lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: SVIRGKXMHJJYBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 548.13, ALogP 6.35, HBA 6, HBD 1, PSA 63.69, QED 0.35
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 653.65, ALogP 9.36, HBA 5, HBD 2, PSA 76.14, QED 0.15
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(NC3CCCCC3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
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(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
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: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.14, ALogP 7.95, HBA 5, HBD 3, PSA 70.07, QED 0.15
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
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: 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 = 1276 nM (pChEMBL 5.889999866485596)
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: 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 = 28 nM (pChEMBL 7.550000190734863)
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: 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 = 82 nM (pChEMBL 7.090000152587891)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
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: 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 = 50.5 nM (pChEMBL 7.300000190734863)
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: 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 = 478.4 nM (pChEMBL 6.320000171661377)
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: 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 = 6.17 nM (pChEMBL 8.210000038146973)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: 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 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 474.05, ALogP 3.49, HBA 6, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: ZTWIBBACQZFZIB-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 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 491.64, ALogP 3.03, HBA 7, HBD 2, PSA 82.86, QED 0.5
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: YEMWOFQTNGNAFV-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 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 574.13, ALogP 4.73, HBA 7, HBD 2, PSA 82.86, QED 0.3
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl
InChIKey: OQDYFLMNZYARMO-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 494.08, ALogP 5.04, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl
InChIKey: JHZFIHCYFUBLGI-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 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.08, ALogP 5.04, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl
InChIKey: KYGICLMSOSRLTJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 531.7, ALogP 4.46, HBA 7, HBD 1, PSA 71.86, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: QEUMYSDUIYHEAC-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 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.68, ALogP 4.38, HBA 6, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): CN1CCCC1CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: BIHFKNJAYATSRW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CN1CCc2cc(SC[C@@H](N)C(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: NMDBCNQDKLIISO-FXUMYAARSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 dopamine receptor expressed in Ltk fibroblast cells after 60 mins by liquid scintillation counter
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.47, ALogP 2.35, HBA 6, HBD 4, PSA 107.02, QED 0.47
Compound (SMILES): CCN(CC)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: CNLKFTGJUJGARH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS 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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.52, ALogP 3.81, HBA 4, HBD 2, PSA 59.43, QED 0.58
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCN1CCCCC1)c1cccs1
InChIKey: IGZUNPWULZKGHG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.61
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)cc(F)c21.Cl.Cl
InChIKey: PSTAZDVBUNJVAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: CAIIYVGKPOHHBC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2CCN1CCCCC1)c1cccs1
InChIKey: RYSOOARVJKGMIN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.58, ALogP 4.81, HBA 4, HBD 2, PSA 42.36, QED 0.58
Compound (SMILES): CN1CCC(N2CCCCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: FRCYOQLHKAPLOL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl
InChIKey: VIJFMNBXCJCRFX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluorimetry
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 621.31, ALogP 10.96, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl.Cl
InChIKey: BLBCKIXYPSMVJM-GQANMHBRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluorimetry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@@H](C1)C2.Cl.Cl.Cl.Cl
InChIKey: BLBCKIXYPSMVJM-IJMWQMHUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluorimetry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CN1CCC(N2CCCCc3cc(NC(=N)c4cccs4)ccc32)C1.Cl.Cl
InChIKey: VSJXVDDZYSCVFC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.52, ALogP 4.03, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccoc4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: OLZWJKVTEVPOKH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 459.59, ALogP 5.4, HBA 6, HBD 2, PSA 79.31, QED 0.23
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)Nc1ccccc1
InChIKey: QEAUYTUJIFQYCF-FDIZKHCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 487.6, ALogP 2.7, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): CN1[C@@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl.Cl
InChIKey: OZORIWXCEQGHED-JVZSJPRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 487.6, ALogP 2.65, HBA 6, HBD 3, PSA 85.27, QED 0.62
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-CKUXDGONSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha-1A adrenoreceptor in Sprague-Dawley rat prostatic vas deferens assessed as inhibition of noradrenaline-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)C)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: QHTQDWDQNYDZCZ-ZYQPZWKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 392.59, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
InChIKey: OFICYVHZSXPMLS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCN(CCN)CC1.Cl.Cl
