lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2ccc(CNCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIKey: WKKKAIDRJRNCJN-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 510.73, ALogP 7.61, HBA 5, HBD 3, PSA 70.07, QED 0.16
Compound (SMILES): Cc1ccc2ccc(CNCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIKey: FEKAMFXMECEZJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.75, ALogP 8, HBA 5, HBD 3, PSA 70.07, QED 0.15
Compound (SMILES): CN(C)CCN(C)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12.Cl.Cl.Cl
InChIKey: SPFASSKNTNFMHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.98, ALogP 2.82, HBA 9, HBD 0, PSA 83.7, QED 0.45
Compound (SMILES): Cl.Cl.c1nc(CCc2cn(CC3CCCCC3)nn2)c[nH]1
InChIKey: PQSDHYXUZGMLGM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 259.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): Cl.Cl.NCC[C@H]1CNC(NC(C2CC2)C2CC2)=N1
InChIKey: WEYWYSKATOIEKI-XRIOVQLTSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Inhibition of Sprague-Dawley rat imidazoline I1 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.34, ALogP 0.44, HBA 4, HBD 3, PSA 62.44, QED 0.63
Compound (SMILES): Cc1ccc(-c2c(CC(=O)Nc3cccc(C(N)=O)c3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: VCRORBGDSVPKOL-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 444.58, ALogP 4.3, HBA 4, HBD 3, PSA 111.1, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIKey: UZXOSKXDNVNZOI-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.59, ALogP 4.99, HBA 5, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): Cc1ccc(-c2c(CC(=O)Nc3cscc3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: RIZZKHQMZTZSMA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.59, ALogP 4.96, HBA 5, HBD 3, PSA 105.31, QED 0.45
Compound (SMILES): COc1cccc(N2CCN(CCCn3cnc4c(cnc5ccccc54)c3=O)CC2)c1.Cl.Cl
InChIKey: NEELMUZJGDGEKB-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.52, ALogP 3.17, HBA 7, HBD 0, PSA 63.49, QED 0.44
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SGZMNQUVELLONH-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.49, ALogP 3.3, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIKey: RQEOQIMATCYMJD-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 491.6, ALogP 4, HBA 8, HBD 0, PSA 80.04, QED 0.25
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)C1)C(=O)N1Cc2ccccc2C1
InChIKey: LYBOUZJWKRRWRW-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 518.56, ALogP 2.98, HBA 4, HBD 1, PSA 86.95, QED 0.54
Compound (SMILES): Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: HRGBVOFKNBMGHM-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.97, ALogP 4.2, HBA 6, HBD 0, PSA 54.26, QED 0.33
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: WHDQATNQCWZWGI-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.55, ALogP 5.66, HBA 3, HBD 2, PSA 76.21, QED 0.45
Compound (SMILES): CN1CCC[C@H]1CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: BIHFKNJAYATSRW-RMRYJAPISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CN1CCCC(n2ccc3ccc(NC(=N)c4ccco4)cc32)CC1.Cl.Cl
InChIKey: RTVCWASMMUTEPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.44, ALogP 4.33, HBA 4, HBD 2, PSA 57.19, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: SVHKSIZLWYJLIC-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 = 275.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 496.06, ALogP 3.67, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1cccs1
InChIKey: XTSFEGRXKJJJDQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.51, ALogP 3.46, HBA 5, HBD 1, PSA 55.78, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: LYRJLGBBEXHUOS-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 544.53, ALogP 5.39, HBA 6, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: WBMLOPUGTHXLTH-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 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1OC.Cl.Cl.Cl
InChIKey: LQEYFGIPMXEKNF-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 524.11, ALogP 5.05, HBA 6, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: UOPQXQMOOIJXPT-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 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.06, ALogP 4.4, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccccc3F)c2C)CC1.Cl.Cl.Cl
InChIKey: OIEOPYYQLYJREJ-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 500.02, ALogP 3.5, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-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 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: YHODSIBRMIUXTB-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 500.02, ALogP 3.5, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: ZXKNWRZGVWCZHI-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.71, ALogP 5.42, HBA 6, HBD 1, PSA 62.63, QED 0.29
Compound (SMILES): CN1CCCC1CCn1ccc2cc(NC(=N)c3ccco3)ccc21.Cl.Cl
InChIKey: HZYGTFJRHKYUOB-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.44, ALogP 4.16, HBA 4, HBD 2, PSA 57.19, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl.Cl
