lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.02692 nM (pChEMBL 10.569999694824219)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.02399 nM (pChEMBL 10.619999885559082)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): COc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): Cc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.03631 nM (pChEMBL 10.4399995803833)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): N#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): COc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.06918 nM (pChEMBL 10.15999984741211)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccccc4c32)N1
InChIKey: SMPPSGXPGZSJCP-FLIBITNWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 295.3, ALogP 0.46, HBA 4, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: VJTZQYXICDNCMU-UNWHFORBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 791.99, ALogP 6.39, HBA 8, HBD 4, PSA 160.13, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
InChIKey: ZZGIOVGHNKXQNY-GONVLDQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1088.43
Compound (SMILES): CN1CCC[C@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-RNFRBKRXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1cc2c(cc1O)CCN1CC=C3C=C[C@H](OC)C[C@]321
InChIKey: BDIVMECULLJBMU-KSSFIOAISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 75 mins by liquid scintillation spectrometry
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.37, ALogP 2.37, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): CCOc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Brc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): COc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): Cc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): N#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): COc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc12
InChIKey: BOPIEFLHGAQWGB-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.93, ALogP 3.94, HBA 7, HBD 3, PSA 87.37, QED 0.53
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
InChIKey: ITFLOJJAVYXCTM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2o1
InChIKey: CTRIJHIVZHRDHX-CMOCDZPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% HSA by fluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.9, QED 0.44
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
InChIKey: ZITKTAJHKVYGTC-UTCJRWHESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 403.03, ALogP 0.83, HBA 4, HBD 4, PSA 112.37, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: VJTZQYXICDNCMU-UNWHFORBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 791.99, ALogP 6.39, HBA 8, HBD 4, PSA 160.13, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
InChIKey: ZZGIOVGHNKXQNY-GONVLDQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1088.43
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: VJTZQYXICDNCMU-UNWHFORBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 791.99, ALogP 6.39, HBA 8, HBD 4, PSA 160.13, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
InChIKey: ZZGIOVGHNKXQNY-GONVLDQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1088.43
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: VJTZQYXICDNCMU-UNWHFORBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 791.99, ALogP 6.39, HBA 8, HBD 4, PSA 160.13, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
InChIKey: ZZGIOVGHNKXQNY-GONVLDQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1088.43
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIKey: VJTZQYXICDNCMU-UNWHFORBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 791.99, ALogP 6.39, HBA 8, HBD 4, PSA 160.13, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
InChIKey: ZZGIOVGHNKXQNY-GONVLDQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as effect on C100Flag substrate cleavage
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1088.43
Compound (SMILES): Nc1ccc(O)c2ncccc12
InChIKey: YDEUKNRKEYICTH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)C3CC=CCC23)cc1OC
InChIKey: BKWWNLJWEVOUOL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells
Measurement: Ki = 39119 nM (pChEMBL 4.409999847412109)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-PDZHLSQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIKey: QXJNTMSGRQZRFO-DQZOQLMQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells
Measurement: Ki = 6567 nM (pChEMBL 5.179999828338623)
Descriptors: MW 649.75, ALogP 7.82, HBA 6, HBD 1, PSA 72.39, QED 0.13
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc(Cl)c(Cl)c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JRVIABLHHDFKSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 582.34, ALogP 6.88, HBA 6, HBD 2, PSA 88.26, QED 0.25
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: GNURRCJPQXKFTN-HNRBIFIRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.81, ALogP 6.63, HBA 4, HBD 2, PSA 56.84, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccccc3)cc2)C[C@H](C)N1
InChIKey: XLNMHVBRWVMJDC-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 457.62, ALogP 4.57, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)COc3ccc(F)cc3)cc2)C[C@H](C)N1
InChIKey: JAZXUPQDNGHUCB-SZPZYZBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 475.61, ALogP 4.71, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccncc2)c1=O.Cl
InChIKey: CGPDDBVQKRLDKE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2cccnc2)c1=O.Cl
InChIKey: VKQVTDFFIZYXPN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccn2)c1=O.Cl
InChIKey: IEFGJPQIXIAFPX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 1.3, HBA 7, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccccc3Cl)cc12
InChIKey: XKAXPZKYFSNGLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.7, ALogP 3.47, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)C[C@H](C)N1
InChIKey: MAAFRGFJCFJJAS-SZPZYZBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.06, ALogP 5.39, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)CS(=O)(=O)c3ccccc3)cc2)C[C@H](C)N1
InChIKey: OQGNJLWZKFTRPB-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.68, ALogP 3.97, HBA 5, HBD 1, PSA 69.72, QED 0.5
Compound (SMILES): CC(=O)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: JRBPFIYRAOCGAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.37, ALogP 1.08, HBA 7, HBD 1, PSA 94.16, QED 0.6
Compound (SMILES): Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)[nH]1
InChIKey: SOHDIYAJIQVATR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 1.02, HBA 5, HBD 2, PSA 87.95, QED 0.58
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCO)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: QUMHJHHGEFMRTL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.36, ALogP 0.49, HBA 7, HBD 2, PSA 97.32, QED 0.57
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCCO)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: XTUSDSICDXFRIG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 0.88, HBA 7, HBD 2, PSA 97.32, QED 0.56
Compound (SMILES): C=CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: ZLQOFPCKCSYVKQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 1.68, HBA 6, HBD 1, PSA 77.09, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: KFJCXIOVAGJCKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 344.44, ALogP 2.89, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): Cc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)on1
InChIKey: XDZZEIOBAUKKMP-OYRHEFFESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.6, ALogP 4.03, HBA 5, HBD 1, PSA 61.61, QED 0.59
