lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1
InChIKey: FWUKETSVGXRKEY-RUZDIDTESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.52, ALogP 3.87, HBA 6, HBD 2, PSA 95.63, QED 0.44
Compound (SMILES): O=C(NNC(=S)Nc1cccc(F)c1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIKey: SXPGVKMJSUDPHH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 533.63, ALogP 6.6, HBA 2, HBD 5, PSA 84.74, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2C)nn1
InChIKey: OEISFZDVJTXMPF-CSKARUKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.39, ALogP 3.26, HBA 6, HBD 1, PSA 86.47, QED 0.65
Compound (SMILES): Oc1ccc(O)c(-c2nnc(-c3ccc4[nH]ccc4c3)s2)c1
InChIKey: HOCROQFADAFKDD-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 309.35, ALogP 3.76, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): COc1ccc(-n2c[n+]([O-])c(C(=O)Nc3ccccc3)c2C)cc1N1CCCCS1(=O)=O
InChIKey: XZPZIXARJGMCQW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA using NADH and pyruvate by microplate reader based assay
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 456.52, ALogP 2.61, HBA 6, HBD 1, PSA 107.58, QED 0.47
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)sn1
InChIKey: YKVXIQFXZBXIMS-YWVIFJGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.48, ALogP 3.76, HBA 8, HBD 1, PSA 67.58, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: RMYRHIWBNXQFNP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.51, ALogP 2.58, HBA 9, HBD 4, PSA 157.86, QED 0.22
Compound (SMILES): Cc1cc(=O)c(O)cn1CCNC(=O)c1cc2ccccc2oc1=O
InChIKey: CFWWOVHEGYSGNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 129.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.34, ALogP 1.4, HBA 6, HBD 2, PSA 101.54, QED 0.7
Compound (SMILES): Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)c1
InChIKey: NTJHXOPWIGBYGG-KRWDZBQOSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 350.44, ALogP 4.18, HBA 4, HBD 3, PSA 62.97, QED 0.62
Compound (SMILES): CCN1CCN(Cc2csc(-c3ccc4c(c3)c(C(=O)N/N=C/c3ccc(F)cc3)cn4CC)n2)CC1
InChIKey: KMVMSWZYEGRQOA-OKCVXOCRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 518.66, ALogP 4.83, HBA 7, HBD 1, PSA 65.76, QED 0.27
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3nccs3)n2-c2ccccc2F)C1)c1ccccn1
InChIKey: LXDLBFDPJLZORZ-HDJSIYSDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.47, ALogP 3.6, HBA 7, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC=CC4)cc(C)nn23)cc1OC
InChIKey: NALDYFWJCVHXKQ-UHFFFAOYSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.42, ALogP 3.41, HBA 6, HBD 0, PSA 51.89, QED 0.68
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)[C@@H](C)N(C(=O)c3ccccc3)CC4)ccc21
InChIKey: QCEUMUQHVTVFOH-CLOONOSVSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.58, ALogP 5.13, HBA 5, HBD 1, PSA 88.32, QED 0.41
Compound (SMILES): CCCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1
InChIKey: VJYIQQTZNGFHGR-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 485.59, ALogP 6, HBA 3, HBD 1, PSA 31.5, QED 0.45
Compound (SMILES): CC1(C)OB(c2ccc(COc3ccc(CNC(=O)[C@@H]4CCC(=O)N4Cc4ccc(F)cc4)cc3)cc2)OC1(C)C
InChIKey: CJVPZXLXXBTHDS-NDEPHWFRSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 558.46
Compound (SMILES): C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc[nH]c2c1=O
InChIKey: PMWIFIWWNULSSP-SNAWJCMRSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin)
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 437.5, ALogP 3.06, HBA 6, HBD 1, PSA 85.79, QED 0.6
Compound (SMILES): CN(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UOKGNINOAYOIDX-RBUKOAKNSA-N
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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 303.45, ALogP 3.44, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cncs2)n2c(nc3ccccc32)N1
InChIKey: KRSQZHKUOHYYOO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.44, ALogP 3.73, HBA 7, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NO
InChIKey: NSBKWJVKVLJBPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.77, ALogP 4.14, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(c4ccccc4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YJZQBDYZVINHPI-OAQJTHNDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.65, ALogP 6.05, HBA 3, HBD 2, PSA 64.25, QED 0.61
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2c1=O
