lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: TWSALRJGPBVBQU-PKQQPRCHSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Positive ago-allosteric modulation of GLP2R overexpressed in human SE302 cells assessed as placental alkaline phosphatase activation measured on day 3 by Alamar Blue assay
Measurement: EC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 3766.17
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2Cl)CC1C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GNJFRVOGJVVKPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 629.08, ALogP 4.79, HBA 7, HBD 2, PSA 107.53, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BXQSQWPLOBYVIV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 648.61, ALogP 4.77, HBA 7, HBD 2, PSA 107.53, QED 0.34
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(Cc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JOLQWVUABOYHJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 593.65, ALogP 4.35, HBA 6, HBD 2, PSA 94.64, QED 0.36
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCOCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RIQJPKNJKQYDOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.51, ALogP 2.87, HBA 6, HBD 2, PSA 100.63, QED 0.56
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1C[C@@H](C)O[C@@H](C)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ISPJCQNIHDMHFL-YIONKMFJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.56, ALogP 3.64, HBA 6, HBD 2, PSA 100.63, QED 0.53
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2cc(F)cc(F)c2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DKCNQAVAFXNUSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 628.64, ALogP 5.77, HBA 5, HBD 2, PSA 91.4, QED 0.29
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SABXAYNLEVUPEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 624.63, ALogP 5.27, HBA 6, HBD 2, PSA 108.47, QED 0.25
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GTZMAKRJIKZWAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.52, ALogP 3.97, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FIFWXDNHGUQHRF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 570.53, ALogP 4.81, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(=O)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JCMNSQMODCXBBJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 516.52, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.55
Compound (SMILES): COC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: PVSORTJSXQOMLT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 532.56, ALogP 3.65, HBA 6, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): CCOC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RJDFKPKPDCHQJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 546.59, ALogP 4.04, HBA 6, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): COCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RLNIRWXHOYZUHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 546.59, ALogP 3.89, HBA 6, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): CCCCOC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZYYDQFHTSSUHSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 574.64, ALogP 4.82, HBA 6, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): CC(C)OC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: CAOWMMUTVYQGNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 560.61, ALogP 4.42, HBA 6, HBD 2, PSA 100.63, QED 0.44
Compound (SMILES): CC(=O)OC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: XSLRYDNINZCGSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 560.57, ALogP 3.56, HBA 7, HBD 2, PSA 117.7, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(OC(=O)C(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ICRFIWXAVUGFPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 602.65, ALogP 4.59, HBA 7, HBD 2, PSA 117.7, QED 0.34
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(CN(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DTJDNERLLFSNHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 559.63, ALogP 3.81, HBA 6, HBD 2, PSA 94.64, QED 0.45
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(Nc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BUVANZDKPMKOJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 593.65, ALogP 5.11, HBA 6, HBD 3, PSA 103.43, QED 0.3
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC2(CC1)CC(C(C)(C)C)=NO2)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CRVRTJHAALUFBX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 613.68, ALogP 5.19, HBA 7, HBD 2, PSA 112.99, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC2(CC1)CC(c1ccccc1)=NO2)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UANGGHZFFAEILO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 633.67, ALogP 5.19, HBA 7, HBD 2, PSA 112.99, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HVBMHEAQIUVANN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.56, ALogP 4.41, HBA 5, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KGYKTLWJQXWFRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 530.59, ALogP 4.8, HBA 5, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@@H](NC(=O)OC(C)(C)C)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OZFZESZUSYGADK-MAUKXSAKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 603.64, ALogP 4.13, HBA 7, HBD 3, PSA 129.73, QED 0.39