InChIKey: RBWRWRUMXOYJKE-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 560.53, ALogP 4.36, HBA 7, HBD 2, PSA 82.86, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: JNJFGMMXZQTTEV-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-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 = 247.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): CCCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: NUTMGKBJAOIBHX-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): CN(C)CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: HFZSRJOPAKZLBO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.44, ALogP 3.3, HBA 4, HBD 1, PSA 46.55, QED 0.58
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: OVIIPPCBZKDAAQ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.5, ALogP 5.38, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1C1CCCC1.Cl.Cl.Cl.Cl
InChIKey: ZHOMTXVBUKNSDX-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 478.47, ALogP 4.86, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCNC2CC2)c1)c1cccs1
InChIKey: MEIXQOGXHDPXRT-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.48, ALogP 4.28, HBA 4, HBD 3, PSA 52.84, QED 0.34
Compound (SMILES): CN(C)CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YUMZRDUDPZCMGD-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.44, ALogP 3.7, HBA 4, HBD 2, PSA 44.05, QED 0.56
Compound (SMILES): CN1CCC[C@H]1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YWJUSXRUAHBENQ-RMRYJAPISA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.51, ALogP 4.62, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: DXRIKERZCUUBEE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.49, ALogP 3.5, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): CCN(CC)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: VGEIYSOJXISZPU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.54, ALogP 4.28, HBA 4, HBD 2, PSA 42.36, QED 0.57
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCCN1CCCC1)c1cccs1
InChIKey: LFUZFHPNVAAIJG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells 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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.59
Compound (SMILES): Cc1cccc2c1ncn2CC1=NCCN1.Cl.Cl
InChIKey: IOENWBJQUKTAKU-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 = 77700 nM (pChEMBL 4.110000133514404)
Descriptors: MW 214.27, ALogP 1.35, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): Cc1cc2nnn(CC3=NCCN3)c2cc1C.Cl.Cl
InChIKey: RTPBYBYGOVBNSG-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 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 229.29, ALogP 1.05, HBA 5, HBD 1, PSA 55.1, QED 0.84
Compound (SMILES): Cc1cc2nn(CC3=NCCN3)nc2cc1C.Cl.Cl
InChIKey: NQJHWDKYMOZKKZ-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 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 229.29, ALogP 1.05, HBA 5, HBD 1, PSA 55.1, QED 0.84
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCCCCCCC.Cl.Cl
InChIKey: VPYGDXYSDSDCCM-OPUMXUIRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by Lineweaver-Burk plot analysis at pH 5.2
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.67, ALogP 2.86, HBA 6, HBD 6, PSA 104.98, QED 0.19
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(CNC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: MOCMFFAVENQNJE-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.49, ALogP 3.85, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: NCSQKCGFJGFXEY-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.41, ALogP 3.61, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN(C)CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ZKJFRHZPOHGRIM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1
InChIKey: HDNGVXJSXBNEAX-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 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HAMGHYBKCRCASJ-BHQBEXKSSA-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 473.57, ALogP 2.31, HBA 6, HBD 4, PSA 94.06, QED 0.54
Compound (SMILES): COc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)c(OC)c3)N2C[C@@H](O)CO)cc1OC.Cl.Cl
InChIKey: FSPUEVDMPRFBFD-ZANHOTQJSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 473.61, ALogP 3.47, HBA 7, HBD 2, PSA 80.62, QED 0.46
Compound (SMILES): Cl.Cl.c1ccc2[nH]c(CN3CCCC3)nc2c1
InChIKey: SOQXQCHCARUUDZ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 2.16, HBA 2, HBD 1, PSA 31.92, QED 0.81
Compound (SMILES): CSc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: PZQDVOKCSJIDMR-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 337.49, ALogP 4.4, HBA 4, HBD 0, PSA 21.06, QED 0.64
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: PTQTXKLYEOGHFV-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 336.39, ALogP 3.59, HBA 5, HBD 0, PSA 64.2, QED 0.53
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccccc1Cn1c(CN2CCCC2)nc2ccccc21
InChIKey: HLJAIUCOJDBTMG-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 336.39, ALogP 3.59, HBA 5, HBD 0, PSA 64.2, QED 0.53
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1ccc(Cl)c(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: BWEZKZCSPPSAAE-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 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cl.Cl.Cl.Nc1ccc2ccc(CCNCCc3ccc(Cl)cc3)cc2n1
InChIKey: KVKVHXUTKIVABF-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 = 9890 nM (pChEMBL 5)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
InChIKey: PBTKCCHMNHRFDH-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 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 323.42, ALogP 3.72, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): CN(CCCc1ccccc1)CC(=O)N1CCN(C(C#N)c2cccnc2)CC1.Cl.Cl
