 mV
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(Nc2ccccc2)N1CCCCCN
InChIKey: DYMATWOMJDBJTD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 9162.2 nM (pChEMBL 5.039999961853027)
Descriptors: MW 380.49, ALogP 3.84, HBA 6, HBD 2, PSA 79.95, QED 0.54
Compound (SMILES): Fc1cccc(CNC23OC4C5C6CC(C7C6C4C72)C53)c1
InChIKey: BKYSPAJPVPEZOE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 2.4, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1cccc(CCNC23OC4C5C6CC(C7C6C4C72)C53)c1
InChIKey: CWYDYWFZPBTTIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.37, ALogP 2.44, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCCn1cnc(C[C@H](OCCN)C(=O)O)c1
InChIKey: JAMWMFGAEKLEEJ-JTQLQIEISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 241.29, ALogP 0.26, HBA 5, HBD 2, PSA 90.37, QED 0.68
Compound (SMILES): NCCO[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O
InChIKey: LVCATUGNENEDGZ-ZDUSSCGKSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 275.31, ALogP 0.84, HBA 5, HBD 2, PSA 90.37, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-n2cnc(C[C@H](OCCN)C(=O)O)c2)cc1
InChIKey: JVLMBIHTJZKJHM-INIZCTEOSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 331.42, ALogP 2.14, HBA 5, HBD 2, PSA 90.37, QED 0.81
Compound (SMILES): N#CCc1c(C(=O)NC2CCCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SPPMUIFLVYBDMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 467.4, ALogP 6.36, HBA 4, HBD 1, PSA 70.71, QED 0.44
Compound (SMILES): N#CCc1c(C(=O)NN2CCCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WIQGPWFZPISYFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 468.39, ALogP 5.43, HBA 5, HBD 1, PSA 73.95, QED 0.54
Compound (SMILES): N#CCc1c(C(=O)NCCN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KHAAKYNGKAYXSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.42, ALogP 5.13, HBA 5, HBD 1, PSA 73.95, QED 0.51
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1
InChIKey: SBKRIYBFNQIWLK-RUCARUNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.4, ALogP 6.22, HBA 4, HBD 1, PSA 70.71, QED 0.48
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)NC)c2cccc(Cl)c2)C1
InChIKey: KXQVLZNOBJEAOL-FKIGELJASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 536.16, ALogP 4.22, HBA 4, HBD 5, PSA 105.73, QED 0.27
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(N)=O)c2cccc(Cl)c2)C1
InChIKey: XXQKRNVVWCJOMV-RWCIVJTCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 522.13, ALogP 3.96, HBA 4, HBD 5, PSA 119.72, QED 0.28
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(C)(=O)=O)c2cccc(Cl)c2)C1
InChIKey: HNBRZLZXNNPMLA-NRRYGQPISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 557.2, ALogP 3.84, HBA 5, HBD 4, PSA 110.77, QED 0.29
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3cc(F)cc(F)c3C)CC2)cn1
InChIKey: CGNRUWDZGYKKEN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 415.44, ALogP 3.61, HBA 7, HBD 0, PSA 65.3, QED 0.63
Compound (SMILES): COCc1nnc(N2CCC(Oc3ccccc3C)CC2)n1-c1ccc(OC)nc1
InChIKey: HXIRLHUUEPTFOL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 409.49, ALogP 3.17, HBA 8, HBD 0, PSA 74.53, QED 0.59
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccccc3)C2)cn1
InChIKey: WVFYHTPKCKLCDM-QGZVFWFLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.41, ALogP 2.64, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccccc3C)C2)cn1
InChIKey: XHLKHNZUBYHMGL-QGZVFWFLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 365.44, ALogP 2.95, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccc(F)cc3C)C2)cn1
InChIKey: WUWFMAPHIGQASK-QGZVFWFLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 383.43, ALogP 3.08, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: STHZPFZGYCPNOJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.26, ALogP 3.42, HBA 3, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(O)(c2ccccc2)CC1
InChIKey: RNNHPTGHIKGYKZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.29, ALogP 4.19, HBA 2, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: MBPSUORTTVDJJX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 447.28, ALogP 5.98, HBA 2, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Cc2ccccn2)CC1
InChIKey: RNBTVWOSGQJODH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.3, ALogP 4.55, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: JMCAOUXDMAGBDO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.31, ALogP 4.27, HBA 2, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): COc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2
InChIKey: BXJDVRUNVNNBQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 426.48, ALogP 4.75, HBA 6, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: ISLJGWSVOJRVPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 426.48, ALogP 4.75, HBA 6, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): NCCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2
InChIKey: CHGSOUHQHRGRSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 455.52, ALogP 4.08, HBA 7, HBD 3, PSA 117.42, QED 0.39