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OZFZESZUSYGADK-YJBOKZPZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 603.64, ALogP 4.13, HBA 7, HBD 3, PSA 129.73, QED 0.39
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1Cc2ccccc2C1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NUNNGWMPVHUYSF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 536.55, ALogP 4.55, HBA 5, HBD 2, PSA 91.4, QED 0.43
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KUJQUHGRGKKEPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 502.53, ALogP 4.02, HBA 5, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KUJQUHGRGKKEPO-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 502.53, ALogP 4.02, HBA 5, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CC=CCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AFILAHNKNNQJNN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.52, ALogP 3.8, HBA 5, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCCCC1C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JTMJWSUVIGJNNC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 516.56, ALogP 4.41, HBA 5, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CC1CCCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIKey: VROKCAQDHDZXMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-acetyldopamine-induced activity after 5 mins by FLIPR assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZBCNEJFPFPEMEX-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 516.56, ALogP 4.27, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: HLHTZPFTYGCXCT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 530.59, ALogP 4.66, HBA 5, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZQDWMWXWVXDPCQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.59, ALogP 4.66, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): CC1CC(C)CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIKey: KVUJVLPXRBZVJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 530.59, ALogP 4.51, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NMDOCVFQUCJPCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 578.63, ALogP 5.41, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NMDOCVFQUCJPCA-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 578.63, ALogP 5.41, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NMDOCVFQUCJPCA-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 578.63, ALogP 5.41, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CC=C(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OTSNSLYMBVCSBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 576.62, ALogP 5.32, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ILOHDSABCQRISZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 596.62, ALogP 5.55, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CC=C(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IYQFCGUDRHCJNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 594.61, ALogP 5.46, HBA 5, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(Cc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: NRFHGZHDBILTJF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.66, ALogP 5.49, HBA 5, HBD 2, PSA 91.4, QED 0.32
Compound (SMILES): Cc1ccc(CC2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIKey: DVAUCZYGVGVZMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH-induced activity by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 606.69, ALogP 5.8, HBA 5, HBD 2, PSA 91.4, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1.Cl
InChIKey: IOLSDGHUILRCBE-QFHYWFJHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 18550 nM (pChEMBL 4.730000019073486)
Descriptors: MW 337.42, ALogP 4.07, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCN(C)c1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1.Cl
InChIKey: WBCCRWRDYFNQPC-NSPIFIKESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 323.39, ALogP 3.68, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCN(C)c1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1.Cl
InChIKey: XPZHNHHFJXEOBA-QFHYWFJHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 337.42, ALogP 4.07, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: PWTBSBNKRNVJES-FTPOTTDRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.34, ALogP 2.99, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: PKEIVOAMZWLLFT-NSPIFIKESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 323.39, ALogP 3.77, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: CNVNSWIHYSHBPE-XHIXCECLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 309.37, ALogP 3.38, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CCCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: SLIXVIAYMLDAOW-NSPIFIKESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as H2O2 production by Amplex Red reagent-based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.39, ALogP 3.77, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1ccc(O)c(Cl)c1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIKey: OPALZHQMUWJZMW-YCRPNKLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.97, ALogP 3.6, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): CCOc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
