lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-4-beta-4 nAChr in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin) in presence of [gamma33P]-ATP and ATP by ELISA method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 576.63, ALogP 5.39, HBA 8, HBD 2, PSA 99.17, QED 0.29
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: UVTIJQDSGQQUDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 384.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BKIXSCDBYYIHQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: IHDXFSAXAJRBOG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4F)c3)cnc2n1
InChIKey: ILFZZMYJRPZIPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 366.37, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.6
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: LLHQBHOWDZNCNK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: NTEUDQFHQWGEBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: IQKMZIHHJYCEKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12
InChIKey: URNMUIDFWOJTPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn by luminescence based kinase assay
Measurement: Ki = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 510.43, ALogP 6.54, HBA 6, HBD 1, PSA 82.99, QED 0.22
Compound (SMILES): CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
InChIKey: TYUMAYSMJLPFAN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): O=C(O)COc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: DNCXPYGCTRGWJY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.35, ALogP 2.42, HBA 8, HBD 2, PSA 115.05, QED 0.54
Compound (SMILES): O=C(O)/C=C\c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: QEQDTPMQMKDYJW-FLIBITNWSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.36, ALogP 3.05, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): O=C(O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIKey: LCIMOJQEZXDWTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 381.35, ALogP 3.34, HBA 8, HBD 3, PSA 139.51, QED 0.4
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nnn(-c4ccccc4)c3n2)CC1
InChIKey: HZRMFYAOISJZBB-AULYBMBSSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 310.36, ALogP 1.93, HBA 7, HBD 2, PSA 88.75, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C(C)C2)c1
InChIKey: LBCGZHCUSUIQSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as beta-casein level by RKO-cell based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 420.52, ALogP 2.77, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1
InChIKey: WQYYMPPWOSESOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.49, ALogP 2.08, HBA 8, HBD 1, PSA 96.62, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCOCC4)sc23)c(F)c1
InChIKey: OWCRGMTXRLQPSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 550.64, ALogP 4.76, HBA 7, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CN(C)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: FVIIFUOCWXBFMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 508.6, ALogP 4.99, HBA 6, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: NXEYJEPOEMMBPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 536.65, ALogP 5.77, HBA 6, HBD 2, PSA 83.56, QED 0.28
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1
InChIKey: CBZHOVUXXVXVNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.06, ALogP 4.68, HBA 6, HBD 4, PSA 127.93, QED 0.22
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NS(=O)(=O)Cc4ccc(Cl)c(Cl)c4)c3)n2)c1
InChIKey: OCBCSZRKQIGAFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 634.55, ALogP 6.5, HBA 7, HBD 4, PSA 155.75, QED 0.14
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): C[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C/C=C\CCC(N)=O
InChIKey: CTSOUSRCWCZQCB-KSANXNSWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.59, ALogP 0.07, HBA 5, HBD 5, PSA 159.49, QED 0.35
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1
InChIKey: ZCCQJRPGTUXMST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.01, ALogP 4.76, HBA 5, HBD 2, PSA 74.49, QED 0.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: RFGAANHNJBCQAS-LFUPQXEOSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 529.64, ALogP 0.41, HBA 6, HBD 6, PSA 179.72, QED 0.27
Compound (SMILES): Cc1cc(CN2CCN(C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: CZEDAPGUDUPBHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.6, ALogP 4.42, HBA 5, HBD 2, PSA 74.49, QED 0.55
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1
InChIKey: RLVHHMUTZQQOFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 454.58, ALogP 3.98, HBA 6, HBD 2, PSA 98.28, QED 0.55
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1ccccc1C(F)(F)F
InChIKey: CKRIFUKNNIFAOQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.28, ALogP 5.19, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIKey: MNSSEMZFKILJRI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.18, ALogP 5.47, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1Cl
InChIKey: SKWYKJHAARIWNY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 304.18, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl
InChIKey: VGOLVRGGNCUZHH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.07, ALogP 5.76, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2Br)nnc1-c1ccccc1C(F)(F)F
InChIKey: MBOZUGMFGFMJRX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.18, ALogP 4.93, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: BEYDVFUQKWNRPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.38, ALogP 2.97, HBA 7, HBD 2, PSA 105.82, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1