Compound (SMILES): CN(C)CCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2
InChIKey: OPYRDOPPYYVFRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.57, ALogP 4.68, HBA 7, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C/C=N/O)cc1
InChIKey: VVXNJNRNJLPFCT-GMHKHPCXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 190.25, ALogP 2.23, HBA 3, HBD 1, PSA 35.83, QED 0.45
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N\O
InChIKey: ZBIJFOJLVHXYIY-NQPRBDNZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as [45]Ca2+ influx by microbeta plate count
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 205.21, ALogP 2.28, HBA 4, HBD 1, PSA 51.05, QED 0.46
Compound (SMILES): Oc1ccccc1C1=NNC(c2ccccc2O)C1
InChIKey: INFGLUYMRONKHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 254.29, ALogP 2.54, HBA 4, HBD 3, PSA 64.85, QED 0.77
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=NN2)cc1
InChIKey: RMOCLYAXEFWGCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 254.29, ALogP 2.54, HBA 4, HBD 3, PSA 64.85, QED 0.77
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(Nc2ccccc2)N1CCCCCNC(=O)OC(C)(C)C
InChIKey: BIOCZOLYBIUAMN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 2269.86 nM (pChEMBL 5.639999866485596)
Descriptors: MW 480.61, ALogP 5.4, HBA 7, HBD 2, PSA 92.26, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCN1C(Nc2ccccc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIKey: OLOBWROGPOMSIZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 1199.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 555.72, ALogP 6.54, HBA 6, HBD 3, PSA 95.06, QED 0.23
Compound (SMILES): NCCCCCN1C(Nc2ccccc2)=Nc2ccccc2C1CC(=O)NCc1ccccc1
InChIKey: LOBBMJWQUWSUHA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 4539.42 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.61, ALogP 4.98, HBA 5, HBD 3, PSA 82.75, QED 0.38
Compound (SMILES): NCCO[C@@H](Cc1cn(CCC2CCCCC2)cn1)C(=O)O
InChIKey: VAABNDTVXFVLFU-HNNXBMFYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 309.41, ALogP 1.82, HBA 5, HBD 2, PSA 90.37, QED 0.73
Compound (SMILES): CCCCn1cnc(CC(OCCN)C(=O)O)c1
InChIKey: OKKIGEKMWNYVMZ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 255.32, ALogP 0.65, HBA 5, HBD 2, PSA 90.37, QED 0.68
Compound (SMILES): Cc1ccccc1-n1cnc(CC(OCCN)C(=O)O)c1
InChIKey: WUAXKGSLSYPFBN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 289.34, ALogP 1.15, HBA 5, HBD 2, PSA 90.37, QED 0.8
Compound (SMILES): C[C@H](CN)O[C@@H](Cc1cn(-c2ccccn2)cn1)C(=O)O
InChIKey: QOJWERXDJOWTNM-PWSUYJOCSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 290.32, ALogP 0.63, HBA 6, HBD 2, PSA 103.26, QED 0.77
Compound (SMILES): C[C@H](CN)O[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O
InChIKey: MAWYISWEMHTKMO-RISCZKNCSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 289.34, ALogP 1.23, HBA 5, HBD 2, PSA 90.37, QED 0.8
Compound (SMILES): CCCn1cnc(CC(OCCNC)C(=O)O)c1
InChIKey: ZVHHWSNDCRFPAT-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 255.32, ALogP 0.52, HBA 5, HBD 2, PSA 76.38, QED 0.63
Compound (SMILES): CCCn1cnc(C[C@@H](OCCN)C(=O)O)c1
InChIKey: JAMWMFGAEKLEEJ-SNVBAGLBSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 241.29, ALogP 0.26, HBA 5, HBD 2, PSA 90.37, QED 0.68
Compound (SMILES): N#CCc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PMJATBMXBOJZTA-LUQKVYGDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.38, ALogP 5.83, HBA 4, HBD 1, PSA 70.71, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)CC1
InChIKey: TYIHQYRRPIXBNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 532.45, ALogP 4.07, HBA 6, HBD 1, PSA 108.09, QED 0.52
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N
InChIKey: KOUWKYSGUIWOCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.42, ALogP 5.43, HBA 6, HBD 1, PSA 97.01, QED 0.31
Compound (SMILES): COC(=O)C(NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(C)C
InChIKey: QBLNWIRPBUTGHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 485.37, ALogP 4.84, HBA 6, HBD 1, PSA 97.01, QED 0.48
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1
InChIKey: HPVVKNNRNANXAZ-JUFIIOIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 547.18, ALogP 4.81, HBA 4, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): CCCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: YYHKUVHOQVCOGJ-JUFIIOIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 549.2, ALogP 5.2, HBA 4, HBD 4, PSA 93.7, QED 0.25
Compound (SMILES): CCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: NKSWZMBNAZQJQX-DOBADDLBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 535.17, ALogP 4.81, HBA 4, HBD 4, PSA 93.7, QED 0.29
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: ZDUOYBOFMKORCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.47, ALogP 6.42, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1
InChIKey: JMGDUUQAXVYNKR-QGZVFWFLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.46, ALogP 2.78, HBA 8, HBD 0, PSA 74.53, QED 0.61