InChIKey: DEFLCPSFZIHYEF-GAJHUEQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.58, ALogP 3.35, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
InChIKey: UICGCQDWRACUBV-MHECFPHRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.6, ALogP 3.74, HBA 5, HBD 1, PSA 73.32, QED 0.71
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1
InChIKey: FHKOQJIBPGTNPG-UQBPGWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 473.61, ALogP 4.22, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1cccc(-c3ccccc3Cl)c1)CNS(=O)(=O)N2c1cccc(F)c1
InChIKey: ZNJPYGAZHWKTMZ-AFMDSPMNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.04, ALogP 5.22, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: CVPXZTQJPHYLAQ-YADARESESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 461.6, ALogP 4.03, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CCN1C[C@]2(CCN(Cc3cccc(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)S1(=O)=O
InChIKey: WNTZNMGYVTUUFE-NBGIEHNGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.63, ALogP 4.42, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: LKFLONPUNYWUSP-HFZDXXHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.66, ALogP 4.81, HBA 4, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ccncc2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: JBBICBSNEXRPNM-RBISFHTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.66, ALogP 5, HBA 5, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: WMNYPMGMKRSEED-RBISFHTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 524.66, ALogP 5, HBA 5, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: CPNYKYVZIZDRFM-KDYSTLNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 525.65, ALogP 4.4, HBA 6, HBD 0, PSA 78.87, QED 0.47
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2nccs2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: HZDBHXACFJDRIT-RXFWQSSRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 530.69, ALogP 5.06, HBA 6, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncco2)S(=O)(=O)N3c2cccc(F)c2)c1
InChIKey: XZOORKHGEHGJDG-RXFWQSSRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 > 10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 514.62, ALogP 4.6, HBA 6, HBD 0, PSA 79.12, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)cc1
InChIKey: LLNXXQVRQUGWJV-GAJHUEQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 460.58, ALogP 3.2, HBA 4, HBD 1, PSA 72.96, QED 0.76
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1ccc3[nH]ccc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIKey: DIZVQZJZOKIMBX-GAJHUEQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.56, ALogP 3.73, HBA 3, HBD 1, PSA 59.65, QED 0.67
Compound (SMILES): CCc1n[nH]c2ccc(CN3CC[C@@]4(C[C@@H]3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12
InChIKey: FUWIMDVZJVRXTN-BXKMTCNYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 471.6, ALogP 3.68, HBA 4, HBD 1, PSA 72.54, QED 0.63
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1ccc(O)cc1)CN(C)S(=O)(=O)N2c1cccc(F)c1
InChIKey: MYMDKNMEPUYDBL-HRAATJIYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.52, ALogP 2.95, HBA 4, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): C[C@H]1C[C@]2(CCN1Cc1ccccc1)CNS(=O)(=O)N2c1cccc(F)c1
InChIKey: JTQJHALTNLOPJB-OXJNMPFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 389.5, ALogP 2.9, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIKey: YEHAWYCEGPOXCV-HRAATJIYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 99300 nM (pChEMBL 4)
Descriptors: MW 419.52, ALogP 2.91, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIKey: OXUOUFYCNLPKRL-HTAPYJJXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.55, ALogP 3.3, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(C)Oc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIKey: CYNJHNQWUQFBEA-FDDCHVKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 447.58, ALogP 3.69, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIKey: KMPNAVMNUBHZKH-FDDCHVKYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using K(biotin)RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by ELISA
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 447.58, ALogP 3.69, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC(C)COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIKey: GXSVXHVEJOLLKJ-YADARESESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1-mediated sAPPbeta production in human H4 cells expressing APP 695 after 18 hrs by ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 461.6, ALogP 3.94, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1ccccn1
InChIKey: BPJGFFDQQBQVCF-RMKNXTFCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 242.25, ALogP 2.87, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(O)c1ccc(/C=N/c2cccc3ccccc23)cc1
