lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCN1CCC(C2CCN(C)CC2)CC1.Cl.Cl
InChIKey: MMGPTGGGKSOPOA-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 364.66, ALogP 6.35, HBA 2, HBD 0, PSA 6.48, QED 0.35
Compound (SMILES): Cc1nc(CNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIKey: ZDVALHDIGMGSHZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards Opioid receptor mu 1 by displacing [3H]DAGO radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 494.55, ALogP -0.14, HBA 8, HBD 7, PSA 196.45, QED 0.2
Compound (SMILES): Cl.Cl.c1cc(OCCN2CCSCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: FUQZBWIJXIKWNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.59, ALogP 3.7, HBA 9, HBD 0, PSA 76.75, QED 0.41
Compound (SMILES): Cl.Cl.c1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: NWFUALMAJPZLQX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 250.34, ALogP 3.36, HBA 2, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cl.Cl.Fc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: CWVGLTYEARRNLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: MXLJUEZGDWPRHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 7.03 nM (pChEMBL 8.149999618530273)
Descriptors: MW 681.71, ALogP 10.14, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: DYRRIBRZIGXKAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 695.73, ALogP 10.53, HBA 5, HBD 2, PSA 76.14, QED 0.12
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: HWVGMKKHHXCEGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 709.76, ALogP 10.92, HBA 5, HBD 2, PSA 76.14, QED 0.11
Compound (SMILES): Cl.Cl.Oc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: PIMOICSETZXOCN-DRJPZDRJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 205.26, ALogP 0.44, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@@H]3N)c2c1.Cl.Cl.Cl
InChIKey: XNYQOVKNFZOLTN-IOSQRWRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.93, ALogP 5.44, HBA 4, HBD 2, PSA 63.83, QED 0.62
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCNC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: GDGKKOJKGNZLPN-DLEJXUKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.94, ALogP 4.44, HBA 4, HBD 4, PSA 99.71, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\N=C(N)N)C(Sc1nc3ccccc3s1)C2.Cl.Cl
InChIKey: ANFJLRAXBRIGNB-DQKALADDSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 413.53, ALogP 3.01, HBA 7, HBD 2, PSA 108.11, QED 0.38
Compound (SMILES): COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(O)c2)CC1.Cl.Cl
InChIKey: SGIFDWNJRRWFMT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.71, ALogP 6.59, HBA 5, HBD 4, PSA 99.85, QED 0.25
Compound (SMILES): Cl.Cl.NCCCC[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)O)C1=O
InChIKey: ZPRNZDPELYLVNL-CDEWPDHBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.34, ALogP -1.84, HBA 6, HBD 4, PSA 155.82, QED 0.3
Compound (SMILES): Cl.Cl.Cl.Oc1c(CNCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
InChIKey: GOCVZSQVUAAEEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.17, ALogP 8.34, HBA 5, HBD 3, PSA 70.07, QED 0.14
Compound (SMILES): Cc1ccc2ccc(CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIKey: HZCIMTALIJFCSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.7, ALogP 7.22, HBA 5, HBD 3, PSA 70.07, QED 0.18
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIKey: ZFIFJZLQHGQNLD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 354.49, ALogP 4.76, HBA 3, HBD 2, PSA 76.21, QED 0.78
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1.Cl.Cl
InChIKey: DNDCKVYKCPALIQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.59, ALogP 5.41, HBA 4, HBD 2, PSA 85.08, QED 0.46
Compound (SMILES): COC(=O)C1CCN(C(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)C1.Cl.Cl
InChIKey: JYLGCQUEXCPZEA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.58, ALogP 3.59, HBA 5, HBD 1, PSA 85.52, QED 0.67
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1C[C@H]2C[C@@H]1CN2C(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1
InChIKey: BBOIIOWEPVDKNR-ZRTVKXBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 516.59, ALogP 3.6, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YKQOIQBTXXZTDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.97, ALogP 4.2, HBA 6, HBD 0, PSA 54.26, QED 0.33
