lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4ccnc(C(F)(F)F)c4)C3)c(N)c21
InChIKey: LFAXDRJGHOEBPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.36, ALogP 1.58, HBA 7, HBD 2, PSA 101.96, QED 0.66
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CN2CCOCC2)c1.Cl
InChIKey: UXWZQYAMEXOHMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 1.11, HBA 5, HBD 1, PSA 62.24, QED 0.9
Compound (SMILES): COc1cc(C2CC(=O)Oc3c2ccc(O)c3O)ccc1O
InChIKey: WIMGVDLHIAPOJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 10938 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.28, ALogP 2.25, HBA 6, HBD 3, PSA 96.22, QED 0.45
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIKey: FIUCLBJMUGCQTF-LLVKDONJSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B (146 to 506 residues) (unknown origin) using [3H]-cGMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.85, ALogP 4.06, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): Oc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1
InChIKey: MESYXTDMWTWQNS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 319.41, ALogP 3.77, HBA 4, HBD 3, PSA 57.18, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nnc(C2(c3ccccc3)CC2)s1)c1cc(F)cc(F)c1
InChIKey: DTAVYTSTQVMOGD-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Reversible inhibition of recombinant human KAT2 assessed as reduction in kynurenic acid formation using L-kynurenine as substrate by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 3.7, HBA 5, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC/C2=C\C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: OEBVTZIBUCAURG-ZRDIBKRKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 435.85, ALogP 2.79, HBA 6, HBD 1, PSA 140.68, QED 0.33
Compound (SMILES): Cc1nc(-c2cc(F)c(-c3ccco3)c(F)c2)c(Cc2ccccc2OCCC[C@@H](C)CC(=O)O)s1
InChIKey: OFQLTFPGWVUUBB-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.59, ALogP 7.52, HBA 5, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): O=C(O)c1cccc(OCc2ccccc2)c1
InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.25, ALogP 2.96, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(-c2ccccc2)c1
InChIKey: YMVRZHSCMYUVMA-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 388.48, ALogP 2.91, HBA 6, HBD 3, PSA 110.16, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NC1CC1)c1sc(=O)n(C)c1-2
InChIKey: VKELFTRFLNYJJI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.98, ALogP 4.34, HBA 6, HBD 1, PSA 72.69, QED 0.61
Compound (SMILES): CC(C)C[C@@H](NC(C)C(F)F)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: XBPACUGUXSJCLG-ONDDXQNRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.56, ALogP 3.08, HBA 5, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(O)c(O)c1
InChIKey: LPPSBNYIWVHHLU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 153.47 nM (pChEMBL 6.809999942779541)
Descriptors: MW 399.4, ALogP 2.73, HBA 9, HBD 4, PSA 137.93, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Nc1cccc(S(N)(=O)=O)c1
InChIKey: BKSIJMABMDRGTB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.45, ALogP 3.11, HBA 6, HBD 2, PSA 111.38, QED 0.65
Compound (SMILES): Cc1ccccc1C1C([N+](=O)[O-])C(Cc2c[nH]cn2)NC12c1ccccc1-c1nc3ccccc3nc12
InChIKey: GHWMBUKVDAWTFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 4.53, HBA 6, HBD 2, PSA 109.63, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccncc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UXOAAPCHFURRNZ-RXJSGBQWSA-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 cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3ccc[nH]3)nccc12
InChIKey: GRZNEMLYJKJTIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 338.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(CC2CCCOC2)c1=O
InChIKey: FCVRHIATUCLVIE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.39, ALogP 0.53, HBA 5, HBD 2, PSA 89.43, QED 0.82
Compound (SMILES): CCCNC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIKey: JAJFNZLWVZZBLP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.36, ALogP 3.78, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: WINVKUCOBWBHLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@H]1C