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
InChIKey: PEQYLPNRGBWXGI-QGZVFWFLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 413.45, ALogP 2.92, HBA 8, HBD 0, PSA 74.53, QED 0.59
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3cc(F)cc(F)c3C)C2)n1-c1ccc(OC)nc1
InChIKey: IGNSUDMIGORDMP-MRXNPFEDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.44, ALogP 3.06, HBA 8, HBD 0, PSA 74.53, QED 0.57
Compound (SMILES): COCc1nnc(N2CC[C@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1
InChIKey: JMGDUUQAXVYNKR-KRWDZBQOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.46, ALogP 2.78, HBA 8, HBD 0, PSA 74.53, QED 0.61
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccccc3)C2)cn1
InChIKey: KAOZZDOSJCXQAS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase assay
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.38, ALogP 2.25, HBA 7, HBD 0, PSA 65.3, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: WARHZMCNVITGFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.41, ALogP 3.61, HBA 6, HBD 2, PSA 93.96, QED 0.66
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: HAGVHIKZYFOZND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in HEK293 cells by DELFIA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.42, ALogP 3.95, HBA 6, HBD 2, PSA 93.96, QED 0.54
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Nc2ncccn2)CC1
InChIKey: CRPSOYYGNXWQNM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 380.28, ALogP 3.57, HBA 4, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccccc2)CC1
InChIKey: GNYKLFXXXBPLNY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 379.29, ALogP 4.75, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1
InChIKey: UZEPPAOAIDTLTK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.26, ALogP 3.54, HBA 4, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: AYIKOADVZBGFIE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 445.34, ALogP 4.28, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LDEUDOBKFLOILD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.36, ALogP 3.79, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2
InChIKey: NJQFZVQZUYTJOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 497.6, ALogP 5.07, HBA 7, HBD 2, PSA 94.64, QED 0.31
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(OCCO)ccc1CC2
InChIKey: WOUUMNAKFPPZLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.5, ALogP 4.11, HBA 7, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): CC(C)CCCOc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2
InChIKey: HJOFUUWVBOPLQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 496.61, ALogP 6.56, HBA 6, HBD 2, PSA 91.4, QED 0.26
Compound (SMILES): NC(=O)COc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2
InChIKey: RZGXHDKUVXDZIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 469.5, ALogP 3.61, HBA 7, HBD 3, PSA 134.49, QED 0.38
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccccc1O
InChIKey: RXJPNIIDZGBSLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.4, ALogP 4.09, HBA 4, HBD 2, PSA 73.13, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1
InChIKey: YTIZNQVDYYEKID-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.4, ALogP 4.09, HBA 4, HBD 2, PSA 73.13, QED 0.74
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccccc1O
InChIKey: RUKFYWVMNDCGBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.45, ALogP 3.64, HBA 5, HBD 2, PSA 90.2, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1
InChIKey: OCMIHTWLNUIYFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.45, ALogP 3.64, HBA 5, HBD 2, PSA 90.2, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3O)CC2c2ccccc2O)cc1
InChIKey: CWJNPCVTRABPHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 408.48, ALogP 3.95, HBA 5, HBD 2, PSA 90.2, QED 0.68
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(NCCCCCN)N1c1ccccc1
InChIKey: VNGLVTUPRZYERU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 1840.77 nM (pChEMBL 5.739999771118164)
Descriptors: MW 380.49, ALogP 3.52, HBA 6, HBD 2, PSA 79.95, QED 0.54
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(NCCCCCNC(=O)OC(C)(C)C)N1c1ccccc1
InChIKey: BCKICSSPDNUGHL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human T-type calcium channel alpha1G in HEK293 cells
Measurement: IC50 = 2018.37 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.61, ALogP 5.08, HBA 7, HBD 2, PSA 92.26, QED 0.38
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3ccccc3)nn2)C1
InChIKey: HTERZDRXYCFQHS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 268.36, ALogP 2.28, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CCN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: TYLMLPKAERVPKY-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]585539 from alpha7 nAChR in rat brain
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 294.4, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.87