lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2)C1CC1
InChIKey: KNMYOOZOPHRKCN-JOCHJYFZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.53, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CCCCC[C@H](O)C/C=C/[C@@H]1C[C@@H](O)[C@H]2C/C(=C/CCCC(=O)O)C[C@H]21
InChIKey: NXPHXOSLGZKIRE-FMRUQUKBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): CCNC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: NOXXWORJBNFRNY-OAQYLSRUSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.53, ALogP 4.65, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: GXQAETSBOHYOSV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 322.41, ALogP 4.99, HBA 4, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: AUIXCKPTMHYMPU-QZNHQXDQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.56, ALogP 5.28, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C(NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2)C1CC1
InChIKey: KPFJHULHRUZNEM-QZNHQXDQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.54, ALogP 5.03, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): Nc1cccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-IFMALSPDSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: QQVLWSVTWRIXTG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 25.29 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.64, ALogP 6.17, HBA 6, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1C(=O)NO)Nc1ccccc1
InChIKey: WRXIPQCKJYKVSR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.45, ALogP 3.72, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: LMJKQNPYWFKZAW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 569.08, ALogP 6.83, HBA 6, HBD 2, PSA 81.08, QED 0.23
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)n1
InChIKey: VLKYUZYMXSVULD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 66.52 nM (pChEMBL 7.179999828338623)
Descriptors: MW 536.66, ALogP 5.94, HBA 8, HBD 2, PSA 89.79, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/NCCN2CCOCC2)cc1
InChIKey: CKRMCTMVMJCVBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.48, ALogP -0.13, HBA 6, HBD 4, PSA 109.05, QED 0.19
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3cccc(O)c3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: SEJGMQWKNKIHGF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 19.77 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.64, ALogP 5.88, HBA 7, HBD 3, PSA 101.31, QED 0.24
Compound (SMILES): Nc1ccccc1SC[C@@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-UGKGYDQZSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Nc1ccccc1SC[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-KNQAVFIVSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: IBJBNKMQFSLSHP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 93.57 nM (pChEMBL 7.03000020980835)
Descriptors: MW 535.63, ALogP 5.57, HBA 7, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: WNXGFXISCVUWCA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 579.63, ALogP 6.08, HBA 8, HBD 2, PSA 124.22, QED 0.14
Compound (SMILES): Nc1cccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-IRLDBZIGSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: PDWYEQOPNALZBW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 20.09 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.6, ALogP 5.77, HBA 7, HBD 2, PSA 94.22, QED 0.28
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3O)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: CUWFUIFODKWOSV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 550.64, ALogP 5.88, HBA 7, HBD 3, PSA 101.31, QED 0.24
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIKey: WGTIVECTUKJFEB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 29.37 nM (pChEMBL 7.53000020980835)
Descriptors: MW 472.61, ALogP 5.74, HBA 6, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): Nc1cccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-UNMCSNQZSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50  35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: JHTAVPGZAPVPGG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 541.07, ALogP 7.19, HBA 6, HBD 2, PSA 64.01, QED 0.23
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: NFNGJIUIEGWWCL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 579.63, ALogP 6.08, HBA 8, HBD 2, PSA 124.22, QED 0.14
Compound (SMILES): Nc1ccccc1SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-SIKLNZKXSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: NEQSWPCDHDQINX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.52, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)cc1
InChIKey: NGAQPFXZVYCIOP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 548.66, ALogP 6.48, HBA 6, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIKey: FZPWOPXFPOAFLM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 17.67 nM (pChEMBL 7.75)
Descriptors: MW 548.66, ALogP 6.48, HBA 6, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): CC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: NRYQPXBVXFULBN-TUNNFDKTSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.5, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: RXOWHRKOGQFYBW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 15 mM glucose