InChIKey: UCDJEHKAYIOQKQ-XDHOZWIPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 275.31, ALogP 4.29, HBA 2, HBD 1, PSA 49.66, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: RMXDKNRWGSYRIQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 16080 nM (pChEMBL 4.789999961853027)
Descriptors: MW 296.15, ALogP 4.26, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1ccc(C)c(/N=C/c2cccc(O)c2O)c1
InChIKey: VHKRLPXBEAQHRH-CXUHLZMHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 17750 nM (pChEMBL 4.75)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): c1ccc2c(c1)Nc1nc3ccccc3nc1O2
InChIKey: DVVDOLPZDYBCBZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21(DE3) using L-dihydroorotate as substrate after 10 mins by DCIP dye reduction assay
Measurement: IC50 = 18280 nM (pChEMBL 4.739999771118164)
Descriptors: MW 235.25, ALogP 3.48, HBA 4, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(Cl)c2)C1
InChIKey: RPQPNGLFYHFUKB-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.9, ALogP 3.09, HBA 7, HBD 1, PSA 85.27, QED 0.65
Compound (SMILES): CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)cc2)C1
InChIKey: HJOWYZGUAOZDDK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.47, ALogP 2.17, HBA 8, HBD 1, PSA 109.06, QED 0.67
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCCCC1
InChIKey: BMFWLUBVCWJSQR-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 2.78, HBA 5, HBD 1, PSA 66.81, QED 0.95
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(F)C1
InChIKey: SNDVZFPXFOMJIC-NFJWQWPMSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.38, ALogP 2.34, HBA 5, HBD 1, PSA 66.81, QED 0.94
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC1
InChIKey: HHUIZTKBJYLHHK-SNVBAGLBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 287.37, ALogP 2, HBA 5, HBD 1, PSA 66.81, QED 0.94
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCc2c(Cl)cccc2C1
InChIKey: IKOBVJWANOZDQW-CYBMUJFWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.91, ALogP 4.01, HBA 5, HBD 1, PSA 66.81, QED 0.72
Compound (SMILES): Cc1cccc(C2CCCN([C@H](C)c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1
InChIKey: VKFPWZLNKLOFMP-DUSLRRAJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.55, ALogP 4.48, HBA 5, HBD 1, PSA 66.81, QED 0.69
Compound (SMILES): C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CCC(c2ccccc2)C1
InChIKey: DXZBQYCXLSGSRO-LDCVWXEPSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.49, ALogP 3.79, HBA 5, HBD 1, PSA 66.81, QED 0.75
Compound (SMILES): COc1ccccc1OC1CCN([C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)C1
InChIKey: ZEZNUIVVJLKEHG-LDCVWXEPSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A using [3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.52, ALogP 3.46, HBA 7, HBD 1, PSA 85.27, QED 0.65
Compound (SMILES): O=C(O)[C@@H](C[C@@H](F)C(=O)O)CP(=O)(O)O
InChIKey: SJIJEWUUIKDXIM-IUYQGCFVSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)[C@H](C[C@H](F)C(=O)O)CP(=O)(O)O
InChIKey: SJIJEWUUIKDXIM-DMTCNVIQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)C(F)CC(CP(=O)(O)O)C(=O)O
InChIKey: SJIJEWUUIKDXIM-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)[C@H](C[C@@H](F)C(=O)O)CP(=O)(O)O
InChIKey: SJIJEWUUIKDXIM-QWWZWVQMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(O)[C@@H](C[C@H](F)C(=O)O)CP(=O)(O)O
InChIKey: SJIJEWUUIKDXIM-IMJSIDKUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 244.11, ALogP -0.32, HBA 3, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): O=C(N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O)N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: SDEPYJBVWCWBDM-ZRNYENFQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to NAALADase
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 500.5, ALogP 1.86, HBA 5, HBD 6, PSA 190.33, QED 0.22
Compound (SMILES): c1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: QGPJNUIJAGMDMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 203.29, ALogP 1.13, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Clc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: GKNSLBAHDKWDHQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.83, ALogP 4.54, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Fc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1
InChIKey: OHTDTNHLFFCQRH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.37, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1cncc(C2=CC3CNCC(C2)C3)c1
InChIKey: TWVKXXKMLUVNDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 322.41, ALogP 3.9, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): C1=C(c2ccc3nccnc3c2)CC2CNCC1C2
InChIKey: HGGAFEZREIVLAZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 5736 nM (pChEMBL 5.239999771118164)
Descriptors: MW 251.33, ALogP 2.64, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1ccc(C2=CC3CNCC(C2)C3)nn1
InChIKey: BEXHXBAKDDOWBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as increase in calcium flux by FLIPR
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 235.72, ALogP 2.14, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): C1=C(c2cnccn2)CC2CNCC1C2
InChIKey: ACHWGHFEAPJMKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 201.27, ALogP 1.49, HBA 3, HBD 1, PSA 37.81, QED 0.75