InChIKey: FWXZFLWZWUZBJB-CQSZACIVSA-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 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 643.57, ALogP 4.69, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C3OC(=O)c4ccccc43)cc2)cc1
InChIKey: XCFVYTWWBGQZPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.41, ALogP 3.26, HBA 4, HBD 1, PSA 86.46, QED 0.72
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(B(O)O)cc1c2=O
InChIKey: LFPCCUGOPWWQQV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 310.05
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)Nc2ccc(I)cc2)C(=O)O)cc1)C(=O)O)C(=O)O
InChIKey: NWBMCDKJWGCORV-ORYMTKCHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]MIP-1095 from PSMA in human PC3-PIP cells after 1 hr by gamma counter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 932.72, ALogP 2.57, HBA 9, HBD 10, PSA 298.89, QED 0.05
Compound (SMILES): CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(N2CCN(S(C)(=O)=O)CC2)c1
InChIKey: UNNRJVVTDFRZSH-UHFFFAOYSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.95, ALogP 2.71, HBA 5, HBD 0, PSA 73.82, QED 0.74
Compound (SMILES): O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VJFRMTZBLLJSOE-JSOSNVBQSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, 0.2% BSA) to a final assay concentration of 0.6 μg protein per well. Saturation isotherms were determined by the addition of various concentrations of 3H-telcagepant (Ho et al, The Lancet, 2008, 372, 2115) (in a total reaction volume of 250 μL) for 60 min at rt. At the end of the incubation, membranes were filtered onto a unifilter, a 96-well white microplate with bonded GF/B filter pre-incubated with 0.5% PEI, with a Tomtec cell harvester and washed 5 times with distilled water. Non-specific binding (NSB) was measured in the presence of 10 nM MK-3207 hydrochloride (CAS No. 957116-20-0). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For inhibition experiments, membranes were incubated with 0.5 nM 3H-telcagepant and 10 concentrations of the inhibitory compound (0.001-10 μM). IC50 values were derived from the inhibition curve and the affinity constant (Ki) values were calculated using the Cheng-Prussoff equation (Cheng et al, Biochem. Pharmacol. 1973, 22, 3099-3108). The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 882.66, ALogP 3.53, HBA 10, HBD 5, PSA 180.82, QED 0.16
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1
InChIKey: RMPJZAQZQAWYSZ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.33, ALogP 2.44, HBA 5, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): Cc1ccc(-n2ncc3c2C(=O)c2ccccc2-3)cc1
InChIKey: ZMPVOQJDQIWRJZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.3, ALogP 3.39, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCCC3=O)cc2n1
InChIKey: VKZMVCWHTOUYQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.39, ALogP 3.26, HBA 3, HBD 1, PSA 76.29, QED 0.77
Compound (SMILES): CC(C)CNc1cc(-c2ccccc2)nn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: JNEMDWFZGLISII-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.54, ALogP 5.02, HBA 5, HBD 2, PSA 71.32, QED 0.44
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3ccc(F)cc3)cc2)N1
InChIKey: XNMYVAHJYGQHNB-CVEARBPZSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.33, ALogP 2.9, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2ccco2)C1
InChIKey: FTZQFUVNCMYZHL-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 241.33, ALogP 3.37, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): Cc1c2c(ccc3c(CC(C)(C)C)ncnc32)nn1C
InChIKey: NTBROVLZEZVLSV-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 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 268.36, ALogP 3.41, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@H]3CCN(C)C[C@@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: NDEORODKVUYMFQ-SFTDATJTSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BET mutant TR-FRET assay (BRD2 BD1)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.58, ALogP 3.67, HBA 6, HBD 3, PSA 103.26, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC[C@H](O)CN2CCOCC2)cc1
InChIKey: GNRYZVBPGHJFHJ-SAAIGDAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 750.45 nM (pChEMBL 6.119999885559082)
Descriptors: MW 549.73, ALogP 1.6, HBA 8, HBD 3, PSA 111.57, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NC[C@@H]3CCCN3C)cc2c1
InChIKey: FYMCVLGQQUJCDI-XTJBDQBJSA-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 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 523.66, ALogP 2.11, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1nc(OC)cc(OC)n1