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccccc2F)CC1
InChIKey: HNCCJROCHYNDND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.52, ALogP 3.69, HBA 6, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)ncc1c(=O)n(CCCCN3CCN(c4cccc(Cl)c4)CC3)cnc12.Cl.Cl.Cl
InChIKey: HPAFGYVKVZQKGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 462, ALogP 4.51, HBA 6, HBD 0, PSA 54.26, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)ncc1c(=O)n(CCCCN3CCN(c4ccccc4F)CC3)cnc12.Cl.Cl
InChIKey: CHMUHBIGLXLOQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 445.54, ALogP 3.99, HBA 6, HBD 0, PSA 54.26, QED 0.33
Compound (SMILES): Cc1ccc2ncc3c(=O)n(CCCCN4CCN(c5cccc(Cl)c5)CC4)cnc3c2c1.Cl.Cl.Cl
InChIKey: SQZVAIGMVVAGQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462, ALogP 4.51, HBA 6, HBD 0, PSA 54.26, QED 0.31
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIKey: AKDAKFBCJRJZCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 477.57, ALogP 3.61, HBA 8, HBD 0, PSA 80.04, QED 0.35
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: BHTLMUGTALKGBA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 390.53, ALogP 5.27, HBA 3, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIKey: VUDWQIPOFOMFFQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 312.41, ALogP 3.72, HBA 3, HBD 2, PSA 76.21, QED 0.88
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccc(F)cc1.Cl.Cl.Cl.Cl
InChIKey: BKWLOABPBICULI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 582.51, ALogP 5.21, HBA 6, HBD 2, PSA 73.63, QED 0.3
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: VJBXPFKNFQRVPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 231.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 519.65, ALogP 2.79, HBA 8, HBD 2, PSA 92.09, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: SMDCFOFHHKIHOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 566.51, ALogP 6.24, HBA 5, HBD 1, PSA 53.4, QED 0.26
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl.Cl
InChIKey: FTGOEZGULLSYCF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 534.92, ALogP 5.73, HBA 5, HBD 1, PSA 53.4, QED 0.36
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2Cn2cncn2)CC1.Cl.Cl.Cl
InChIKey: WVTAOBVWAHTAMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 595.15, ALogP 5.08, HBA 8, HBD 1, PSA 84.11, QED 0.23
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl
InChIKey: NCJAGHZGWIFIGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 547.7, ALogP 3.43, HBA 8, HBD 2, PSA 92.09, QED 0.42
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: XFQCUMCROPJRDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.47, ALogP 3.72, HBA 7, HBD 2, PSA 82.86, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(CC(C)C)c2C)CC1.Cl.Cl.Cl
InChIKey: SWKGPRHMAJRBND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.04, ALogP 4.06, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(C(=O)O)cc23)cc1.Cl.Cl
InChIKey: BGBJGYHFNQENSY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.45, ALogP 4.57, HBA 3, HBD 2, PSA 76.21, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4noc(=O)[nH]4)cc23)cc1.Cl.Cl
InChIKey: RBVQWCNQNDTEDV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.47, ALogP 4.21, HBA 5, HBD 2, PSA 97.8, QED 0.53
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: WTHLTXBIFADIQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: XEUSTIMXMIWHQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.5, ALogP 5.38, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: RBEWBQVBFXYCLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.65, ALogP 3.82, HBA 7, HBD 1, PSA 71.86, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2C2CN3CCC2CC3)c1)c1cccs1
InChIKey: JESSVVSHXTYING-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.49, ALogP 4.41, HBA 4, HBD 2, PSA 44.05, QED 0.54
Compound (SMILES): CN1CCC(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: CJKZHLLDNYPKMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.48, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: AVTRGAPFNJEOTQ-FFUVTKDNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 380.41, ALogP 4.18, HBA 4, HBD 2, PSA 42.52, QED 0.79