Compound (SMILES): CCN(CCc1ccccc1)C(=O)c1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIKey: SWCSHYFRURDRBU-PSWAGMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.65, ALogP 5.24, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): C#CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: HZBVRTIFGBGPJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 1.13, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: DRLUVSBLMFMBQU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.39, ALogP 1.06, HBA 8, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCN(C)C)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: ZWDJWTWWEXUUCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.43, ALogP 1.06, HBA 7, HBD 1, PSA 80.33, QED 0.57
Compound (SMILES): Cc1cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc2n1C(C)CO
InChIKey: CWLRKKMZXCWJEO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 1.05, HBA 7, HBD 2, PSA 97.32, QED 0.57
Compound (SMILES): CCn1c(C)cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc12
InChIKey: WZJQITZITRNABL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 1.52, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIKey: AOHCBEAZXHZMOR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.31, ALogP 0.54, HBA 2, HBD 1, PSA 55.92, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: YGTZEUKLDBWBIS-PSWAGMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.67, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Oc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: VRZJRRFRFQRESG-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.65, ALogP 5.36, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccccc4)CC3)cc2)C[C@H](C)N1
InChIKey: ZQBXYQUUWVYTEK-PSWAGMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 482.67, ALogP 5.25, HBA 4, HBD 2, PSA 47.61, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccc(Cl)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: UCGDJSGANNJRLB-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 517.12, ALogP 5.91, HBA 4, HBD 2, PSA 47.61, QED 0.43
Compound (SMILES): CCCn1c(=O)c2c(nc3n(CC)c(C)cn23)n(Cc2ccccc2)c1=O
InChIKey: ABHYOLCRTCYDDO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.4, HBA 7, HBD 0, PSA 66.23, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CCC)c1=O
InChIKey: FTVPXIKSAVTJOH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.63, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CC(C)C)c1=O
InChIKey: ZMSOKXUTNKJYQK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 3.12, HBA 6, HBD 1, PSA 77.09, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(C)c1=O
InChIKey: UKMQTJFZUOZSRV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 0.88, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)[nH]1
InChIKey: UCRWKJWWUYKFAC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 233.23, ALogP -0.48, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccncn4)c4ccccc43)cc1C2
InChIKey: BBWASBWDVJQKBD-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 483.49, ALogP 1.24, HBA 8, HBD 2, PSA 131.22, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCSCC4)c4ccccc43)cc1C2
InChIKey: WMTYFICXHNNNJD-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.6, ALogP 2.53, HBA 7, HBD 2, PSA 105.44, QED 0.53
Compound (SMILES): CCOc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(C(=O)c4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: FSYXVLMRBONNFA-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 513.66, ALogP 5.41, HBA 4, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN3C(=O)C4(CCOCC4)c4ccccc43)cc1C2
InChIKey: MGYGQVKAZWNFAF-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.52, ALogP 1.74, HBA 5, HBD 2, PSA 108.05, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNCc2cc(C(=O)O)c(Nc3ccc(I)cc3F)c(F)c2F)cc1
InChIKey: FHSZADDMYZNJFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to LCK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 590.36, ALogP 4.84, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NC(=O)C[C@H](N)C(=O)NCc1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HKMQIJIERJBQIP-NSHDSACASA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to LCK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.25, ALogP 1.97, HBA 5, HBD 5, PSA 147.54, QED 0.33
Compound (SMILES): Brc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): COc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)N1
InChIKey: BKNPWPRZETXJRA-OYRHEFFESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using phenyl-piperazinyl-methyl-benzyl-resofurin substrate
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 490.63, ALogP 3.91, HBA 6, HBD 2, PSA 65.43, QED 0.55
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: NPVWCAICMFQSJF-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 502.53, ALogP 3.21, HBA 7, HBD 2, PSA 110.91, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccncn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: RIWBPOKEPFFMJB-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 503.52, ALogP 2.6, HBA 8, HBD 2, PSA 123.8, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)n(C2CCOC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: ZBZITUCFAIMGPC-GPIXMLASSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.54, ALogP 2.79, HBA 7, HBD 2, PSA 107.25, QED 0.45
Compound (SMILES): CN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O.Cl
InChIKey: YCFVYJUGRZBNKN-UNRBIGBYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by calcium-flux based assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 550.64, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.46
Compound (SMILES): Cc1csc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIKey: PUMZOGIVDCNTEI-ZGIGLSJSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.62, ALogP 3.88, HBA 6, HBD 2, PSA 86.8, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
InChIKey: KRHBKGFRNLMKSL-JRXWSOMVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to LCK
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.24, ALogP 4, HBA 6, HBD 4, PSA 124.16, QED 0.2
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: LIPBUDUJYLHQGE-HIUVJMHLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to LCK
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 651.79, ALogP 4.73, HBA 6, HBD 3, PSA 124.93, QED 0.18
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIKey: WKDXLOVRIVCWST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 493.46, ALogP 2.78, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): Cc1cc(N2CC[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): N#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: RLWXMWFCYVZNBY-ZRZAMGCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 500.66, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(Cn1c(=O)n(C2CCSCC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: IISUECSUWJMYQX-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.63, ALogP 3.89, HBA 7, HBD 2, PSA 98.02, QED 0.42
Compound (SMILES): O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: HGRHCVKYWPUJJT-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.55, ALogP 3.1, HBA 5, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)c(=O)n2CC(=O)N(C)C
InChIKey: PBWHSDOEPJZMGV-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 538.61, ALogP 2.53, HBA 7, HBD 2, PSA 118.33, QED 0.4
Compound (SMILES): CCCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: KRILJVOCVSUPMA-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 201.27, ALogP 0.55, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6