InChIKey: YAUDVUAWFKWKAO-KZULUSFZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.88, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: ZUFIAWGOGKUSBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 348.37, ALogP 3.66, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCC(OCc3ccccc3)C2)c2ccccc2n(C)c1=O
InChIKey: IAPVMQXMKOHGNR-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freestyle293 cell membrane using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 617.59, ALogP 6.64, HBA 5, HBD 0, PSA 54.78, QED 0.22
Compound (SMILES): CN(CCC#N)c1nc(N(C)[C@H]2C[C@H]3CC[C@@H](C2)N3C)nc2ccccc12
InChIKey: BMJQOQNDCUAJRT-FVQHAEBGSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.5, ALogP 3.04, HBA 6, HBD 0, PSA 59.29, QED 0.81
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: REIHLDGDOFIXTP-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 458.5, ALogP 3.74, HBA 7, HBD 0, PSA 86.03, QED 0.45
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl.Cl
InChIKey: ROJSOKMVLGHARJ-BTQNPOSSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.33, ALogP 5.46, HBA 5, HBD 1, PSA 51.97, QED 0.54
Compound (SMILES): CCC(CC)(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: OOVWIGJALHRLOV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.4, ALogP 3.5, HBA 3, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(N)cc1-c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1
InChIKey: WFQFOOBCJXZMNE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.57, ALogP 4.85, HBA 5, HBD 5, PSA 133.55, QED 0.19
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)NCCC(=O)O)[C@@H](c2ccccc2)C1
InChIKey: HHSIFRVTFVPXEK-VQTJNVASSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 355.48, ALogP 4.44, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)cc1Cl
InChIKey: QUHVGGYNGUVXJC-VFLNYLIXSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 472.4, ALogP 8.46, HBA 4, HBD 1, PSA 37.28, QED 0.16
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCN(c2cccc(Br)c2)C1
InChIKey: SGAJWNIRGGZCRC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH (1 to 555 residues) expressed in Escherichia coli BL21 DE3 cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate incubated for 45 mins followed by substrate addition and measured for 45 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.45, ALogP 5.6, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1
InChIKey: OTSLYLLOBTYVLP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.47, ALogP 5.21, HBA 2, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@H](C)C(=O)O)ccc21
InChIKey: JUBFIKLKLFGJNP-JHOBJCJYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) by SPR assay
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 538.69, ALogP 6.04, HBA 5, HBD 1, PSA 88.32, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Br)CC2)cc1
InChIKey: DGKMFEHEHPMOCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.33, ALogP 1.69, HBA 4, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): O=C1CC[C@@H](C(=O)NCc2ccc(OCc3ccc(C(=O)O)cc3)cc2)N1
InChIKey: PHARMEOHAUNTGV-KRWDZBQOSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.39, ALogP 1.86, HBA 4, HBD 3, PSA 104.73, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cc(Cl)cc(Cl)c1)OCC1CCNCC1
InChIKey: FDGDUTRHLLBSNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 397.28, ALogP 5.35, HBA 3, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CC(=O)OCCC(/C=C/C=C/C#CC#C/C=C/CO)OC(=O)C=C(C)C
InChIKey: CQDVFBMTEZFKKY-JPSRSCNUSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human SOAT1 mediated [14C]Cholesterol ester synthesis in CHO cells after 6 hrs in presence of [14C]Oleic acid by TLC analysis
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.42, ALogP 2.49, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCN2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: OUTLYXINOACMSY-OYTRKBTESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1011.23
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(F)ccc1C(=O)N2
InChIKey: YODJTHMUSBWPPF-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.52, ALogP 3.45, HBA 8, HBD 2, PSA 85.86, QED 0.61
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3ccc4ccccc4c3)C2)cc1C
InChIKey: KYPRIPQPGFXQPR-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 17550 nM (pChEMBL 4.760000228881836)