Compound (SMILES): Cc1nc2ccccc2n1CC1=NCCN1.Cl.Cl
InChIKey: GYNPKVMQADNJAQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 214.27, ALogP 1.35, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=N)c4ccccc4)cc23)CC1.Cl.Cl
InChIKey: BGNOOCGLVNBLTJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 332.45, ALogP 4.41, HBA 2, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=S)NC(=O)c4ccccc4)cc23)CC1.Cl.Cl
InChIKey: FGJMPZAJAYIHEI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.51, ALogP 4.01, HBA 3, HBD 3, PSA 60.16, QED 0.59
Compound (SMILES): CSC(=N)Nc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.Cl.Cl
InChIKey: CINUDKWNXFXLOI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.43, ALogP 3.2, HBA 3, HBD 2, PSA 57.41, QED 0.66
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl
InChIKey: ATQFEISZXNXEOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2C2CCN(C)CC2)cc1.Cl.Cl
InChIKey: QATGVQIXOCXROG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 473.65, ALogP 5.79, HBA 6, HBD 2, PSA 66.17, QED 0.26
Compound (SMILES): CNCCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: JXLSISFXQPNFIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): Cl.Cl.O=S(=O)(c1ccccc1Br)n1ccc2c(CN3CCNCC3)cccc21
InChIKey: MTATYSOUXXNXHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 434.36, ALogP 3.05, HBA 5, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2CCN1CCCC1)c1cccs1
InChIKey: CVYOYUCJVPBKAY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 340.5, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2CCNCCO)c1cccs1
InChIKey: CDPDPFMPOYHUMB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 330.46, ALogP 2.13, HBA 5, HBD 4, PSA 71.38, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H](C)c1ccccc1)C1CCCCC1.Cl.Cl
InChIKey: FRKKUDOGGYDGNW-OCLLBFKNSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.68, ALogP 2.21, HBA 5, HBD 3, PSA 93.78, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: DTAJOKJMQQXNLW-ZBKQPPEHSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 523.72, ALogP 2.53, HBA 5, HBD 3, PSA 93.78, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(F)(F)c2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: ZELBNFDEJHTGRZ-HYHIPUPTSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 559.7, ALogP 3.08, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): Cl.Cl.O=C(C[C@@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: CUTWWQXZKYKZEW-QOHWINSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PXNKQTUHMXGJKC-KCWVGBCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 527.67, ALogP 3.43, HBA 6, HBD 3, PSA 85.27, QED 0.53
Compound (SMILES): Cl.Cl.O=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: KQINXQWUNKLONE-WDAWBFHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 541.69, ALogP 3.82, HBA 6, HBD 3, PSA 85.27, QED 0.49
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N(Cc2ccccc2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: AKAMZPLWYUFWFA-TYLFJNAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 563.7, ALogP 4.22, HBA 6, HBD 3, PSA 85.27, QED 0.42
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(C)CC4)ccc3oc2c1.Cl.Cl
InChIKey: ZDOHKTXDEFPYDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.41, ALogP 2.7, HBA 5, HBD 0, PSA 45.92, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: VFFFSQJVBOYWQE-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.69, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1Cl
InChIKey: CLENGRXBUJBXSO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)c(Cl)c1
InChIKey: BMDWEPLZFCXKAC-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1ccccc1CNC[C@H]1CC[C@H](CNCc2ccccc2Cl)CC1
InChIKey: XBLMBBUDMBKEOQ-ZCPXLSQTSA-N
Target: Sterol-8,7-isomerase (SINGLE PROTEIN), Zea mays
UniProt: Q2TU57
Assay: Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.39, ALogP 5.68, HBA 2, HBD 2, PSA 24.06, QED 0.61
