lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCC(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: PRZIVMZUOGFQQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 396.53, ALogP 3.75, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
InChIKey: ZSSRMARFYVOMRJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.28, ALogP 4.66, HBA 4, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1
InChIKey: ITIUSBGOKOUQFX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.81, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: BJYOBCUGMDKPBM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.36, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): CCN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: KPWMJSHPCOCWOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.38, ALogP 4.74, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CN1CC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)C1
InChIKey: MCFSINLSBPSPNV-JTQLQIEISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.79, ALogP 4.47, HBA 5, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): O=C(/C=C/N1CCc2c(ncnc2NC2CC2)C1)c1ccccc1O
InChIKey: IABGSEADKPXCRQ-CSKARUKUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to human SMARCA4 expressed in BL21 (DE3)-R3-BirA cells by isothermal titration calorimetry
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.4, ALogP 2.51, HBA 6, HBD 2, PSA 78.35, QED 0.65
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: MFIRUHFIDHZFSM-RXGFPQBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) recombinant neuraminidase H275Y mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.38, ALogP -0.29, HBA 4, HBD 7, PSA 168.76, QED 0.18
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: ZJJHFLKRXOBYMQ-UPJWGTAASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) recombinant neuraminidase H275Y mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 346.37, ALogP 0.86, HBA 3, HBD 6, PSA 148.53, QED 0.23
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](NC(=N)N)C1
InChIKey: RCVHOKDIRUQCOA-KFWWJZLASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) recombinant neuraminidase H275Y mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 374.42, ALogP 1.9, HBA 4, HBD 5, PSA 137.53, QED 0.24
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: BDKKMMXHTHOEBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.93, ALogP 3.87, HBA 7, HBD 2, PSA 98.72, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(-c5ccccc5)cc4)c4ccccc34)c(=O)n2C1c1ccccc1
InChIKey: UXLHUPGETZEDBZ-NVMPUMLXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.75, ALogP 6.47, HBA 7, HBD 0, PSA 65.59, QED 0.2
Compound (SMILES): CN1CCN(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)CC1
InChIKey: GEMFAWUXUVGGTE-FCDQGJHFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Activation of wild-type His6-tagged human 15-LOX expressed in Escherichia coli Rosetta DE3 assessed as 15-HpETE formation pre-incubated for 1 min before arachidonic acid substrate addition by cell free assay
Measurement: AC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 428.58, ALogP 4.06, HBA 4, HBD 0, PSA 39.15, QED 0.74
Compound (SMILES): CC1(C)c2cc(Cl)ccc2N(CCc2nnn[nH]2)c2ccc(Cl)cc21
InChIKey: GQPMJOXQJUGJPG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of TREK1 (unknown origin) expressed in Xenopus oocytes assessed as increase in channel currents
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 374.28, ALogP 4.53, HBA 4, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N(C)C)c2)c1
InChIKey: SHROCHYCYLADBD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 1797 nM (pChEMBL 5.75)
Descriptors: MW 256.35, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.91
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCOCC3)c2)c1
InChIKey: ILLMLHPSAJJCTB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins by hemoglobin capture assay
Measurement: Ki = 11570 nM (pChEMBL 4.940000057220459)
Descriptors: MW 298.39, ALogP 1.99, HBA 5, HBD 1, PSA 64.27, QED 0.93
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCN(C)CC3)c2)c1
InChIKey: QJETXLUKROHQMG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.43, ALogP 1.9, HBA 5, HBD 1, PSA 58.28, QED 0.93
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(C3CCN(C)CC3)c2)c1
InChIKey: UTFTUBTWHNJKBO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 20487 nM (pChEMBL 4.690000057220459)
Descriptors: MW 310.45, ALogP 2.96, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: YUXWMCKGSHXUGW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 284.41, ALogP 2.3, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCCN(C)C)c2)c1
InChIKey: TUAXAWZDVAYXFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 16637 nM (pChEMBL 4.78000020980835)
Descriptors: MW 298.43, ALogP 2.65, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: LWMIVHAZFANEFE-CUVUCOTOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Inhibition of recombinant rat GluN1a/GluN2D co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 395.57