InChIKey: PMXYWIXSGFYYJM-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.52, ALogP 2.36, HBA 5, HBD 0, PSA 63.47, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCNCC1CCNCC1.Cl.Cl
InChIKey: BCVDHUISTVVKNS-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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 324.6, ALogP 5.67, HBA 2, HBD 2, PSA 24.06, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(N)CC1.Cl.Cl
InChIKey: MSKGSKIEJPJDPO-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 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 310.57, ALogP 5.5, HBA 2, HBD 1, PSA 29.26, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C.Cl.Cl
InChIKey: MQZBBSHCBWDVHA-SWUSEUBUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against hog kidney renin (Non-competitive inhibition)
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 641.81, ALogP 1.38, HBA 8, HBD 6, PSA 197.4, QED 0.13
Compound (SMILES): Cl.Cl.N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: FELSHXHJPTVQSX-LWPKXAGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Selective inhibition of thrombin in several in vitro and in vivo models of thrombosis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: XQKJTCHORCOKQP-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 688.66, ALogP 6.91, HBA 6, HBD 1, PSA 95.08, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCCc1nc(O)c(CCCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: PYLMQAOYRWPZPF-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 = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 634.82, ALogP 3.15, HBA 9, HBD 7, PSA 196.71, QED 0.12
Compound (SMILES): CN1CCNC[C@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.Cl.Cl
InChIKey: ZAHZIFGANRXOHN-JQJBDSOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): Cl.Cl.Fc1ccc(CCNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: SDDZTGWYYIZPMP-UHFFFAOYSA-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 388.53, ALogP 4.91, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)C(Cc2ccccc2)Cc2ccccc2)CC1
InChIKey: FBYJESNYNLMZSB-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.55, ALogP 3.89, HBA 4, HBD 0, PSA 60.23, QED 0.58
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)nc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: ZQBXNOQAFLNNHV-KJSXAQCBSA-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 649.58, ALogP 5.38, HBA 7, HBD 1, PSA 107.97, QED 0.23
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: PTKLHPVDMMTSIK-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 700.67, ALogP 7.34, HBA 6, HBD 1, PSA 95.08, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1C.Cl.Cl.Cl.Cl
InChIKey: KBIWECFEMJNXST-KJSXAQCBSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 648.59, ALogP 6.55, HBA 6, HBD 2, PSA 103.87, QED 0.19
Compound (SMILES): Cl.Cl.Cl.O=C1C2C3CCC(C3)C2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: AOHDMDCHLAGLQX-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 the value ranges from 25 - 84
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.02, ALogP 2.83, HBA 5, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: JKQOZYZUMCROII-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 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.74, ALogP 7.57, HBA 2, HBD 1, PSA 15.27, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCc1nc(O)c(CCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: URYAHBAOOJGMHC-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 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 606.77, ALogP 2.37, HBA 9, HBD 7, PSA 196.71, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: SVIRGKXMHJJYBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 548.13, ALogP 6.35, HBA 6, HBD 1, PSA 63.69, QED 0.35
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: UCMKQLSOWSNOED-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.37, ALogP 2.1, HBA 4, HBD 4, PSA 118.2, QED 0.34
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)cc3)C[C@@H]2C1.Cl.Cl
InChIKey: MGQACXRQFJPSRG-ULEYXFCOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 278.4, ALogP 3.35, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: UGMCULYDONQUFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 653.65, ALogP 9.36, HBA 5, HBD 2, PSA 76.14, QED 0.15
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN)c2c1.Cl.Cl.Cl
InChIKey: PRDNKBNFOUQHCN-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.95, ALogP 5.69, HBA 4, HBD 2, PSA 63.83, QED 0.46
Compound (SMILES): COc1cc(C(=N)N)ccc1OCCCCCOc1ccc(C(=N)N)cc1OC.Cl.Cl
InChIKey: SFDPLEIKWGCCLD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.48, ALogP 2.9, HBA 6, HBD 4, PSA 136.66, QED 0.25
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(NC3CCCCC3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
Compound (SMILES): Cl.Cl.O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: LSECOAJFCKFQJG-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase in human MDA-MB-435 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.56, ALogP 5.38, HBA 7, HBD 0, PSA 64.8, QED 0.27
Compound (SMILES): COc1ccc2[nH]c(SC3Cc4ccccc4/C3=N\N=C(N)N)nc2c1.Cl.Cl
InChIKey: PAVWUARYXAUCEC-CGSMVWNQSA-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 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 366.45, ALogP 2.27, HBA 5, HBD 3, PSA 114.67, QED 0.37