InChIKey: XSWVUJGQAUQVRW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 761.91, ALogP 3.55, HBA 15, HBD 4, PSA 188.3, QED 0.15
Compound (SMILES): O=C(O)CCc1csc(Nc2ncc(Sc3ccncc3)cc2Oc2ccccc2)n1
InChIKey: CUZSJRPWTGMVSV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.55, ALogP 5.64, HBA 8, HBD 2, PSA 97.23, QED 0.34
Compound (SMILES): CCOC(=O)C1Nc2c(OC)cccc2C2C=CCC12
InChIKey: IIYICOXZZSSRRG-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 2.71, HBA 4, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): Cc1c(-c2cc(Cl)c3nn(C4CCNCC4)cc3c2)ccc(=O)n1C
InChIKey: ZUQIKGKGOADTSP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 356.86, ALogP 3.29, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc1cccnc1)Cc1ccccc1
InChIKey: WMAJRQYZQMKYGY-RRPNLBNLSA-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): COCCOc1cc(N)c2nc(O)n(Cc3ccc(C(=O)N[C@H]4[C@H](O)[C@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](CO)O5)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2c1
InChIKey: UNEXDPDXEPBBEJ-RGOZBRLSSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1311.21
Compound (SMILES): COc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1-n1cc(CCC(C)C)nn1
InChIKey: UDCQYRIRHJYEER-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.46, ALogP 5.53, HBA 5, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1O
InChIKey: NSPLXNBEHSXYHJ-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: ATP competitive inhibition of recombinant human CK2alpha2 (1 to 335 residues)/CK2beta2 (1 to 193 residues) expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins in presence of varying level of [gamma-32P]ATP by Dixon-plot analysis
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 346.8, ALogP 4.61, HBA 5, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(C)cc4C)cccn23)cn1.Cl
InChIKey: XTAGTGIMVLILDK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 414.51, ALogP 4.65, HBA 5, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): NCCN1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: MAESLEXXEVXRRQ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.55, ALogP 2.71, HBA 7, HBD 1, PSA 71.17, QED 0.73
Compound (SMILES): Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)c(C)n1
InChIKey: BXNZBHMPQIUISX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.53, ALogP 3.5, HBA 8, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C3CCN(C)CC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: NXBSAOAVDQKBCO-CQSZACIVSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.36, ALogP 5.8, HBA 5, HBD 0, PSA 43.18, QED 0.46
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(Cl)c1
InChIKey: LYTSFNVQVIVRMP-XXEPIXAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 196.34 nM (pChEMBL 6.710000038146973)
Descriptors: MW 530.18, ALogP 7.35, HBA 4, HBD 2, PSA 62.72, QED 0.24
Compound (SMILES): COc1cccc(CN2[C@@H]3CCC[C@H]2C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)c1
InChIKey: FEQSAQSUWCJNBF-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 454.57, ALogP 4.04, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1)NC1CCCC1
InChIKey: DKSAIPVSZNPOAO-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 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 509.61, ALogP 4.36, HBA 7, HBD 4, PSA 116.85, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1-c1ccc(Cl)cc1)OCC1CCNCC1
InChIKey: ROCXJUPHBFOUQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.84, ALogP 4.56, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC(N)C(=O)Cc1cn[nH]c1
InChIKey: OORLILJNSLAFTQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant N-terminal His-tagged human iNOS expressed in Escherichia coli using L-arginine as substrate preincubated for 15 mins followed by NADPH addition and measured after 20 mins by OPA/NAC reagent based HPLC-fluorimetric analysis
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 153.18, ALogP -0.13, HBA 3, HBD 2, PSA 71.77, QED 0.63
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(COc2nc(Cl)nc(N3CCCC3)n2)nn1
InChIKey: XXBSRPBBKSNCMO-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 459.89, ALogP 1.96, HBA 11, HBD 1, PSA 128.38, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(Cn3c(CN4CCCCC4)nc4ccccc43)o2)cc1
InChIKey: GJPXEJHDTKOTOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.46, ALogP 4.03, HBA 8, HBD 0, PSA 103.12, QED 0.34