Descriptors: MW 489.62, ALogP 6.28, HBA 4, HBD 0, PSA 45.14, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(SCCCN4CCOCC4)cc3)nc3ccsc23)c1
InChIKey: RVRZWPSRZFJAPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 547.71, ALogP 6.17, HBA 9, HBD 2, PSA 88.61, QED 0.13
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc(Sc3ccccc3)cc2)O1.[I-]
InChIKey: KGZLPPBFBULZNG-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: OZBZAXHDELITMI-VWLOTQADSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.54, ALogP 3.86, HBA 5, HBD 1, PSA 84.94, QED 0.48
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: DOCPLAPSOWUOSM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 594.8, ALogP 8.21, HBA 5, HBD 1, PSA 47.94, QED 0.17
Compound (SMILES): CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CC3)CC4)c2)CC1
InChIKey: AMQJEAXSVOXATE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 535.65, ALogP 4.85, HBA 7, HBD 3, PSA 108.06, QED 0.28
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CC(=O)O)C4)C3)nc21
InChIKey: CARIUAIHWHTGRD-CABCVRRESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.42, ALogP 3.85, HBA 8, HBD 1, PSA 111.17, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3CC4CC(C3)N4C(=O)C3CC3)n2)cc1
InChIKey: PGNNVAYXCHBCOZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.49, ALogP 2.17, HBA 6, HBD 2, PSA 90.46, QED 0.76
Compound (SMILES): Nc1ccccc1NC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: UCXUHPCRPNEURY-KESTWPANSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 527.6, ALogP 4.41, HBA 5, HBD 4, PSA 129.97, QED 0.26
Compound (SMILES): CN1CCC[C@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2NC(=O)c2cc(-c3ccccc3Cl)on2)C1
InChIKey: MVXOSGMOIIRSJP-XZOYJPPVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 < 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 572.09, ALogP 2.62, HBA 7, HBD 2, PSA 124.85, QED 0.45
Compound (SMILES): C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIKey: AHDKLJARQXFXTP-YJBDGANESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.5, ALogP 3.66, HBA 5, HBD 1, PSA 98.83, QED 0.65
Compound (SMILES): C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@H]1c2c(O)ccc3[nH]cc(c23)CCN1C
InChIKey: DAJVLJJXNCEZND-HHFUMQBNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 30 mins by fluorescence-based method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.6, ALogP 0.44, HBA 11, HBD 6, PSA 174.17, QED 0.2
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCN(CCc2ccccc2)C1
InChIKey: VELYAPGMEMJBQO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human full length C-terminal His6-tagged LTA4H expressed in Escherichia coli BL21 DE3 cells assessed as reduction in amino-4-methylcoumarin formation using L-arginine-7-amino-4-methylcoumarin as substrate incubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.6, ALogP 4.88, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(N)=O
InChIKey: CWPWATULNKVZGA-LJADHVKFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 844.12, ALogP 1.96, HBA 10, HBD 8, PSA 238.53, QED 0.08
Compound (SMILES): CNC(=O)c1csc([C@@H]2C[C@H](NC(=O)[C@@H]3CC(=O)N(C)C(=O)N3)CN2C(C)=O)n1
InChIKey: DQHYRKSWVXNBGA-NHCYSSNCSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.47, ALogP -0.78, HBA 7, HBD 3, PSA 140.81, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)n1cc(COc2nc(Cl)nc(N3CCCC3)n2)nn1
InChIKey: SVNWXRNLNXIUEP-INIZCTEOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.9, ALogP 2.25, HBA 10, HBD 0, PSA 108.15, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: JJKRSPZQJWOKSJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 425.92, ALogP 3.77, HBA 8, HBD 2, PSA 78.44, QED 0.62
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2c(OCCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: OINHUFDROTXJAP-TZRRMPRUSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 520.58, ALogP 3.06, HBA 6, HBD 2, PSA 124.45, QED 0.4
Compound (SMILES): CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCN6CCN(CCCC(=O)NCc7nc8ccc(-c9nc%10ccc(N%11CCN(C)CC%11)cc%10[nH]9)cc8[nH]7)CC6)[nH]c5c4)[nH]c3c2)CC1
InChIKey: ZTFVQKUVPUDIEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase expressed in Escherichia coli Rosetta assessed as reduction in 3' end processing activity using [32P]-labelled U5B/U5A DNA as substrate measured after 2 hrs by polyacrylamide gel electrophoresis method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 945.19, ALogP 5.14, HBA 12, HBD 6, PSA 192.36, QED 0.07
