lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1Br)C(=O)O
InChIKey: YLPDHFGNERHHRW-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1022.61
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1I)C(=O)O
InChIKey: LAGVRAZEDKCRJC-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1069.61
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: AKNMIGDAWDDWDJ-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 988.71, ALogP -0.23, HBA 22, HBD 10, PSA 444.07, QED 0.02
Compound (SMILES): COc1ccccc1C(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)O
InChIKey: YFDUBKBWVNCNMG-QENOOWRWSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 973.74, ALogP -0.13, HBA 21, HBD 10, PSA 410.16, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1cccc(Cl)c1)C(=O)O
InChIKey: HTRDUODDJVWELE-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 978.16, ALogP 0.52, HBA 20, HBD 10, PSA 400.93, QED 0.03
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(CC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIKey: PWJRHDWZFQSMEK-DVXAHSAASA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) by Lineweaver-Burk plot analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1012.6
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)c1ccc(Cl)cc1Cl
InChIKey: WMOMHIPTIIOMJF-HSJNEKGZSA-N
Target: 1,4-dihydroxy-2-naphthoyl-CoA synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNP5
Assay: Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupled-assay in presence of Escherichia coli MenE
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 996.6, ALogP 1.63, HBA 20, HBD 9, PSA 380.7, QED 0.04
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(Cl)cc1Cl
InChIKey: LNTUICABIFIINZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1
InChIKey: LVRZPSIXICEYCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.4, ALogP 3.91, HBA 5, HBD 0, PSA 47.26, QED 0.57
Compound (SMILES): Cc1ccccc1-c1c(=O)ncn2nc(Sc3ccccc3)ccc12
InChIKey: PLQBEXUPQCNORS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 345.43, ALogP 4.22, HBA 5, HBD 0, PSA 47.26, QED 0.56
Compound (SMILES): COc1ccccc1-c1c(=O)ncn2nc(Sc3ccccc3)ccc12
InChIKey: QDEUPOJLZLICQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.43, ALogP 3.92, HBA 6, HBD 0, PSA 56.49, QED 0.55
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1C(F)(F)F
InChIKey: RKPHLWYHKVXHAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.4, ALogP 4.93, HBA 5, HBD 0, PSA 47.26, QED 0.49
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1Cl
InChIKey: VWMWTZJDARCZMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 365.85, ALogP 4.56, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccc(F)cc1
InChIKey: PTSBLEVOZNXZRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.39, ALogP 4.05, HBA 5, HBD 0, PSA 47.26, QED 0.56
Compound (SMILES): Br.c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1
InChIKey: DMQUPWZLZNRYFF-QPNALZDCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.44, ALogP 4.1, HBA 5, HBD 0, PSA 43.07, QED 0.56
Compound (SMILES): Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: LYILKDDTRUIVIP-LTRPLHCISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.42, ALogP 3.06, HBA 6, HBD 0, PSA 56.48, QED 0.67
Compound (SMILES): Br.OCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: VLVQVWAXLWYNNK-CMBBICFISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.38, ALogP 2.49, HBA 5, HBD 1, PSA 50.41, QED 0.8
Compound (SMILES): Br.N=c1nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: PDCVKSZRUGWGAA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 253.33, ALogP 3.08, HBA 4, HBD 1, PSA 41.67, QED 0.75
Compound (SMILES): Br.CCCCC/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: LNFLCAMTXWIKSP-RZLHGTIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.47, ALogP 4.69, HBA 4, HBD 0, PSA 30.18, QED 0.61
Compound (SMILES): Br.c1ccc(-c2n/c(=N\C3CCCCC3)sn2-c2ccccc2)cc1
InChIKey: RVZTWVXFVJCTTE-ANVLNOONSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.48, ALogP 4.83, HBA 4, HBD 0, PSA 30.18, QED 0.67
Compound (SMILES): Br.COc1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1
InChIKey: CFVOPWGIKHDKDB-FKWCIMQXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.47, ALogP 4.11, HBA 6, HBD 0, PSA 52.3, QED 0.53
Compound (SMILES): Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc(OC)cc2)s1
InChIKey: RAGPENVDAKLJHX-RZLHGTIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.45, ALogP 3.07, HBA 7, HBD 0, PSA 65.71, QED 0.63
Compound (SMILES): Br.O=[N+]([O-])c1ccc(-n2s/c(=N/Cc3cccnc3)nc2-c2ccccc2)cc1
InChIKey: AXFYHHRYVPZMFC-QPNALZDCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.44, ALogP 4, HBA 7, HBD 0, PSA 86.21, QED 0.38
Compound (SMILES): Br.CCOC(=O)C/N=c1\nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: KXLBHGJEGMJIEG-LTRPLHCISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 2.97, HBA 8, HBD 0, PSA 99.62, QED 0.37
Compound (SMILES): Br.COc1ccc(-n2s/c(=N/CCO)nc2-c2ccccc2)cc1
InChIKey: XZEZGDVMKUWWEA-ZAGWXBKKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 327.41, ALogP 2.5, HBA 6, HBD 1, PSA 59.64, QED 0.78