Compound (SMILES): CC1(C)C(O)=C(C(N)=O)C(=O)c2cc(C(=O)NCCc3ccccc3)ccc21
InChIKey: ILWPKUDKJLSNNT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 378.43, ALogP 2.43, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): Cc1c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ncc2nn1C
InChIKey: URHFMNPDRLENOM-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.26, ALogP 2.6, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UUBCXVFAAIQXFP-WMHYTQGESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 635.71, ALogP 3.34, HBA 7, HBD 4, PSA 154.72, QED 0.27
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccnc(-c3ccccc3)c2)n1
InChIKey: ZUUYWZOXDQJGTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 486.6, ALogP 6.29, HBA 6, HBD 1, PSA 79.42, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC1CC(Nc1nc(Nc3ccc(S(C)(=O)=O)cc3F)nc3c1CCCC3)C2
InChIKey: HWJULTWWVVRXPV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.68, ALogP 4.98, HBA 8, HBD 2, PSA 113.52, QED 0.54
Compound (SMILES): NC(=O)c1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)cc(C(=O)O)c2)cc1
InChIKey: SJDRLNSOCHDINS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.37, ALogP 4.42, HBA 3, HBD 3, PSA 109.49, QED 0.56
Compound (SMILES): COc1ccc(CC(O)CN2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NBSJXHFZHCCSKJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 512.67, ALogP 5.02, HBA 5, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): CNC(=O)c1cc(C(=O)NCC[C@@H]2CNCCO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: NIHVOLYGMZNETN-UIFIKXQLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.5, ALogP 2.02, HBA 5, HBD 3, PSA 88.69, QED 0.61
Compound (SMILES): Nc1nc(N)c2nc3c4cccnc4c4ncccc4c3nc2n1
InChIKey: XXFKVBZAJZDWND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPH
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 314.31, ALogP 1.83, HBA 8, HBD 2, PSA 129.38, QED 0.33
Compound (SMILES): O=COC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CWEJGUVTRHNTHQ-FXMNTXGISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.4, ALogP 0.33, HBA 10, HBD 6, PSA 166.14, QED 0.26
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: LZZOXVMUFQRWGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 506.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.71, ALogP 4.59, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): c1ccc2oc(SCCCCCCN3CCN(c4nsc5ccccc45)CC3)nc2c1
InChIKey: JGJOJEUMPBPYKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.65, ALogP 5.91, HBA 7, HBD 0, PSA 45.4, QED 0.23
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3CCC4(CC3)OCCO4)cc2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: XBTJDJRPYWPIDC-SDNWHVSQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 694.92, ALogP 6.32, HBA 7, HBD 2, PSA 96.13, QED 0.24
Compound (SMILES): Clc1ccc(-c2nnc(Cn3c(CN4CCCCC4)nc4ccccc43)o2)cc1
InChIKey: OLWYHNZRDBSKTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.91, ALogP 4.77, HBA 6, HBD 0, PSA 59.98, QED 0.48
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: JQAXXTRYINBWBD-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.94, ALogP 4.68, HBA 6, HBD 2, PSA 56.32, QED 0.64
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)c1ccccc1
InChIKey: FFVKAAHBWCXWEV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using flurogenic substrate as elastase substrate V by fluorescence assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 423.45, ALogP 5.58, HBA 4, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3cccnc3)nccc12
InChIKey: XGHLYIMKXRENKF-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 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 350.42, ALogP 3.32, HBA 6, HBD 0, PSA 60.37, QED 0.72
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1c1ccccc1F
InChIKey: YTCVHZUGAOACSA-GGAORHGYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.43, ALogP 4.93, HBA 2, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1CC1(F)F
InChIKey: VFTQZQGHFFDMQS-RSNHQYPWSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha-induced STAT phosphorylation by flow cytometry
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.4, ALogP 1.69, HBA 7, HBD 2, PSA 87.97, QED 0.78
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cccc(OC)c1OC
InChIKey: UYDZWQPCWJYREP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 759.93, ALogP 4.76, HBA 13, HBD 4, PSA 162.52, QED 0.14