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 379.51, ALogP 3.78, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): O=C(c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: XCTXIPQIYWWWTJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 14.22 nM (pChEMBL 7.849999904632568)
Descriptors: MW 551.62, ALogP 6.45, HBA 8, HBD 2, PSA 107.15, QED 0.14
Compound (SMILES): Nc1cccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-RBBKRZOGSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: KOBUIYZJBAMBFA-TUNNFDKTSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.53, ALogP 5.03, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIKey: LQEOPHGPHCWOAC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 33.92 nM (pChEMBL 7.46999979019165)
Descriptors: MW 472.61, ALogP 5.74, HBA 6, HBD 2, PSA 64.01, QED 0.36
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: SPGQTSFBVUOAFP-QZNHQXDQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.56, ALogP 5.42, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BDKWTFFBJKKPEK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 569.08, ALogP 6.83, HBA 6, HBD 2, PSA 81.08, QED 0.23
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIKey: WPMLSGGBESQETR-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus (HIV) protease
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 579.72, ALogP 5.08, HBA 6, HBD 3, PSA 139.03, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: UMRUUWFGLGNQLI-QFIPXVFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.55, ALogP 4.67, HBA 5, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VPQCNGWOFGWYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.37, ALogP 2.75, HBA 4, HBD 4, PSA 96.58, QED 0.12
Compound (SMILES): Nc1ccccc1SC[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-DENIHFKCSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)c1
InChIKey: YLXJVLPPXCTXSA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 12.47 nM (pChEMBL 7.900000095367432)
Descriptors: MW 548.66, ALogP 6.48, HBA 6, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): O=C(c1ccc(N2CCN(C3CCCC3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: XNGJGVJVIOZPEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 498.65, ALogP 6.28, HBA 6, HBD 2, PSA 64.01, QED 0.32
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: QYZVZGPAIPNEDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-17beta-estradiol from ERbeta
Measurement: IC50 = 9.07 nM (pChEMBL 8.039999961853027)
Descriptors: MW 569.08, ALogP 6.83, HBA 6, HBD 2, PSA 81.08, QED 0.23
Compound (SMILES): c1ccc2c(c1)SCc1c-2[nH]c2ccccc12
InChIKey: ZGOOPZVQMLHPFM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 237.33, ALogP 4.44, HBA 1, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@@H](O)C1)c1ccccc1
InChIKey: HWEZMDZRYSNGGK-YLJYHZDGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 450.37, ALogP 2.99, HBA 4, HBD 2, PSA 72.88, QED 0.68
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: HNSUAUCSVGHXKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.54, ALogP 4.92, HBA 2, HBD 2, PSA 61.96, QED 0.46
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: RSQSXYQWUKFWHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.62, ALogP 6.09, HBA 2, HBD 2, PSA 61.96, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NATXSWCETFONRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.48, ALogP 1.03, HBA 7, HBD 5, PSA 168.15, QED 0.14
Compound (SMILES): O=S(=O)(NCCCc1c(-c2cc3ccccc3o2)[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: QCRBXWBUEHPHSF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.63, ALogP 7.16, HBA 3, HBD 2, PSA 75.1, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: YVDCZDVBLOBEGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 535.63, ALogP 6.35, HBA 4, HBD 3, PSA 104.2, QED 0.21
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: SWVFJCJLDYRSES-WIYYLYMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined
Measurement: EC50 = 41.42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.39, ALogP 3.33, HBA 4, HBD 1, PSA 64.09, QED 0.68
Compound (SMILES): CC(C)c1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: XIQQZRCWOSRXEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.56, ALogP 5.48, HBA 2, HBD 2, PSA 61.96, QED 0.42
Compound (SMILES): CC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1
InChIKey: KUTRNQZRJBENDY-ZQYJZOSASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV-vis spectrometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.59, ALogP 7.62, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: UXBUYQULNOSYKV-PMERELPUSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibitory concentration against pepsin
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 578.73, ALogP 5.8, HBA 5, HBD 2, PSA 113.01, QED 0.25
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: MKKVICQMAQSORB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 349.43, ALogP 4.9, HBA 5, HBD 0, PSA 68.88, QED 0.38
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WIWFZAFGANEVLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.53, ALogP 4.67, HBA 3, HBD 2, PSA 71.19, QED 0.46