Compound (SMILES): Cc1cc(OCCOCCNc2ccc([N+](=O)[O-])c3nonc23)ccc1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODFZMHKCJNEZST-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at eYFP-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cells measured for 90 secs by Fura-2 AM dye based calcium mobilization assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 630.63, ALogP 6.35, HBA 10, HBD 2, PSA 159.08, QED 0.07
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)C(=O)c2ccccc21
InChIKey: UXNNBWHSRNIPJN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs measured after 5 mins by thioflavin-T fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 412.45, ALogP 3.7, HBA 5, HBD 0, PSA 70.83, QED 0.48
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: VGNZCNSIYXPDGN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs measured after 5 mins by thioflavin-T fluorescence assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 484.6, ALogP 6.06, HBA 4, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
InChIKey: LQHDJQIMETZMPH-ZBFHGGJFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.47, ALogP 3.4, HBA 7, HBD 3, PSA 115.62, QED 0.62
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-SFHVURJKSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Uncompetitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using fixed levels of Btn-Ahx-GSRAHSSHLKSKKGQSTSRH-amide as substrate and varying 3HSAM level after 30 mins by scintillation proximity assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): CCN(C(=O)CO)C1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)cc1
InChIKey: GZPIECMFJJLDAB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Binding affinity to SMYD2 (unknown origin) by isothermal colorimetric analysis
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 490.9, ALogP 3.12, HBA 6, HBD 2, PSA 113.55, QED 0.35
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ncccn4)CC3)cc2)C(=O)c2ccccc21
InChIKey: BALUHLXDWKRXCC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs measured after 5 mins by thioflavin-T fluorescence assay
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.27, HBA 6, HBD 0, PSA 66.4, QED 0.5
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIKey: JEYKHDMZDCZJFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): Cc1nccn(-c2ccc(-c3cc4cnc(NC5COC5)nc4n(CC4CCNCC4(F)F)c3=O)c(Cl)c2)c1=O
InChIKey: SNHDCUDTVCJVGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 570, ALogP 3.02, HBA 10, HBD 2, PSA 115.96, QED 0.36
Compound (SMILES): COc1cc2c(cc1O)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: LQKGQMXOOLGDAM-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2822 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.46, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1cc2c(cc1O)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: ZEAXIVSYMLISJH-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2822 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.46, ALogP 3.98, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2ccc(O)cc21
InChIKey: BXAOZDHJHXGRFU-XDHOZWIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4224 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cccc(O)c21
InChIKey: RLSKFCOIMMXSLS-CPNJWEJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc(O)ccc21
InChIKey: PIJDCHBRSITJLS-XDHOZWIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: DPIFFAVGHCOCCC-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2
InChIKey: PBMKYXADBLYWBA-XSFVSMFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: CNIWTTNRVIMZIP-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc3c(cc21)OCO3
InChIKey: VXQFGUJASGKRMS-VXLYETTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 361.44, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cc(OC)ccc4C3=O)CC2)c1
InChIKey: JATSNZSQYDITNU-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4ccc(OC)cc4C3=O)CC2)c1
InChIKey: VRHAQRBXZOTBMX-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of horse serum BuChE using butyrylthiocoline iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3888 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cccc(OC)c4C3=O)CC2)c1
InChIKey: GJQQDXQGUWSLSC-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 17230 nM (pChEMBL 4.760000228881836)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIKey: FPLHVKDUVQOWKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 404.51, ALogP 3.58, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
InChIKey: IARMAQZFHNEVDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.54, ALogP 3.92, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3s2)CC1
InChIKey: PCHGCRMRRUZREQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 441, ALogP 5.25, HBA 5, HBD 1, PSA 53.92, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: RILXDJGPJCVJME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.93, ALogP 4.78, HBA 5, HBD 1, PSA 67.06, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: ADUYXHYSTCIMEO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: NCKUNUUYANLHKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 477.62, ALogP 6.3, HBA 4, HBD 0, PSA 19.37, QED 0.28
Compound (SMILES): O=C(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1nc2ccccc2s1
InChIKey: MWVBXJPHOJRHOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.63, ALogP 6.33, HBA 5, HBD 0, PSA 36.44, QED 0.2
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: ZFSWQSIIELRIID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.95, ALogP 4.87, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: KGFWRFDEYGDLSQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 384.91, ALogP 4.79, HBA 4, HBD 1, PSA 49.5, QED 0.62
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: PCETXEVYTSSFMY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): CCC(C)c1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1
InChIKey: YMJMVVCOCCXSSD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Binding affinity to N-terminally truncated human DHODH (Met30 to Arg396 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.3, ALogP 6.18, HBA 2, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(Cl)cc3)nc2[nH]1
InChIKey: SLZAEQKODIKXMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R/T790M mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 306.78, ALogP 2.67, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(NOCCOCCOCCOCCN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: RXVJKLFGWMBSIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 5803 nM (pChEMBL 5.239999771118164)
Descriptors: MW 982.75, ALogP 5.28, HBA 15, HBD 2, PSA 153.49, QED 0.05
Compound (SMILES): CCOC1(c2ccccc2)SC=C(C)n2c1noc2=O
InChIKey: WDOSFJUFPBCYSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 290.34, ALogP 2.64, HBA 6, HBD 0, PSA 57.26, QED 0.87
Compound (SMILES): CC1=CSC(OCC(F)(F)F)(c2ccccc2)c2noc(=O)n21
InChIKey: VSXVLXGKPWRIGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.31, ALogP 3.18, HBA 6, HBD 0, PSA 57.26, QED 0.86
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)C2CCCCC2)nn1-c1ccc(F)cc1
InChIKey: VHQDBWUQVXLXFT-HXUWFJFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin13 from human APJ receptor expressed in CHOK1 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.55, ALogP 4.85, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIKey: CPULTTQFADDSLA-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin13 from human APJ receptor expressed in CHOK1 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.61, ALogP 5.63, HBA 6, HBD 2, PSA 102.68, QED 0.34
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: DJAUDRYHVNOPNC-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 26.33 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.81, ALogP 3.22, HBA 7, HBD 3, PSA 114.47, QED 0.57
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: QTDAKIJYNHGZGQ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 53.16 nM (pChEMBL 7.269999980926514)
Descriptors: MW 551.96, ALogP 5.19, HBA 8, HBD 3, PSA 123.7, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: APEBZRPPOOOJJN-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 126.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.27, ALogP 3.19, HBA 7, HBD 3, PSA 114.47, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: KIKYDYDKITYLHU-UGSOOPFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.46, ALogP 3.25, HBA 7, HBD 3, PSA 114.47, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCC4CC4)c(Cl)c3)c2cc1NC(=O)[C@@H]1COC(=O)N1
InChIKey: ZRBZFNJBNHOGKU-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 80.84 nM (pChEMBL 7.090000152587891)
Descriptors: MW 497.94, ALogP 4.26, HBA 8, HBD 3, PSA 123.7, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCN2CCCCC2)CO1
InChIKey: PABOJZLNADUBBE-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 332.6 nM (pChEMBL 6.480000019073486)
Descriptors: MW 528.97, ALogP 4.08, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)CO1
InChIKey: BFRZHSWXTMOYRY-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 58.73 nM (pChEMBL 7.230000019073486)
Descriptors: MW 544.97, ALogP 3.31, HBA 9, HBD 3, PSA 126.94, QED 0.35
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@H]1COC(=O)N1
InChIKey: QTDAKIJYNHGZGQ-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 551.96, ALogP 5.19, HBA 8, HBD 3, PSA 123.7, QED 0.26
Compound (SMILES): CCOC1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O
InChIKey: NOUNNUKHTXRANT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.37, ALogP 2.65, HBA 7, HBD 0, PSA 66.49, QED 0.86
Compound (SMILES): CCOC1(c2ccccc2)Sc2ccccc2-n2c1noc2=O
InChIKey: MSZDDEBDBYXWHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CCOC1(c2ccc(OC)cc2)Sc2ccccc2-n2c1noc2=O
InChIKey: NFLRTHKJRLAVGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.4, ALogP 3.18, HBA 7, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1ccc(C2(OCC(F)(F)F)Sc3ccccc3-n3c2noc3=O)cc1
InChIKey: AWBSGIHJNCVFLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 410.37, ALogP 3.72, HBA 7, HBD 0, PSA 66.49, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2
InChIKey: SSNKBYPYCIBWEY-VXLYETTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 39670 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2
InChIKey: SVXQNAFUZDCNTM-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 391.47, ALogP 4, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)cnc3c2OCO3)ccn1)C1CC1