InChIKey: LCBPOSVOPCDBGG-JOCQHMNTSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 329.36, ALogP 2.84, HBA 7, HBD 3, PSA 113.21, QED 0.57
Compound (SMILES): c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: QVWXPISCAWQJJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 288.31, ALogP 2.95, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3nnn(-c4ccccc4)c3n2)cc1
InChIKey: SRUYEOQJIXGTDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 332.32, ALogP 2.65, HBA 7, HBD 2, PSA 105.82, QED 0.59
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)cc1C
InChIKey: JETDMJVXCWIDCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as beta-casein level by RKO-cell based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.52, ALogP 2.69, HBA 7, HBD 1, PSA 87.39, QED 0.59
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QHBZVLDXKCSSNW-VQTJNVASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 489.59, ALogP 1.47, HBA 7, HBD 1, PSA 99.62, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: LVQQMUZNNNCVGV-AREMUKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 549.69, ALogP 4.07, HBA 6, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): CNC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: OEVGHYJRUBAZDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 494.57, ALogP 4.64, HBA 6, HBD 3, PSA 92.35, QED 0.34
Compound (SMILES): COC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: HWTXIWLPSDZEKV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.56, ALogP 5.07, HBA 7, HBD 2, PSA 89.55, QED 0.29
Compound (SMILES): NC(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: YGNICMCKWLGMLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.55, ALogP 4.38, HBA 6, HBD 3, PSA 106.34, QED 0.35
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)c1
InChIKey: SJDILUBLGOUKNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 633.03, ALogP 7.57, HBA 6, HBD 5, PSA 150.71, QED 0.12
Compound (SMILES): O=C1NCCN1CCNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c2)n1
InChIKey: NTUPINFPCXIWMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 627.56, ALogP 5.1, HBA 7, HBD 4, PSA 145, QED 0.18
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)c2)n1
InChIKey: WFHIMRZMKUCYOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 529.45, ALogP 5.7, HBA 6, HBD 3, PSA 112.66, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: VADNNPZELPREQB-GIORXHJXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.64, ALogP 0.71, HBA 5, HBD 5, PSA 159.49, QED 0.32
Compound (SMILES): CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1
InChIKey: BMPPBAASXPGLJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 3.86, HBA 5, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1
InChIKey: ZRGXLBUGKXOXHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.55, ALogP 3.59, HBA 6, HBD 2, PSA 98.28, QED 0.57
Compound (SMILES): CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1
InChIKey: UAEARXVVDWXLHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 449.99, ALogP 4.37, HBA 5, HBD 2, PSA 74.49, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(F)cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIKey: VAGOISNPRZPGOX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.72, ALogP 4.96, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIKey: AGZNKNKKQJFMDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 337.73, ALogP 4.82, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1Br
InChIKey: DJHDWMXPENBKGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.63, ALogP 4.57, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cn1c(-c2ccccc2OC(F)(F)F)nnc1-c1ccccc1C(F)(F)F
InChIKey: DPCGGPAAWMXMJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 387.28, ALogP 5.07, HBA 4, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): O=C1CN(c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc2N1
InChIKey: SKRVVXGFPQYDSS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 361.36, ALogP 3.01, HBA 6, HBD 3, PSA 107.45, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: YKPWNVMTPYXVRJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 307.31, ALogP 3.87, HBA 6, HBD 2, PSA 92.98, QED 0.55
Compound (SMILES): COc1nn(-c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc12
InChIKey: IPFUBIOOTDDKBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.36, ALogP 3.27, HBA 7, HBD 2, PSA 102.16, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(Cl)nn(-c4ccccc4)c3n2)cc1
InChIKey: DQKGUOVMKYKFNV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.78, ALogP 3.91, HBA 6, HBD 2, PSA 92.93, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2ccc(O)cc2)cc1
InChIKey: IDSGPTAKWHAXDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 502.52, ALogP 5.06, HBA 7, HBD 2, PSA 122.33, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)c4ccco4)sc23)c(F)c1
InChIKey: JENNUAZOMOUEKD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.59, ALogP 6.11, HBA 7, HBD 2, PSA 93.46, QED 0.19
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 channel expressed in CHO cells assessed as blockade of agonist-induced whole cell conductance by electrophysiology
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC(O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: BHSQJJXTIHCAAO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 481.57, ALogP 5.34, HBA 6, HBD 3, PSA 83.48, QED 0.32
