lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CCC2)[nH]n1
InChIKey: DTNFOGMAASDEQI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 4.53, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2noc(-c3cc4c(C(F)(F)F)ccc(F)c4o3)n2)cc1
InChIKey: FXUBADJBEQLXCF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transactivation assays: Transcriptional transactivation assays were performed with gal4 fusion receptor constructs, created using each of the RAR ligand binding domains of either mouse or human, co-transfected with the pFR-luc (Stratagene) reporter construct in COS-7 cells. Thus, transfected cells will constitutively express the gal4-RAR fusion protein which in turn may be transactivated by all trans retinoic acid (atRA) to induce the expression of the luciferase that is driven by a gal4UAS.Briefly, on day 1, 96 well plates were seeded with 8000 cells per well then left to recover overnight. On day 2, the cells were co-transfected with 100 ng of reporter plasmid and 10 ng of the appropriate receptor plasmid per well using lipofectamine (Invitrogen). On day 3, the lipofectamine containing media was replaced by a DMEM without phenol red, followed by the addition of test compound dissolved in 1 μL of DMSO to each well's 100 μL total volume. Finally, on day 4, the cells were lysed and their luciferase substrate was provided by the BrightGlo reagent (Promega), the plates were then read on the MicroBeta TriLux (Perkin Elmer).On each plate, an 8 point dose-response curve of atRA was run in duplicate and dose-response curves of test compounds were also generated in duplicate.EC50 data both for test compounds and atRA was generated by fitting dose-response curves using GraphPad Prism. Data for test compounds are quoted as EC50 values. Where replicate data has been generated, the data are quoted as the mean EC50 from the separate experiments.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.26, ALogP 5.01, HBA 5, HBD 1, PSA 89.36, QED 0.49
Compound (SMILES): C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: XIMGYPHSYIMHAW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human partial length FLT3 ITD/D835V double mutant expressed in Escherichia coli after 1 hr by qPCR analysis
Measurement: Kd = 41.26 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.5, ALogP 4.8, HBA 7, HBD 3, PSA 123.89, QED 0.39
Compound (SMILES): N#CC[C@H]1CC[C@H](n2c(CC(=O)NCC(F)(F)F)nc3cnc4[nH]ccc4c32)CC1
InChIKey: JNUDIJJVTYHAPN-JOCQHMNTSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.42, ALogP 3.78, HBA 5, HBD 2, PSA 99.39, QED 0.66
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
InChIKey: UDEAKWSKOGAXIJ-JXMROGBWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of STAT5 phosphorylation after 1 hr by immunoblotting analysis
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 580.68, ALogP 6.02, HBA 6, HBD 2, PSA 77.15, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCCCCNC(=O)CCCCCn4cc(C(=O)c5cccc6ccccc56)c5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: DNFQAWUDLDDLDB-BLEUKKESSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1R in Wistar rat brain membranes in presence of rimonabant after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 854.06, ALogP 7.24, HBA 10, HBD 3, PSA 143.72, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NMQUIMIHINHOMQ-FROOAQRNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor 10 (unknown origin) using Ac-QRSR-pNA as substrate after 30 mins relative to untreated control
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1590.9
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(F)c1.Cl
InChIKey: KZNQJENWWBNITI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.58, ALogP 6, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-LZAGWAHOSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
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\OCc1ccsc1
InChIKey: BYWYOMPEDCPVLV-UZDFUANBSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human activated Factor XII using spectrozyme F XIIa as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 457.68, ALogP 6.99, HBA 5, HBD 0, PSA 47.89, QED 0.35
Compound (SMILES): Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LPFRQQSAVVOOFW-FYJGNVAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 302.38, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): C=CC(=O)N(CC)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: VZROXOWFGUBXPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Enzyme Assay: The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepared with 8-point serial dilutions for the test compounds on a Thermo CatX workstation equipped with a Innovadyne Nanodrop Express. The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition of 4.5 ul per well of peptide/ATP-solution (4 uM FITC-Ahx-TSELKKWALYDYMPMNAND-NH2, 164 uM ATP) in kinase buffer (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 18 mM MgCl2, 1 mM MnCl2) and 4.5 ul per well of enzyme solution (6.4 nM full-length human recombinant BTK) in kinase buffer. Kinase reactions were incubated at 30° C. for 60 minutes and subsequently terminated by addition of 16 ul per well of stop solution (100 mM HEPES pH 7.5, 5% DMSO, 0.1% Caliper coating reagent, 10 mM EDTA, and 0.015% Brij35). Kinase reactions were analyzed on a Caliper LC3000 workstation by separating phosphorylated and unphosphorylated peptides and kinase activities were calculated from the amounts of newly formed phospho-peptide. Inhibition data were calculated by comparison to control reactions without enzyme (100% inhibition) and without inhibitors (0% inhibition). The concentration of inhibitor required for 50% inhibition (IC50) was calculated from the inhibition in response to inhibitor concentrations.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.57, ALogP 4.86, HBA 6, HBD 2, PSA 110.44, QED 0.37