Compound (SMILES): CCCN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: LPOBQLQJMQSYLS-AUOFIJTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 406.61, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cl.Cl.N=C(Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIKey: BSICGZYQGODNFP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.47, ALogP 4.66, HBA 3, HBD 3, PSA 47.91, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCc1nc(O)c(CCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: NRIGZEQNWMHQHG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards Opioid receptor mu 1 by displacing [3H]DAGO radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 578.71, ALogP 1.59, HBA 9, HBD 7, PSA 196.71, QED 0.17
Compound (SMILES): Cl.Cl.Cl.O=C1C2C3CCC(O3)C2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VVNFJZAONATMOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus and value ranges from 27 - 42
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.99, ALogP 1.96, HBA 6, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(C3)C2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AZJRUJZDRFCJFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit [3H]spiperone binding to Dopamine receptor D2 of rat limbic structures.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.56, ALogP 2.97, HBA 5, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(CCOC)CCOC)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: WFWNLQAZACBQEW-UOZIDRHDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 722.67, ALogP 5.68, HBA 8, HBD 2, PSA 122.33, QED 0.14
Compound (SMILES): Cc1nc(CCCNC(=O)C(N)Cc2ccc(O)cc2)c(O)nc1CCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIKey: XZCKKRNUBGJNIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards Opioid receptor mu 1 by displacing [3H]DAGO radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 550.66, ALogP 1.14, HBA 9, HBD 7, PSA 196.71, QED 0.14
Compound (SMILES): Cl.Cl.NCP(=O)(O)CC[C@H](N)C(=O)O
InChIKey: MNFMFCIMPIAWKD-FHNDMYTFSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Inhibitory concentration against glutamine synthetase incubated at 37 degree C for 20 minutes in pH 7.4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 196.14, ALogP -1.02, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5ccnc5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: GHJINNOSXOBIKA-GPZOHOMCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 657.56, ALogP 5.77, HBA 7, HBD 2, PSA 118.45, QED 0.18
Compound (SMILES): Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)CCc2ccccc2)CC1
InChIKey: HYOXMHJAKNPIFB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 334.42, ALogP 2.42, HBA 4, HBD 0, PSA 60.23, QED 0.84
Compound (SMILES): Cl.Cl.Fc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: DSLSDIGWABEKHU-NILKIKDOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: BKJWMTWOOIACDT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 306.37, ALogP 2.1, HBA 4, HBD 0, PSA 60.23, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCCCCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: YRUJQLUPCIOYQL-ZFIHAFTNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 688.66, ALogP 6.96, HBA 6, HBD 2, PSA 103.87, QED 0.17
Compound (SMILES): Cc1nc(CCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIKey: FKVQUATZHXEOLZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards Opioid receptor mu 1 by displacing [3H]DAGO radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 522.61, ALogP -0.05, HBA 8, HBD 7, PSA 196.45, QED 0.17
Compound (SMILES): Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: FJKUVJWANXNBEP-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 702.64, ALogP 6.18, HBA 7, HBD 1, PSA 104.31, QED 0.2
Compound (SMILES): Cl.Cl.c1cc(OCCN2CCCCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: QWRUQJAMVISNCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 459.55, ALogP 4.14, HBA 8, HBD 0, PSA 76.75, QED 0.43
Compound (SMILES): Cl.Cl.c1cc(OCCN2CCOCC2)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: VYUCEWBYSQXMDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.52, ALogP 2.99, HBA 9, HBD 0, PSA 85.98, QED 0.43
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: XCIPVASYBHDOHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 1, PSA 68.06, QED 0.7