Compound (SMILES): CSc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIKey: DYBYBSJVJPDSSC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.62, ALogP 6.01, HBA 6, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZTZSKHGZPQXQKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 626.04, ALogP 6.16, HBA 6, HBD 5, PSA 139.96, QED 0.15
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIKey: ZIRQSEOPGSAMHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 527.94, ALogP 6.77, HBA 5, HBD 4, PSA 107.62, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCC3)cc2F)cc1
InChIKey: XVTXDYYRTNAOLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.44, ALogP 3.93, HBA 4, HBD 2, PSA 71.25, QED 0.66
Compound (SMILES): CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1
InChIKey: BCXCWJVLSDITQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.57, ALogP 4.03, HBA 5, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): N#Cc1cc(CN2CCC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: MGOAWIRTPOOEAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.46, ALogP 3.66, HBA 5, HBD 2, PSA 95.04, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCC3)cc2Cl)cc1
InChIKey: OULIGAYAPLLJJB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.89, ALogP 4.44, HBA 4, HBD 2, PSA 71.25, QED 0.63
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCCc2ccccc21)c1ccsc1
InChIKey: QSSYRFOLGZMPLN-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 2.94, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1C=COc2ccccc21)c1ccsc1
InChIKey: FYGDANPUVIMKMO-SUMWQHHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 2.86, HBA 4, HBD 1, PSA 55.56, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1C=CCCC1)c1ccsc1
InChIKey: KLAPRIKTPASOCO-GXTWGEPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.38, ALogP 2.1, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc2C1)c1ccsc1
InChIKey: QUKVPZYBMYBTQO-FUHWJXTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 2.55, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)C1NCc2ccccc21)c1ccsc1
InChIKey: RGPDAGIHVSVOQP-BDBMTWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.41, ALogP 2.38, HBA 4, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-QPPBQGQZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): Cn1c(=O)c2cnc(Nc3ccc(C(=O)O)cc3)nc2n1-c1ccccc1
InChIKey: VXPGSWUSBILLRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 361.36, ALogP 2.56, HBA 7, HBD 2, PSA 102.04, QED 0.58
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccccc3)n2)cc1
InChIKey: FBCBXRZGCIFZMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 374.32, ALogP 4.68, HBA 5, HBD 3, PSA 87.14, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIKey: OZSYMOFAQHDNQJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 324.31, ALogP 3.8, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(C3C=NN=N3)c(Nc3ccccc3)n2)cc1
InChIKey: CSPLUAPBXKCAEC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.38, ALogP 4.15, HBA 8, HBD 3, PSA 124.22, QED 0.6
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: NDECJXFIPXCRJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 491.54, ALogP 5.24, HBA 6, HBD 2, PSA 81.71, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIKey: DNBVMOXDARBOEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.52, ALogP 5.28, HBA 5, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): C[N+]1(C)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: OSKIBTUMPHFWJH-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 436.68, ALogP 5.05, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: DYKWWNCEKVABFK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 646.96, ALogP 8.13, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): CN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.Cl.Cl
InChIKey: BTQDJTLGMUWWAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.61, ALogP 4.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): Cc1cc(CN2CCC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: YMHZFVXMJBMNAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.47, ALogP 4.1, HBA 4, HBD 2, PSA 71.25, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N[C@@H]1CCCc2ccccc21
InChIKey: RPWRCPNRVFIHNA-IKOFQBKESA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.63, ALogP 6.93, HBA 3, HBD 1, PSA 34.15, QED 0.45
Compound (SMILES): Cc1ccc2ccccc2c1-c1nnc(-c2ccccc2C(F)(F)F)n1C
InChIKey: VMCSHTAQJOUXFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 367.37, ALogP 5.63, HBA 3, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): N#Cc1cccnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: ZQPGFKNMOSRNOQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 314.35, ALogP 3.45, HBA 4, HBD 2, PSA 91.8, QED 0.72
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: XCUFOYFDVQBJRW-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): C=C(F)CN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: CMSMRUGCRICBLQ-WCQYABFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 1.91, HBA 3, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C=C(F)CN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: WDJLGAAWPRVZRR-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 1.92, HBA 4, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): C#CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: QRBKUYBUQLQJEH-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.4, ALogP 1.07, HBA 4, HBD 1, PSA 55.56, QED 0.76