InChIKey: MUHJMXCRGNUPFK-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 381.65, ALogP 4.86, HBA 3, HBD 2, PSA 58.36, QED 0.35
Compound (SMILES): Cl.Cl.Fc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: DSLSDIGWABEKHU-WLKYSPGFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(C4C=CC43)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: UZLVTDOOXLZKTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The inhibition activity of 5-HT1A at 1 uM
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 455.58, ALogP 1.15, HBA 7, HBD 0, PSA 86.71, QED 0.47
Compound (SMILES): CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@@H](C(=O)OC)C1)[C@@H]32.Cl.Cl
InChIKey: KWSJSWCQZPEIPC-LQVXLWKRSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of radioligand from 5HT3 receptor by liquid scintillation spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.52, ALogP 2.96, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: QFMIKKVZIUIFRH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 562.15, ALogP 6.74, HBA 6, HBD 1, PSA 63.69, QED 0.29
Compound (SMILES): Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: CVZJSHRSJMHZLV-BEDCTKBTSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-SCGPDRHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
Compound (SMILES): Cl.Cl.Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: FXRGDDWODUOLPQ-HKPSJHCMSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Inhibition of elastase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): Cl.Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccn2)C1
InChIKey: FQJDSSIVAJKTCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 469.63, ALogP 5.59, HBA 5, HBD 2, PSA 73.3, QED 0.3
Compound (SMILES): CCCn1c(-c2ccccn2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: LPQDPPUUJMDKDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccncc3)CC2)cc(-c2ccccc2)n1C.Cl.Cl
InChIKey: DYASBLFKQRHGMH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 3.34, HBA 5, HBD 1, PSA 53.4, QED 0.6
Compound (SMILES): CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIKey: SEENYTTYGNXKDB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 340.47, ALogP 4.36, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): Cc1ccc(-c2c(CC(=O)N3CCC[C@H]3C(N)=O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: FWBXPFJPDWWLBB-IKXQUJFKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DDP2 after 60 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.57, ALogP 3.04, HBA 4, HBD 2, PSA 102.31, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: CYUDJKVYDLBZRK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.44, ALogP 3.65, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: UFRTWRKBDQMEBQ-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 = 153.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 525.67, ALogP 5.55, HBA 5, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1C(F)(F)F.Cl.Cl.Cl.Cl
InChIKey: NWHNWKCRNKQQEQ-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 554.44, ALogP 5.76, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): CN(C)CCCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: YVWCOQJIJBBJRG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 340.5, ALogP 4.08, HBA 4, HBD 1, PSA 46.55, QED 0.4
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl
InChIKey: YWBSZSNPFVWWRT-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 524.11, ALogP 5.05, HBA 6, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: OHVIMHICPLSQCY-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 463.6, ALogP 4.19, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: RSRGRXSHFMZQPO-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.02, ALogP 4.53, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C.Cl.Cl
InChIKey: DMAYWVDWAYQQNP-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 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.62, ALogP 2.69, HBA 6, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: RCOCMICOYJEDIW-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.67, ALogP 4.86, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C.Cl.Cl
InChIKey: WBZPIHFUNDZQSB-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 = 436.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.62, ALogP 3.71, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1Cl.Cl.Cl.Cl
InChIKey: DODAKNRHJOZSNV-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 508.11, ALogP 5.35, HBA 5, HBD 1, PSA 53.4, QED 0.4
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1.Cl.Cl.Cl
InChIKey: BZRTXOROILQDJS-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 524.07, ALogP 4.16, HBA 7, HBD 1, PSA 71.86, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl
InChIKey: PJIFNDKPRTUYSL-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 510.08, ALogP 4.01, HBA 6, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: NHYJAEYQQPWYLG-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 544.1, ALogP 4.72, HBA 6, HBD 2, PSA 73.63, QED 0.34
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: GNLAUOZRIHVBBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by competition binding assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): COC(=O)[C@@H](N)CSc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl.Cl
InChIKey: DCGKBYQRCWDKJS-SLAHTUFOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 dopamine receptor expressed in Ltk fibroblast cells after 60 mins by liquid scintillation counter
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 400.5, ALogP 2.44, HBA 7, HBD 3, PSA 96.02, QED 0.41
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCN2CCOCC2)c1)c1cccs1
InChIKey: FTGSHBPGYUPWSN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.51, ALogP 3.86, HBA 5, HBD 2, PSA 53.28, QED 0.51
Compound (SMILES): CN1CCCCC1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: IVIMVJTXENIRCO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 366.53, ALogP 5.01, HBA 4, HBD 2, PSA 44.05, QED 0.49
Compound (SMILES): CN(C)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NGFJLBUDBMXNIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS 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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 342.47, ALogP 3.03, HBA 4, HBD 2, PSA 59.43, QED 0.65
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl.Cl
InChIKey: OKCXWJYVJDMPCV-XSFYTGLUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 7