Compound (SMILES): CN(C)c1ccc(-c2cc3c4c(c2)-c2c(ccc(O)c2O)C[C@H]4N(C)CC3)cc1.Cl.Cl
InChIKey: LDKUMTCVQOKSHW-GHVWMZMZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal membrane
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.5, ALogP 4.58, HBA 4, HBD 2, PSA 46.94, QED 0.63
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: AXPHELGHLVUYGT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): Cl.Cl.Cl.Oc1c(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
InChIKey: QVMKCUOLDRDGBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 531.14, ALogP 7.95, HBA 5, HBD 3, PSA 70.07, QED 0.15
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NCC(=O)O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5.Cl.Cl
InChIKey: QCKYTIKUMSCNHZ-VGBCWCIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 478.59, ALogP 2.88, HBA 6, HBD 3, PSA 91.26, QED 0.5
Compound (SMILES): Cl.Cl.O=C(O)CN[C@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CWOMCLVWSXLYKC-HGKUZVQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): CCCCc1nc(C)c(C(=O)O)c(-c2ccc(C)cc2)c1CN.Cl.Cl
InChIKey: MSCBXALZPYLGOC-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.41, ALogP 3.86, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): COC(=O)c1cscc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIKey: BARHZYPXOUQPBM-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.62, ALogP 5.05, HBA 6, HBD 2, PSA 94.31, QED 0.45
Compound (SMILES): Cc1ccc(-c2c(CC(=O)N3CCC[C@H]3C(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: XSXMRCPXMVOCCN-IKXQUJFKSA-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.56, ALogP 3.64, HBA 4, HBD 2, PSA 96.52, QED 0.71
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCN1CCN(c2ccccc2F)CC1
InChIKey: YZLWUFNOFIIWNC-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 417.49, ALogP 3.3, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(CCCCn2cnc3c(cnc4ccccc43)c2=O)CC1.Cl.Cl
InChIKey: CWLKMISWUGCPGO-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.55, ALogP 3.86, HBA 6, HBD 0, PSA 54.26, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCn2cnc3c(cnc4ccc(C)cc43)c2=O)CC1.Cl.Cl
InChIKey: VQDWPAFSICDZLF-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 429.52, ALogP 3.08, HBA 7, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): Cc1ccc2ncc3c(=O)n(CCCN4CCN(c5ccccc5)CC4)cnc3c2c1.Cl.Cl
InChIKey: FPWFTQDYPKVWKS-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.53, ALogP 3.47, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cc1ccc2ncc3c(=O)n(CCCCN4CCN(c5ccccc5F)CC4)cnc3c2c1.Cl.Cl
InChIKey: ZQEPLIISXPPDSP-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.54, ALogP 3.99, HBA 6, HBD 0, PSA 54.26, QED 0.33
Compound (SMILES): Cl.Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: XNZUDOIZLWDSPD-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.92, ALogP 3.42, HBA 6, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: WULFFOWIKZPLFM-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.5, ALogP 4.88, HBA 3, HBD 2, PSA 76.21, QED 0.62
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCCCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: DRLHKYWWIVUCGO-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 418.58, ALogP 6.05, HBA 3, HBD 2, PSA 76.21, QED 0.39
Compound (SMILES): CN(C)CCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: ODYRBFJURNBYKM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 326.47, ALogP 3.69, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl.Cl
InChIKey: YLAGOQSVTAZIFM-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 = 176.6 nM (pChEMBL 6.75)
Descriptors: MW 550.92, ALogP 4.7, HBA 6, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.Cl
InChIKey: SRAFZLULPKVDLY-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 512.07, ALogP 5.18, HBA 5, HBD 1, PSA 53.4, QED 0.4
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1Cl.Cl.Cl.Cl.Cl.Cl
InChIKey: DIGYIZAMQAEQIR-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.89, ALogP 5.39, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccsc1
InChIKey: MIIXHSUXCOVWPV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.51, ALogP 3.46, HBA 5, HBD 1, PSA 55.78, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1C.Cl.Cl
InChIKey: IZALGFLYXJGOOO-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 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 493.66, ALogP 5.1, HBA 5, HBD 1, PSA 53.4, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: VQYKDNMXSRRZHV-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 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 562.09, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccccc3F)c2C)CC1.Cl.Cl.Cl
InChIKey: FIZGSYPLNGLOLR-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 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.02, ALogP 4.53, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl
InChIKey: SWOBQRROCOYPOH-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.12, ALogP 3.78, HBA 8, HBD 2, PSA 92.09, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(C3CCCC3)c2C)CC1.Cl.Cl.Cl
InChIKey: VOTXTHVYINRCPN-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 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.05, ALogP 3.49, HBA 6, HBD 2, PSA 73.63, QED 0.64