Compound (SMILES): C#CCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: BIHDNMFWZMAKEI-WCQYABFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.35, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): O=C(O)c1ccc(Nc2ncc(-c3ccncc3)c(Nc3ccccc3)n2)cc1
InChIKey: SPKWZTCHOCXSNL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 383.41, ALogP 4.72, HBA 6, HBD 3, PSA 100.03, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3)n2)cc1
InChIKey: WMSHTIRWIOFMAY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.32, ALogP 3.57, HBA 7, HBD 3, PSA 130.28, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCOCC1
InChIKey: SKESCCUPXYWQLU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 453.55, ALogP 3.52, HBA 8, HBD 1, PSA 97.31, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCSCC1
InChIKey: JNZUNNSERZOGEH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.62, ALogP 4.23, HBA 8, HBD 1, PSA 88.08, QED 0.47
Compound (SMILES): O=C(O/N=C/c1ccc(O)cc1)C1CCCCC1
InChIKey: YWZBYSBZDQWXGQ-XNTDXEJSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity using L-dopachrome methyl ester as substrate measured for 20 secs
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.29, ALogP 2.85, HBA 4, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(O)cc4)oc3C)cc2)cc1
InChIKey: RIPSACORXYUVGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR alpha in human HEK cells by transactivation assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 532.55, ALogP 5.07, HBA 8, HBD 2, PSA 131.56, QED 0.27
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3CO)cc2)cc1
InChIKey: SZQYQVHETQTNHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 532.55, ALogP 4.55, HBA 8, HBD 2, PSA 131.56, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PBLNJFVQMUMOJY-JXZOILRNSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA (unknown origin) using pNP-O-GlcNAc as substrate assessed as inhibition constant incubated for 30 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.33, ALogP -0.83, HBA 8, HBD 5, PSA 149.71, QED 0.35
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: PUAPBDKIOINQTP-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 473.6, ALogP 2.5, HBA 6, HBD 0, PSA 79.39, QED 0.59
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1OC2
InChIKey: ZXSGLSUAYLGASU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.29, ALogP 4.11, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N[C@H]1CCCc2ccccc21
InChIKey: RPWRCPNRVFIHNA-SKCDSABHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.63, ALogP 6.93, HBA 3, HBD 1, PSA 34.15, QED 0.45
Compound (SMILES): CN(CCCN(C)CCCC(O)(c1ccccc1)c1ccccc1)CCCC(O)(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: WKQSRKXBSJVAPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 550.79, ALogP 6.67, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CCC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: RASOSRDDYBIKOY-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 580.86, ALogP 6.96, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): Cl.Cl.OC(CCCN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VNPBUFXHTACLEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 616.89, ALogP 7.84, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3S(C)(=O)=O)n2C)ccc2ccc(Cl)cc12
InChIKey: XPWYDHMUYFJZEX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 427.91, ALogP 4.37, HBA 6, HBD 0, PSA 74.08, QED 0.48
Compound (SMILES): Cn1c(-c2cc3ccccc3cc2Cl)nnc1-c1ccccc1C(F)(F)F
InChIKey: POYZNCSBPDZNDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 387.79, ALogP 5.97, HBA 3, HBD 0, PSA 30.71, QED 0.42
Compound (SMILES): COc1c(-c2nnc(-c3ccccc3C(F)(F)F)n2C)cc(Cl)c2ccccc12
InChIKey: WKSQNQABLSQCGP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.82, ALogP 5.98, HBA 4, HBD 0, PSA 39.94, QED 0.41
Compound (SMILES): COCCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: XTOFIVJPRPHPAF-WCQYABFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.38, ALogP 1.07, HBA 4, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1-c1ccc2ccc(Cl)cc2c1O
InChIKey: YWPFKHMYRTUAIW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.79, ALogP 5.68, HBA 4, HBD 1, PSA 50.94, QED 0.47
Compound (SMILES): C=CCN(C(=O)[C@@]1(c2ccsc2)C[C@H]1CN)C1CC1
InChIKey: PUKHAHUSCTVYAW-SWLSCSKDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.41, ALogP 2.14, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): C#CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: OMTGXKFSSPIPRK-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 274.39, ALogP 1.61, HBA 3, HBD 1, PSA 46.33, QED 0.63
Compound (SMILES): C=CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: RBKMRYYKCJETLF-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.42, ALogP 1.63, HBA 4, HBD 1, PSA 55.56, QED 0.74
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: POGCTVQQHWBYLG-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2cc(F)c(F)cc2F)CC1
InChIKey: FCROUWTVYBCUMB-FVVBACEJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as cAMP release
Measurement: EC50 = 130.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 578.12, ALogP 6.56, HBA 3, HBD 1, PSA 52.65, QED 0.4
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: WZXRZUIDXQFXGL-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 366.46, ALogP 3.25, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: OYKLNAZLUWSWNL-XZOQPEGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 547.67, ALogP 1.53, HBA 8, HBD 1, PSA 108.85, QED 0.48