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 304.43, ALogP -0.52, HBA 6, HBD 6, PSA 118.97, QED 0.32
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl.Cl
InChIKey: RWMOTCMOVKJSKD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluorimetry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 641.73, ALogP 11.22, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl.Cl
InChIKey: FZPYIXUCKJQBQR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated for 1 hr prior substrate addition measured after 15 mins by spectrofluorimetry
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 655.76, ALogP 11.61, HBA 4, HBD 2, PSA 49.84, QED 0.11
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CCC2CCCN2C)cc1.Cl.Cl
InChIKey: QHIWQRQMKAGEQS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.67, ALogP 6.01, HBA 6, HBD 2, PSA 66.17, QED 0.22
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCCNCCO)c1cccs1
InChIKey: KZHUISBHAYFZCJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.51, ALogP 2.91, HBA 5, HBD 4, PSA 71.38, QED 0.33
Compound (SMILES): CN1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: UJMGPBQWDFAHED-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.5, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.66
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-XWBIGBEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): CN1[C@H](CC(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@H]2O5.Cl.Cl
InChIKey: NURJGGIZBHBJJF-XWBIGBEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 501.63, ALogP 3.04, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): Cl.Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: CKHVRRGUXAPUSO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Cl.N=C(Nc1ccc(CCNCc2cccc(Cl)c2)cc1)c1cccs1
InChIKey: XCOWNFKJUOKQDV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.92, ALogP 5.17, HBA 3, HBD 3, PSA 47.91, QED 0.31
Compound (SMILES): Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: SLFBHJZSKXPYCM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 0.83, HBA 8, HBD 6, PSA 181.06, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIKey: DQLNBOWPEITASP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 527.71, ALogP 6.09, HBA 6, HBD 1, PSA 63.69, QED 0.34
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@@H]3CCCC[C@@H]3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-HYEHIYQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
Compound (SMILES): CCCCN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl.Cl
InChIKey: GALZHFMLEOXHOW-ULPJBCFESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
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-LZRGLGAVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins
Measurement: EC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIKey: GWRKOEVYPVTJGN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.44, ALogP 4.11, HBA 3, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): Cc1ccc(-c2c(CCC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: RNZHKOYTRIJRIX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 4.04, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(Cl)cc1.Cl.Cl.Cl
InChIKey: XNWJMMGPMVYPNQ-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 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.11, ALogP 4.32, HBA 6, HBD 2, PSA 73.63, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1.Cl.Cl.Cl
InChIKey: SMGIYSPPPRPALV-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 540.06, ALogP 3.14, HBA 8, HBD 2, PSA 92.09, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-ASMAMLKCSA-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 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: BOMBSIJXZSOHOC-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 = 281.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 546.09, ALogP 5.89, HBA 5, HBD 1, PSA 53.4, QED 0.28
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(C[C@@H](O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: VQYKDNMXSRRZHV-DOTPTTDOSA-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 = 232 nM (pChEMBL 6.630000114440918)
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(C3CCCC3)c2C)CC1.Cl.Cl.Cl
InChIKey: SMSHVHSHMWGMMU-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 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 458.05, ALogP 4.52, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: BUCOXHAADOMEPP-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 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 496.06, ALogP 4.4, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl
InChIKey: BOIGIQAENFPLJQ-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.69, ALogP 4.7, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: CBFQTQWBFHZIAJ-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.13, ALogP 5.76, HBA 6, HBD 1, PSA 62.63, QED 0.27
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: NNZLXFACAXESEI-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.05, ALogP 3.37, HBA 7, HBD 2, PSA 82.86, QED 0.48
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl
InChIKey: ROUOSCZSMFKJAM-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 540.11, ALogP 4.02, HBA 7, HBD 2, PSA 82.86, QED 0.4
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl
InChIKey: WNWCRDAUDPBIJU-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.69, ALogP 3.67, HBA 7, HBD 2, PSA 82.86, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: TXPWXTFSLYAPNT-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 = 4.88 nM (pChEMBL 8.3100004196167)
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)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl
InChIKey: RJQHKLIXZKCDHE-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 552.12, ALogP 4.81, HBA 7, HBD 1, PSA 71.86, QED 0.38
Compound (SMILES): CN1CCC(n2ccc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: GLBBWCQGWHPNIO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.48, ALogP 4.41, HBA 4, HBD 2, PSA 44.05, QED 0.55
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCN3CCCCC3)c2c1)c1cccs1
InChIKey: FYMRFZYJYOUUSD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 352.51, ALogP 4.23, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCCn1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: FLLFVAKBHLEHPL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.43, ALogP 4.16, HBA 5, HBD 1, PSA 53.4, QED 0.61