Compound (SMILES): Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl
InChIKey: ZGAMYSVQDGMDNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as intrinsic dissociation constant by thermal shift assay
Measurement: Kd = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 331.78, ALogP 1.67, HBA 4, HBD 1, PSA 91.75, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SPUOFFASGFWXQK-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 760.94, ALogP 1.43, HBA 8, HBD 10, PSA 263.75, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: SGVSOCSOUHHZAS-VSZQRYKDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1678.93
Compound (SMILES): C=CC(=O)N1CC(OCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)C1
InChIKey: CXBUALZPMGDWCK-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.55, ALogP 3.68, HBA 7, HBD 1, PSA 96.89, QED 0.56
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PDKDFHUUMWFASM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.02, ALogP 3.87, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)nc(Cl)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JBXCXRPFVBRNSC-HJSGNCTISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 692.86, ALogP -0.66, HBA 19, HBD 6, PSA 309.42, QED 0.11
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(/C=N/O)c4ccccc43)CC2)CC1
InChIKey: KXDZSADJKWDKCN-ATIASUJISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.54, ALogP 5.3, HBA 4, HBD 1, PSA 40.76, QED 0.45
Compound (SMILES): COc1ccccc1[C@@H]1C(C(=O)C(C)C)=C([O-])C(=O)N1c1ccc(-c2ccsc2)cc1.[Na+]
InChIKey: KZWVKUWRMFLIAT-VZYDHVRKSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.53, ALogP 5.55, HBA 5, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(NCCCC(=O)NO)c2ccccc2n1
InChIKey: OQBTZSPSRKQWJQ-ZDUSSCGKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.47, ALogP 2.56, HBA 9, HBD 5, PSA 153.63, QED 0.16
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1c1cccc(Br)c1)C1CC1
InChIKey: LZRAWLGPIYPQSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor assessed as reduction in CCL3-induced G-protein activation preincubated for 30 mins in presence of CCL3 followed by incubation of 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 495.14, ALogP 5.23, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1.[Ag+]
InChIKey: KPCLWOKOBJEQIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 244.25, ALogP 1.01, HBA 5, HBD 0, PSA 94.62, QED 0.58
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(F)c(Cl)c1
InChIKey: VJFFXTDRWUNSPP-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-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(OCCC(=O)O)n2)c1C
InChIKey: GKGFPRXJRJCDDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.76, ALogP 3.34, HBA 5, HBD 2, PSA 84.34, QED 0.79
Compound (SMILES): CC[C@](CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: RKFFHZQKHIMLAH-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 392.91, ALogP 3.81, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: LYVVRBXEBODTED-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cccc(C#CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: KBNIBHPDMAYIOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.31, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIKey: BVRXQXNVDLUWMV-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Inhibition of D5D in rat RLN10 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 443.47, ALogP 3.62, HBA 7, HBD 1, PSA 73.22, QED 0.34
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CO)c4ccccc43)CC2)CC1
InChIKey: JDXUKGDQAXGTDS-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 354.54, ALogP 4.99, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CC[Si](C)(C)C)C5)ncc3F)cc2n1C(C)C
InChIKey: SXVVQLGGDQUNKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 592.82
Compound (SMILES): Cl.NOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: DKMQCRUBQMELNN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccccc4)no3)n2)cc1
InChIKey: PTDUHCKFWWNGET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: OMFRMSODXLGAQT-NMMAUKDOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.61, ALogP 4.8, HBA 5, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnc(N)s5)ccc4cn3)ccn2)CC1
InChIKey: BUFVLGIHADJNER-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 445.55, ALogP 3.34, HBA 8, HBD 2, PSA 100.27, QED 0.5
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: SBYZQAAHHFBJRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 688.12, ALogP 6.4, HBA 11, HBD 2, PSA 153.87, QED 0.08
Compound (SMILES): COc1ccc(Sc2c[nH]c3ccc(Cl)cc23)c(OC)c1
InChIKey: JQMIHZVYJFLXTD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.81, ALogP 4.99, HBA 3, HBD 1, PSA 34.25, QED 0.74
Compound (SMILES): C=CC1C2C=C(C)CC1(NC)c1ccc(=O)[nH]c1C2
InChIKey: GSNAOXZKMHHMJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 256.35, ALogP 2.11, HBA 2, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: DGRCFAYRKDYEMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 562.6, ALogP 6.96, HBA 7, HBD 3, PSA 109.36, QED 0.18