Compound (SMILES): CN1c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(O)C1(C)C
InChIKey: NMUJIHDFAKIKHO-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.46, ALogP 5.1, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): CN(C)CCOc1ccc2c(=O)c3c(O)cc(OCCN(C)C)cc3oc2c1
InChIKey: KOVIIJFFRICWMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 386.45, ALogP 2.53, HBA 7, HBD 1, PSA 75.38, QED 0.6
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: OMTCPGOATBMMKY-GOSISDBHSA-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 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.48, ALogP 3.28, HBA 7, HBD 0, PSA 81.73, QED 0.48
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](Nc2c(CO)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1
InChIKey: MGAYWVQKEMBBIW-CZIWCDLHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.4, ALogP 4.91, HBA 6, HBD 4, PSA 107.37, QED 0.39
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DTAWKPVZONNKTJ-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.58, ALogP 5.13, HBA 2, HBD 1, PSA 35.8, QED 0.31
Compound (SMILES): CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: FTIMQKGVTQAVFZ-HTXNQAPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 750.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.47, ALogP 3.02, HBA 7, HBD 1, PSA 120.59, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2[C@H]1C[C@H](F)C1
InChIKey: AGAFJEFFAKEDIP-KYZUINATSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 334.74, ALogP 2.92, HBA 7, HBD 1, PSA 91.74, QED 0.79
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccc(C#N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: XTHGGCSOZVRVPH-JCOPYZAKSA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 526.64, ALogP 4.5, HBA 5, HBD 5, PSA 153.12, QED 0.13
Compound (SMILES): CON(C)C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIKey: QVUOHKMJFICORO-UXHICEINSA-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 327.47, ALogP 4.87, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2F)c[nH]c1C(=O)NC1CC1
InChIKey: HLDSAPKKTAWHGH-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 340.32, ALogP 3.96, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIKey: GUBOXFWNNXSQNH-LLLHUVSDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.43, ALogP 2.07, HBA 7, HBD 1, PSA 90.45, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(Cl)ccn1)nn2C1CCC1
InChIKey: BRIQJJKRBGAECD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 316.75, ALogP 2.97, HBA 7, HBD 1, PSA 91.74, QED 0.8
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(Cl)cc1
InChIKey: OCUJTOWITCSIOX-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 368.85, ALogP 3.92, HBA 5, HBD 0, PSA 44, QED 0.55
Compound (SMILES): CN1CN(C(=O)C2CCN(c3ccc(Cl)c(C(F)(F)F)c3)C2)CC1=O
InChIKey: IJTMEZNUWLCZCT-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.78, ALogP 2.44, HBA 3, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): OC1(C#Cc2ccc(N3CCOCC3)c(Nc3ncnc4[nH]ccc34)c2)CCCCC1
InChIKey: OOQIJFJCGOQXHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.51, ALogP 3.58, HBA 6, HBD 3, PSA 86.3, QED 0.56
Compound (SMILES): CCCCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nn1
InChIKey: AXUZKXJUOIRMNL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.46, ALogP 6.05, HBA 4, HBD 2, PSA 71.84, QED 0.43
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2N)cc(OC)c1OC
InChIKey: JYELBLPNHPNGBC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 420.51, ALogP 3.43, HBA 7, HBD 2, PSA 81.87, QED 0.63
Compound (SMILES): CCN(CC)CCCNc1cc(N2CCNCC2)nc(NCc2cccc(-c3ccccc3)c2C)n1
InChIKey: KXCCSTZOVPRPNP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 5153 nM (pChEMBL 5.289999961853027)
Descriptors: MW 487.7, ALogP 4.62, HBA 7, HBD 3, PSA 68.35, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccnc(O)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: KZMKCLRLBRXSLL-SAABIXHNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.56, ALogP 4.11, HBA 8, HBD 2, PSA 100.47, QED 0.52
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)cccc1O
InChIKey: LRIUZXXHGYPCML-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.23, ALogP 4.39, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(CC2CCCCC2)c1=O
InChIKey: UYVOGVAKEONJKH-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 331.42, ALogP 1.68, HBA 4, HBD 2, PSA 80.2, QED 0.86