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2c[nH]c3ccccc23)cc1
InChIKey: IWUZBEMTCWTZBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 384.55, ALogP 4.81, HBA 2, HBD 2, PSA 61.96, QED 0.49
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(C)c3)[nH]c3ccccc23)cc1
InChIKey: VFHPBVRCUAQAEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.64, ALogP 6.4, HBA 2, HBD 2, PSA 61.96, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)c2ccc(S(=O)(=O)NCCc3c(-c4cc5ccccc5o4)[nH]c4ccccc34)cc2)cc1
InChIKey: SRDNQARQUQYPMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 565.65, ALogP 6.36, HBA 5, HBD 3, PSA 113.43, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2ccccc2F)cc1
InChIKey: KQBPCTUKTLMUPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.41, ALogP 2.2, HBA 4, HBD 4, PSA 96.58, QED 0.3
Compound (SMILES): CN(C)CC/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SGYDCWZOMUMRHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.43, ALogP 0.59, HBA 4, HBD 3, PSA 87.79, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNCCN2CCNCC2)cc1
InChIKey: ACGLVUUHVAFLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.55, ALogP -0.84, HBA 6, HBD 5, PSA 111.85, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnco1
InChIKey: JPZIIIRVMJASPM-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.5, ALogP 6.29, HBA 4, HBD 0, PSA 55.99, QED 0.2
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N(C)[C@H](CN1CC[C@@H](O)C1)c1ccccc1
InChIKey: PXPJOAVITOEIEW-UYAOXDASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.5, ALogP 1.69, HBA 5, HBD 2, PSA 82.11, QED 0.69
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cnc4ccccc4c3)[nH]c3ccccc23)cc1
InChIKey: KOLCYOVBVGKSOC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.66, ALogP 6.64, HBA 3, HBD 2, PSA 74.85, QED 0.21
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: XVAJXVDVOFTPGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 363.46, ALogP 5.29, HBA 5, HBD 0, PSA 68.88, QED 0.34
Compound (SMILES): CN1CCN(N/N=C(\S)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: QKVUHVQNWTZFSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 372.52, ALogP -0.58, HBA 6, HBD 4, PSA 103.06, QED 0.23
Compound (SMILES): CCCCc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: ZIORSNPJGIWSFP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.59, ALogP 5.7, HBA 2, HBD 2, PSA 61.96, QED 0.36
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: QPPGBQZMRXYHGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 476.64, ALogP 6.1, HBA 3, HBD 2, PSA 71.19, QED 0.26
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)n(C)c3ccccc23)cc1
InChIKey: TZHCRXDVSUNXQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.66, ALogP 6.85, HBA 4, HBD 1, PSA 64.24, QED 0.21
Compound (SMILES): CC(C)Cc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: RICADIWRCNZABV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.59, ALogP 5.55, HBA 2, HBD 2, PSA 61.96, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: HQZDZQUKZOMFPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NAGWGZLQLARBPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.64, ALogP 6.83, HBA 3, HBD 2, PSA 75.1, QED 0.21
Compound (SMILES): CN(CCO)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: PIQRJIRBRUZQQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 517.61, ALogP 4.17, HBA 5, HBD 3, PSA 115.64, QED 0.27
Compound (SMILES): NCC(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1.[Cl-].[Na+]
InChIKey: YNPWMQYFONUOQN-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 316.41, ALogP -1.17, HBA 5, HBD 4, PSA 127.31, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: YCHUPXVBZHHWIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.53, ALogP 5.41, HBA 3, HBD 2, PSA 75.1, QED 0.38
Compound (SMILES): CN(C(=O)CNC(=O)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: DQFWYJXDMRJLRG-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined
Measurement: EC50 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 365.48, ALogP 2.71, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: AJLYDILJAAYXLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.48, ALogP 4.36, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): Cc1ccccc1-c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: WQLJXSFBPQWKGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.51, ALogP 4.66, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: KBABTVTZUXZWHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.59, ALogP 5.65, HBA 2, HBD 2, PSA 61.96, QED 0.41
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: NSWBJPTXKZWEHU-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined
Measurement: EC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 434.37, ALogP 4.02, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: BYQFWIOGPFHXFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in african green monkey COS7 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)OC)ccc23)cc1
InChIKey: VFGXUKOXRHUKCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 428.55, ALogP 4.21, HBA 4, HBD 2, PSA 88.26, QED 0.37
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NIXVPRZGLWPRBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.66, ALogP 7.22, HBA 3, HBD 2, PSA 75.1, QED 0.19