Compound (SMILES): COc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: SVJQHYYJQQYSHU-BUQWBUBUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 219.29, ALogP 0.75, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: LRLQDAYWQUHFDQ-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 233.31, ALogP 1.14, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FIJCAGTYAFDIAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 619.21, ALogP 8.25, HBA 5, HBD 2, PSA 76.14, QED 0.15
Compound (SMILES): Cc1ccc2c(NCCCCCCN)nc(/C=C/c3ccc(Cl)cc3)nc2c1.Cl.Cl.Cl
InChIKey: ALTIKHQKBBFIKS-HUDQUHEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.95, ALogP 5.69, HBA 4, HBD 2, PSA 63.83, QED 0.46
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(OCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: HVTIVOOTVRJMRF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.4, ALogP 2.49, HBA 4, HBD 4, PSA 118.2, QED 0.32
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(OCCCCOc2cccc(C(=N)N)c2)c1
InChIKey: CQHNAZYKRYWFHR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.4, ALogP 2.49, HBA 4, HBD 4, PSA 118.2, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN)c2c1.Cl.Cl.Cl
InChIKey: QGAVUQUXYLKVPJ-RJQKUYQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 437.03, ALogP 6.68, HBA 4, HBD 2, PSA 63.83, QED 0.37
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CC[C@@H](NC(=N)N)CC3)c2c1.Cl.Cl.Cl
InChIKey: NPWHIEWQQQVLLM-LMYQBPSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.98, ALogP 4.97, HBA 4, HBD 4, PSA 99.71, QED 0.34
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccncc3)O2)cc1
InChIKey: LARXVPLDOCSOFZ-FVALKPOCSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.95, ALogP 4.47, HBA 6, HBD 0, PSA 49.17, QED 0.51
Compound (SMILES): Cc1ccc2ccc(CNCCCN(C)CCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIKey: UAWKYXWKKYXXPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.69, ALogP 5.59, HBA 6, HBD 3, PSA 73.31, QED 0.23
Compound (SMILES): CN(CCCl)Cc1cc(Cl)c(NC2=NCCN2)c(Cl)c1.Cl.Cl.Cl.Cl.Cl
InChIKey: LJEJXLITPFVJQA-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.67, ALogP 3.04, HBA 4, HBD 2, PSA 39.66, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1c[nH]c(-c3ccccc3)n1)CC2.Cl.Cl
InChIKey: NXMWMKGIMONOPN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.68, ALogP 4.51, HBA 4, HBD 2, PSA 81.33, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1.Cl.Cl
InChIKey: DHASCSWKIQZEIB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cells after 60 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 402.54, ALogP 5.39, HBA 3, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIKey: ONDJBMOUPNPLER-IFUPQEAVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.58, ALogP 3.73, HBA 5, HBD 1, PSA 85.52, QED 0.67
Compound (SMILES): COc1ccc2ccccc2c1CN[C@@H]1CN[C@H](C(=O)N2Cc3ccccc3C2)C1.Cl.Cl
InChIKey: JCBPXVHHBDCRAX-KBVFCZPLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.51, ALogP 3.21, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: FXDKBBFGVVKDOA-WLOLSGMKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 442.56, ALogP 2.74, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cnc3c(cnc4cc(C)ccc43)c2=O)CC1.Cl.Cl
InChIKey: WNRJMARBBLVENF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.55, ALogP 3.47, HBA 7, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccccc2)CC1
InChIKey: HJGRZHXMHFRKTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.53, ALogP 3.55, HBA 6, HBD 0, PSA 54.26, QED 0.36
Compound (SMILES): Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SUYDVBTXVCJFGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 419.92, ALogP 3.42, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(CCn2cnc3c(cnc4ccccc43)c2=O)CC1.Cl.Cl
InChIKey: RYLPXYMZHZZBLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 399.5, ALogP 3.08, HBA 6, HBD 0, PSA 54.26, QED 0.49
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.Cl.Cl
InChIKey: CXILCPZOTOWUEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 548.49, ALogP 4.49, HBA 6, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: SPADXPJNKDBNNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 541.67, ALogP 4.52, HBA 6, HBD 2, PSA 73.63, QED 0.34
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: HGXGPKMUSUJSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 530.5, ALogP 4.35, HBA 6, HBD 2, PSA 73.63, QED 0.43