Compound (SMILES): Br.COc1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1
InChIKey: XWAJCTSXRMIGMM-FKWCIMQXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.47, ALogP 4.11, HBA 6, HBD 0, PSA 52.3, QED 0.53
Compound (SMILES): Br.COc1ccc(-c2n/c(=N\CCO)sn2-c2ccccc2)cc1
InChIKey: SIKWIPYQLSPQKH-ZAGWXBKKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.41, ALogP 2.5, HBA 6, HBD 1, PSA 59.64, QED 0.78
Compound (SMILES): Br.CCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1
InChIKey: RZJQEHUFLGJUJB-RZLHGTIFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.45, ALogP 3.07, HBA 7, HBD 0, PSA 65.71, QED 0.63
Compound (SMILES): Br.CCCCC/N=c1\nc(-c2ccc(OC)cc2)n(-c2ccccc2)s1
InChIKey: VENIWILHBBDHRF-ANVLNOONSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.49, ALogP 4.7, HBA 5, HBD 0, PSA 39.41, QED 0.58
Compound (SMILES): Br.COc1ccc(-c2n/c(=N\c3ccccc3)sn2-c2ccccc2)cc1
InChIKey: LXBOJEIRSAJLOF-QUABFQRHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.45, ALogP 4.84, HBA 5, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): Br.FC(F)(F)c1ccc(-c2n/c(=N\Cc3cccnc3)sn2-c2ccccc2)cc1
InChIKey: XTEPACXOTHJVLW-ZFUDNRMFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.44, ALogP 5.12, HBA 5, HBD 0, PSA 43.07, QED 0.47
Compound (SMILES): C[C@H]1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1
InChIKey: NITXIOJXVVTKIJ-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-estradiol from human full length recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 473.59, ALogP 5.93, HBA 6, HBD 2, PSA 70, QED 0.33
Compound (SMILES): C[C@H](COc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)N1CCCC1
InChIKey: UQRWUYACRDDBAE-GOSISDBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-estradiol from human full length recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 473.59, ALogP 6.07, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: KBUGMQNMRSQRTJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 298.41, ALogP 1.59, HBA 4, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN(CCCOc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: NRTBPVDAJSCSRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 370.47, ALogP 1.38, HBA 6, HBD 1, PSA 98.93, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCN2CCOCC2)cc1
InChIKey: WZPPGAGAZOALBJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.38, ALogP 0.44, HBA 5, HBD 1, PSA 81.86, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCN2CCCC2)cc1
InChIKey: YLYLACPJBIYCIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 298.41, ALogP 1.59, HBA 4, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCN2CCCCC2)cc1
InChIKey: ULOYRTLPVVJEDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 312.44, ALogP 1.98, HBA 4, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(CCCCOc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: ZRSOJDORRLZWLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 384.5, ALogP 1.77, HBA 6, HBD 1, PSA 98.93, QED 0.51
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1
InChIKey: SKZXYXDUKFAKKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.46, ALogP 1.56, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1
InChIKey: WQLJPBOPKZHAAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 88600 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.48, ALogP 2.67, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1
InChIKey: PUZZOUXFKOEKOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.53, ALogP 2.48, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1
InChIKey: IZIMDMMKTKXDMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.37, ALogP 3.98, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCN2CCCC2)cc1
InChIKey: VNDJNTDOXJSQLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells after 45 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.47, ALogP 3.69, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: VPGOIJNNBINLTQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.49, ALogP 1.95, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: IJEPZAMOGHEOQY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 3.06, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: IQVVIQBOHYGJJG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 409.55, ALogP 2.87, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: MUAFLZMNQWZFGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 472.39, ALogP 4.37, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: KAXHDAWOICTJEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 471.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(CCOc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)CC1
InChIKey: VJSHAKMNOPYPNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 475.57, ALogP 2.85, HBA 7, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: BTZSFZZGLMFUGU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 369.49, ALogP 1.95, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: MWZLKHOASINUHC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 403.5, ALogP 3.06, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: IRUWIVOYJKKKRQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.55, ALogP 2.87, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: RDFFJRALHWYQNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.39, ALogP 4.37, HBA 5, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(OCCCN2CCCC2)cc1