Compound (SMILES): O=Cc1ccc(-c2cccnc2)o1
InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 173.17, ALogP 2.15, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): CC(O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: DMJYWUDBYVJYJG-TZHYSIJRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 349.47, ALogP 5.18, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(CO)c3)ccc2o1
InChIKey: UDITUAWGQZPNSI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.45, ALogP 4.62, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(N(C)C)cc3)ccc2o1
InChIKey: ZQCABOOXQFMEIL-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 376.5, ALogP 4.76, HBA 4, HBD 0, PSA 36.69, QED 0.58
Compound (SMILES): Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1F
InChIKey: LSJFPFPCUYVELQ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 365.45, ALogP 5.14, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: TZIDXYRBHBHFBV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat thoracic aorta (Alpha-1D adrenoceptor)
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.66, ALogP 3.59, HBA 9, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): O=C1c2ccccc2CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: QTBRJSBDQGWTQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): O=C1c2ccccc2CCCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: ZGDALBOHMZZJLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.5, ALogP 4.78, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): c1ccc(CN2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: WEWQIJGSOWZYLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.42, ALogP 2.64, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cccc(F)c3)ccc2o1
InChIKey: OKOPCYYMBGBJLQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): Cc1ccc(-c2cccnc2)nc1
InChIKey: GKRQVVOAAXTIGR-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 170.22, ALogP 2.45, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): COc1cccc2c1CCC(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: AEUPQCCDJKDASR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIKey: WEDWUMJCHQDOEH-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: XIEPNNMDKPLLAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 321.46, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: RSDAEFPWFADGBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 323.44, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: WLZJELZXDHZVLY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat thoracic aorta (Alpha-1D adrenoceptor)
Measurement: Kd = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 435.58, ALogP 2.42, HBA 9, HBD 1, PSA 93.81, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: JLOHHEBPRUDIKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human recombinant H3 receptor expressed in HEK293T cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): c1ccc(CC2CCN(CC3Cc4ccccc4C3)CC2)cc1
InChIKey: YMEBJHPCSQTYQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 305.47, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: FVMIAKGRUAFNMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 319.49, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C1CC(CN2CCN(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: KPYUOWNNFWAQHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.43, ALogP 2.84, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)oc2ccccc12
InChIKey: STRZBWNLFZFMED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(Cl)cc3)ccc2o1
InChIKey: NCMDQOIHFGGPGZ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 33.45, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: RTRADBQSZJIRMT-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.54, ALogP 2.6, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): c1cnc(-c2cccnc2)nc1
InChIKey: DYEAIDZAOQKZJM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 157.18, ALogP 1.54, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): c1cncc(-c2cncnc2)c1
InChIKey: KQMVCAXWHXEDPU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 157.18, ALogP 1.54, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): c1cncc(-c2cccnc2)c1
InChIKey: OFDVABAUFQJWEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCC(=O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: CELAAZUTSNRGKM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.49, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): O=C1CC(CN2CCC(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: SVALPNADURCFPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 335.45, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCN(Cc2ccccc2)CC1
InChIKey: XBLBQWNQIGPMRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 334.46, ALogP 3.25, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(Cc3ccccc3)CC1)CC2
InChIKey: UHUACPOSAQLXOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(CC2CCN(CC3CCCc4ccccc4C3)CC2)cc1
InChIKey: BPMOOEDLDRJAKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.52, ALogP 5.14, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1cccc2c1CC(CN1CCC(Cc3ccccc3)CC1)CC2
InChIKey: PGALYKJJGGBYSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77