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cn2)ncc1Cl
InChIKey: ALNCIPDHUNUCFA-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 5.31, HBA 6, HBD 2, PSA 65.97, QED 0.61
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: ZATVNPQFNUIWPP-FZMZJTMJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 680.64, ALogP 4.88, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): O=C1Nc2c(O)cc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: OOVOMPCQLMFEDT-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate by UV-spectrophotometric method
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 331.68, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: KDSBEDWVRJKILQ-JTHBVZDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.65, ALogP 1.96, HBA 5, HBD 3, PSA 114.61, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc(F)c(Cl)c2)cc1
InChIKey: RPGNJZAOSAIANW-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 89400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.74, ALogP 2.87, HBA 3, HBD 2, PSA 72.19, QED 0.92
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1cccc(OC)c1
InChIKey: YHSRDNMYLKCBOI-FIHZECKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 18409 nM (pChEMBL 4.739999771118164)
Descriptors: MW 525.76, ALogP 6.7, HBA 5, HBD 2, PSA 71.95, QED 0.25
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4cccs4)c3)cc1CC2
InChIKey: WNIOTUHFBYIPNS-FDALDRLYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p38alpha MAPK expressed in baculovirus infected Sf9 insect cells using p38 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo assay
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 625.73, ALogP 4.79, HBA 8, HBD 3, PSA 112.13, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)c(Cl)c4)nc3)cc1)CC2
InChIKey: OMIMHQKYQZZELH-RIYZIHGNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 647.18, ALogP 7.86, HBA 7, HBD 1, PSA 85.81, QED 0.15
Compound (SMILES): O=C(O)C1CCN(c2ccccc2Cl)C1
InChIKey: FPGYADRKFPWWLU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 225.68, ALogP 2.25, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCCCCC(=O)N[C@@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: YVVFRNAKGDTZMK-HZPIKELBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 569.63, ALogP 5.64, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCN4CCN(Cc5ccccc5)CC4)cc3)s2)cc1OC
InChIKey: VEZTVGKHBFQQNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 600.79, ALogP 5.99, HBA 8, HBD 1, PSA 76.16, QED 0.18
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: GASMYTNMNVFTEF-ZJMAKVHZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 632.72, ALogP 0.23, HBA 8, HBD 9, PSA 251.68, QED 0.04
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: QASDICFHHSZAOM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.14, ALogP 4.1, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1
InChIKey: WMAJRQYZQMKYGY-SVBPBHIXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human full length CYP3A4 assessed using 7-benzyloxy-4 (trifluoromethyl)coumarin as substrate preincubated for 20 mins in presence of NADPH followed by substrate addition and measured for 2 mins by fluorometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.71, ALogP 5.22, HBA 5, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cccc(C(C)(C)C)c1
InChIKey: FOCIORMJAUCWBX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.36, ALogP 4.09, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): CCC(CC12CC3CC(CC(C3)C1)C2)N1C(=O)C(=O)N(CCCCN2C(=O)C(=O)N(C(CC)CC34CC5CC(CC(C5)C3)C4)C2=O)C1=O
InChIKey: HGBGOKRSZTVYIS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 662.87, ALogP 6.12, HBA 6, HBD 0, PSA 115.38, QED 0.13
Compound (SMILES): O=C(Nc1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1)c1cccc(Cl)c1
InChIKey: MFKLGMRXGXACFK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 424.86, ALogP 4.64, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(O)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: UIJXPBABJIYKKJ-KFKAGJAMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 433.46, ALogP 1.63, HBA 5, HBD 2, PSA 121.01, QED 0.71