InChIKey: PVYFWOMSMRCCRR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 471.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: JACKXAFKSPMKCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 383.51, ALogP 2.34, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: FACGEBLWZYLRML-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 417.53, ALogP 3.45, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CC[C@H](NC(=O)c3ccccc3)C1)C2
InChIKey: HBKRWXFJDGMODH-ZBZISHEGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.48, ALogP 2.64, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CC[C@@H](NC(=O)c3ccccc3C)C1)C2
InChIKey: PAINGJCKTPURNG-WYEIJNPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.51, ALogP 2.95, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CC[C@@H](NC(=O)c3ccccc3)C1)C2
InChIKey: HBKRWXFJDGMODH-WYEIJNPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.48, ALogP 2.64, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CCOC(=O)N1C2CCC1CC(N1CC(NC(=O)c3ccccc3)C1)C2
InChIKey: PONLHOVKRPUIGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.45, ALogP 2.25, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H](NCCNC(=O)c1ccccc1)C2
InChIKey: UPSHGSHERZLKSV-BJWYYQGGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.44, ALogP 2.16, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1)C2
InChIKey: UPSHGSHERZLKSV-OSYLJGHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.44, ALogP 2.16, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1)C2
InChIKey: OFWZRYQFLJCCNG-PHZGNYQRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.77, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): C=CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1)C2
InChIKey: QQDBNBNBUXKNRZ-NNZMDNLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.45, ALogP 2.32, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CC(C)C(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1)C2
InChIKey: GGCQCSRMRGZTDQ-NNZMDNLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 343.47, ALogP 2.18, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(NCCN[C@@H]1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1)c1ccccc1
InChIKey: KNQAOXSMGBVUIQ-DKUWSORSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 3.34, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1C)C2
InChIKey: OCSJAVGFFONJLV-OSYLJGHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.47, ALogP 2.47, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1Cl)C2
InChIKey: VCYUAQHMXBLPAZ-QKDCVEJESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.89, ALogP 2.81, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1cccc(Cl)c1)C2
InChIKey: MHPSIUBJBHDLOA-OSYLJGHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.89, ALogP 2.81, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1cccc(OC)c1)C2
InChIKey: BGDCDNMUAYHSIA-OSYLJGHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 375.47, ALogP 2.17, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1cc(F)cc(F)c1)C2
InChIKey: LVJSDXZHGILYGI-OSYLJGHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.42, ALogP 2.44, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccc(F)cc1)C2
InChIKey: UWIJJKQVHZAEEP-OSYLJGHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.43, ALogP 2.3, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccc(F)c(F)c1)C2
InChIKey: CTNFAGQKYUQNFA-QKDCVEJESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 381.42, ALogP 2.44, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)C1CCCCC1)C2
InChIKey: JWOSDQLOLCQNIM-OSYLJGHBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.49, ALogP 2.42, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)N1[C@H](C)CCC[C@@H]1C)C2
InChIKey: WJZPRHGNRRYURO-PECIQYQJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.53, ALogP 2.7, HBA 4, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): O=C1Nc2ccc(F)cc2C12CC(c1ccc(Br)cc1)=NN2
InChIKey: MQXIUZLBNOJAGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.19, ALogP 3.13, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): Cc1ccc(C2=NNC3(C2)C(=O)Nc2ccc(F)cc23)cc1
InChIKey: GSXNAWDOLGYTOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.32, ALogP 2.68, HBA 3, HBD 2, PSA 53.49, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2cc(O)ccc12
InChIKey: RYZUIEUNYFWFGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(O)cccc12
InChIKey: VEFWZCRRVABLLY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2ccc(O)c(F)c12
InChIKey: LGSXECSRHMDECG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.74, ALogP 6, HBA 2, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2ccc(C(=O)O)cc12
InChIKey: BVWCVAXEGJKRLD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 408.76, ALogP 5.85, HBA 2, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2ccc(O)cc2c1
InChIKey: ICCDWUQTIAEHSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.75, ALogP 5.86, HBA 2, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): Nc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIKey: SNCPMZFTUZCFRP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.77, ALogP 5.74, HBA 2, HBD 3, PSA 67.15, QED 0.5
Compound (SMILES): CNc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIKey: CZQULMYUWJSUAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.8, ALogP 6.2, HBA 2, HBD 3, PSA 53.16, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2ccc(NCc3ccccc3)cc12
InChIKey: LFJKWYZEGORGJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.89, ALogP 7.77, HBA 2, HBD 3, PSA 53.16, QED 0.28
Compound (SMILES): Nc1cc2c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cccc2cc1Cl
InChIKey: BHVBHLFPJJPDNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.21, ALogP 6.39, HBA 2, HBD 3, PSA 67.15, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIKey: CBPPRVIVJIRBCI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.81, ALogP 6.11, HBA 2, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIKey: WKJIKPBZHFHDBH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.86, ALogP 5.53, HBA 3, HBD 3, PSA 87.3, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIKey: ZCGDVVBZZYKINE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 443.83, ALogP 4.8, HBA 3, HBD 3, PSA 101.29, QED 0.54
Compound (SMILES): NS(=O)(=O)Cc1ccccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RXIQXHCBHUYPPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 407.8, ALogP 3.79, HBA 3, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VNQAXWUSXCXFFL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOluc9aeq cells assessed as inhibition of capsaicin-stimulated response by aequorin and CRE-lucifearase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.77, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ODNRLPHKNBBCKK-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 397.49, ALogP 3.91, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCC(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ACKBCTLAXFJWPZ-LBZQVFOQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 410.52, ALogP 5.04, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: IRUJTELKGAIRCF-IRJFHVNHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 1, PSA 59.37, QED 0.78
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(C#N)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: ITEOHYCIFGQEBA-RUCARUNLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.55, ALogP 3.2, HBA 5, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: WXOFSOBWUSNIIJ-SAABIXHNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 433.54, ALogP 3.33, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCC(Oc3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: KXXWXEBOCLSFEB-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 412.5, ALogP 4.63, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: TWTKUCSHDGYPHU-IRJFHVNHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.57, ALogP 3.32, HBA 4, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: IQAAMALQRNVNHH-XGAFWQRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 441.54, ALogP 4.52, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F
InChIKey: JTCQWBUUHDIJSE-SHTZXODSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 452.35, ALogP 4.74, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: DIRKDNYXNPECEK-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 398.38, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: MEEYWSYFAMXWHM-WKILWMFISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 434.43, ALogP 3.61, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: MXIKBLWWYRRRQW-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 412.41, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl
InChIKey: GPPJWWMREQHLQT-BHQIMSFRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QNTHRQYZEIGUHC-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 427.42, ALogP 4.38, HBA 3, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): CCN(CC)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: CLYLEOXSUSFWBW-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 455.47, ALogP 5.12, HBA 3, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): NC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: PYTQKUTVNQGNKV-SHTZXODSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 399.37, ALogP 3.73, HBA 3, HBD 2, PSA 61.6, QED 0.79
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccccc3)CC2)CC1
InChIKey: JLNHYHADCFCEMM-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.53, ALogP 3.03, HBA 3, HBD 1, PSA 38.82, QED 0.88
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccccc3Cl)CC2)CC1
InChIKey: XDNZBXLKJAIAEY-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 392.98, ALogP 3.68, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: YSBQONTVTTYPQN-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.98, ALogP 3.68, HBA 3, HBD 1, PSA 38.82, QED 0.83