InChIKey: WJASKODGMHBDFO-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human recombinant GST-tagged ALK1 expressed in baculovirus by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 332.75, ALogP 2.95, HBA 6, HBD 2, PSA 85.37, QED 0.89
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC2CCCCC2C1
InChIKey: RBFYBWMYGDMWMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.47, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1Cc2ccccc2C1
InChIKey: CXXWGJNYYONTKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.39, ALogP 3.08, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1c[nH]c3ccccc13)C2
InChIKey: PVACCLSEBPABQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc2c(c1)CC(CCN1CCc3ccccc3C1)C2
InChIKey: CPKFIRXOQTXZFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 295.4, ALogP 3.99, HBA 1, HBD 0, PSA 3.24, QED 0.83
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIKey: ABCIREFWVKRPQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 283.39, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: IGFGCXFWCJJKGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 285.36, ALogP 3.65, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Fc1ccc(SCCCN2CCc3ccccc3C2)cc1
InChIKey: FNLVWLRQYHPJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 301.43, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cl.[O-][S+](CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: SRFCBJJAFYPLSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: NMALCZJKSYZTRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.37, ALogP 3.85, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: KAHXPONUPROIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: JPXQQLVVAAHNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.39, ALogP 3.58, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: HNPAUMYBQXZAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.41, ALogP 2.81, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: SQGWMVXOYSHVTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIKey: WTLKEIKBWCDFDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 295.38, ALogP 3.41, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: HKUPNFQZELWUIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 313.83, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cl.O=C1CCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: OHSPZARRXMRPNS-MIRNQTQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.8, ALogP 2.38, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cl.O=C1CCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: UJKQHXXKNOPVPZ-KYLFUZKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.83, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C1NCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: BALZOYHHBVRKSZ-NXCSSKFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 341.81, ALogP 2.17, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): Cl.O=c1ccccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: OMLNMFMFOPKHMJ-KYLFUZKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.79, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): Cl.O=c1cccnn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: RAGSPMSOSRCRII-MIRNQTQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.78, ALogP 2.01, HBA 5, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): Cl.O=C(O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O
InChIKey: ZAUIAMCSIMKMJX-MIRNQTQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.8, ALogP 2.32, HBA 5, HBD 2, PSA 80.56, QED 0.85
Compound (SMILES): Cl.O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: ONCXYSPAUAMJLR-MIRNQTQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.83, ALogP 1.8, HBA 7, HBD 2, PSA 97.72, QED 0.69
Compound (SMILES): Cl.O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1
InChIKey: VVBVSAHPLAVUMM-MIRNQTQTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.83, ALogP 1.96, HBA 7, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): Cc1nnc(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1.Cl
InChIKey: DPQNMUAKGUEEEW-DJKAKHFESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.87, ALogP 2.71, HBA 6, HBD 2, PSA 84.83, QED 0.68
Compound (SMILES): COC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O.Cl
InChIKey: DKYROPSEFKOOAQ-KYLFUZKPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as [3H]-dopamine reuptake incubated for 60 mins measured after 30 mins by topcount method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.83, ALogP 2.4, HBA 6, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
InChIKey: JPUWTGYAJVCPPC-XLFHBGCDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 445.84, ALogP 3.61, HBA 7, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C
InChIKey: VDYDWBHVRSRTJM-BZQUYTCOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus infected insect cells preincubated for 5 mins followed by ATP addition for 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.99, ALogP 5.58, HBA 8, HBD 3, PSA 123.7, QED 0.24
Compound (SMILES): O=C(O)c1c[nH]cc(O)c1=O
InChIKey: RIKZGVQHLMKRBE-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 155.11, ALogP -0.22, HBA 3, HBD 3, PSA 90.39, QED 0.52