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COC/C=C/COCc1cccc(n1)Nc1cc2ccn1
InChIKey: HTEKLZHVQBWTOT-RYYGKROTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.5, ALogP 3.21, HBA 7, HBD 1, PSA 100.37, QED 0.69
Compound (SMILES): O=c1cc(C2CCCCC2)c2c[nH]nc2[nH]1
InChIKey: MCAQAKUWAWWANZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 217.27, ALogP 2.3, HBA 2, HBD 2, PSA 61.54, QED 0.77
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2C[C@H](O)[C@H](F)[C@H]2[C@@H]1CCCB(O)O
InChIKey: XHTFRXDGTZYREP-WVFNQNJUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 289.11
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: PDTYWHFZCLMFSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 366.42, ALogP 3.92, HBA 5, HBD 0, PSA 64.84, QED 0.46
Compound (SMILES): O=C(CN1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12
InChIKey: REBDUSIVTUIGLB-BVRKHOPBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 698.73, ALogP 4.51, HBA 7, HBD 0, PSA 101.06, QED 0.26
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2ccc(OC)cc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: UEXSPADOVNZDAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.55, ALogP 5.93, HBA 4, HBD 3, PSA 92.03, QED 0.16
Compound (SMILES): Cl.Clc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1
InChIKey: JUYQSLIXKWROHJ-CTERPIQNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Oc5ccc6ccccc6c5)C4)cc(C)nn23)cc1OC
InChIKey: KHAOETLEQRZSCD-XMMPIXPASA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.62, ALogP 5.55, HBA 8, HBD 1, PSA 90.22, QED 0.3
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(N)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: WYNMKXZBPDLYOP-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 545, ALogP 3.02, HBA 8, HBD 3, PSA 149.07, QED 0.32
Compound (SMILES): CCc1cn(CCOc2ccc(OC3CCCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: QPZPPIFNKRUPOI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 464.64, ALogP 5.27, HBA 7, HBD 1, PSA 53.24, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: WWXDTZJLFRRACL-OBGWFSINSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.56, ALogP 5.37, HBA 4, HBD 1, PSA 92.55, QED 0.27
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)on1
InChIKey: MMZQCMROZVIPNU-SYHBATSHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.52, ALogP 4.63, HBA 7, HBD 1, PSA 72.01, QED 0.56
Compound (SMILES): Cc1c(Nc2cccc3c2CCN(C)C3)cnn(C)c1=O
InChIKey: YBLUEXMGRUAPAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.36, ALogP 1.82, HBA 5, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): O=c1c2cc(-c3ccnc4[nH]ccc34)sc2ncn1Cc1cccc(F)c1
InChIKey: RCNSYAHCVQPUFD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.42, ALogP 4.19, HBA 5, HBD 1, PSA 63.57, QED 0.51
Compound (SMILES): C=CCN1CCc2cc(OC)c(O)cc2C(c2c(Cl)cccc2Cl)C1
InChIKey: NVFYXNDKOPANPI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 378.3, ALogP 4.88, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
InChIKey: KFCAZHLXPKTXBJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.52, ALogP 2.49, HBA 8, HBD 3, PSA 146.54, QED 0.35
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: RLUSWBPHYRGQKM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.43, ALogP 2.82, HBA 4, HBD 2, PSA 91.92, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: CAEGAWNBFLCLSU-UGKGYDQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.61, ALogP 0.97, HBA 6, HBD 3, PSA 127.5, QED 0.42
Compound (SMILES): c1cn2cc(-c3cnc4nc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: AQZVKSNGVJKVOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 468.53, ALogP 2.33, HBA 10, HBD 2, PSA 112.39, QED 0.4
Compound (SMILES): CC(C(=O)NCc1cc(C(C)(C)C)nn1-c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCC2
InChIKey: BCIUXWQLEJNQBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 485.55, ALogP 5.98, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2c[nH]c3ccccc23)cc(OC)c1OC
InChIKey: PHLKHQBIZZEZKO-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.58, ALogP 4.51, HBA 5, HBD 2, PSA 75.82, QED 0.54
Compound (SMILES): Cn1nccc1[C@@H]1CCCC[C@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-SUMWQHHRSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59