Compound (SMILES): O=S(=O)(/C=C\c1ccc(Cl)nc1)c1cccc(Cl)c1
InChIKey: INJXTTZDPVZEHD-SREVYHEPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 3386 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1n[nH]c2ccc(-c3cnc4n3CCNC4)cc12
InChIKey: LLVFVEFLMSSDNK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: GSK3β: Each compound is dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves from 10 M to 0.0003 M) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 1536-well black-walled round bottom plates (Corning).The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.41, ALogP 3.38, HBA 6, HBD 3, PSA 96.86, QED 0.46
Compound (SMILES): COc1cc(CNC(=O)Nc2snc(OCc3cccnc3)c2C(N)=O)cc(OC)c1
InChIKey: MVSISYMUPRYGFO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.49, ALogP 2.55, HBA 8, HBD 3, PSA 137.69, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc4ccccc4o3)oc12
InChIKey: RCHDZWJHDZYXRQ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 402.4, ALogP 5.39, HBA 6, HBD 0, PSA 71.04, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3nnc(-c4c(OC)ncnc4C4CC4)cc3n([C@@H](C)C3CC3)c2=O)nc1
InChIKey: IMVXEWSCOJOXTA-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 562.66, ALogP 3.3, HBA 12, HBD 1, PSA 154.74, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(Cl)c(Cl)c2)c1.O=C(O)C(F)(F)F
InChIKey: DTJVKLRIZRAUQV-GNAFDRTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 582.55, ALogP 4.37, HBA 5, HBD 5, PSA 140.25, QED 0.22
Compound (SMILES): O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)CC2)c1cc(O)c(O)c(O)c1
InChIKey: XQLJWQWRTLHKGO-SFHVURJKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin) assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate measured after 40 mins by fluorescence photometry analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.38, ALogP 2.91, HBA 10, HBD 7, PSA 177.14, QED 0.18
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)Cc1ccc(CN)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AVASYHYWDXXRFD-UNCTUWKVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using Phac-Arg-Val-Arg-Arg-AMC fluorogenic substrate
Measurement: Ki = 0.114 nM (pChEMBL 9.9399995803833)
Descriptors: MW 695.87, ALogP -0.28, HBA 9, HBD 11, PSA 289.44, QED 0.04
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIKey: PHNXUSOSHCQKGM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.45, ALogP 4.81, HBA 5, HBD 3, PSA 109.16, QED 0.39
Compound (SMILES): CCCCNc1cc(-c2cccs2)cc2c1c(=O)[nH]c1ccccc12
InChIKey: RFPMTVDTVJUOFI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 348.47, ALogP 5.62, HBA 3, HBD 2, PSA 44.89, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1C1CC1
InChIKey: AGSDLKKFIVSFNC-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.36, ALogP 2.93, HBA 7, HBD 2, PSA 105.44, QED 0.76
Compound (SMILES): COc1nc(-c2ncco2)nc(N)c1C(=O)NCc1c(Cl)cccc1Cl
InChIKey: MZALOVKMJUTVDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine 2A receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 394.22, ALogP 2.96, HBA 7, HBD 2, PSA 116.16, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3ccc(F)c(OC)c3)ccc12
InChIKey: NEZLOYFADJEUGS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 431.43, ALogP 4.15, HBA 5, HBD 3, PSA 109, QED 0.4
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3c2)c1)C1CCC1
InChIKey: BEIJGFFOHXLJMT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 503.54, ALogP 6.11, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)nccc5[nH]4)c3n2)c1
InChIKey: SAHOVLLIVDJBEH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.64, ALogP 5.01, HBA 8, HBD 4, PSA 137.16, QED 0.24
Compound (SMILES): CN1C(=O)c2ccccc2Sc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: DUURQLOTXXAKPM-JOCQHMNTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.46, ALogP 3.54, HBA 5, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCCNCC3)c2)n1
InChIKey: AHSGGTMURLDJJM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 339.44, ALogP 3.35, HBA 6, HBD 3, PSA 71.1, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1
InChIKey: RFIBRDFTONIULJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) at 25 degree C by ITC analysis
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.53, ALogP 3.22, HBA 5, HBD 3, PSA 119.57, QED 0.48
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: HOMDHUSGKMICQM-WMZOPIPTSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 433.46, ALogP 3.46, HBA 5, HBD 2, PSA 95.67, QED 0.75
Compound (SMILES): Cc1coc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: RBBKKKYCVPGDNE-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.61, ALogP 3.98, HBA 6, HBD 3, PSA 103.26, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1)c1ccco1
InChIKey: OTAAAJWYDQOTRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.99, ALogP 6.67, HBA 7, HBD 1, PSA 90.02, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: WMZBLXWARDASQB-KOEQRZSOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.33, ALogP 3.03, HBA 6, HBD 5, PSA 137.04, QED 0.13
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3-c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: LFDKDSDZUDCKSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 636.63, ALogP 9.27, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MAJFZWKRKQTSRH-NETOACFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by alphascreen cAMP assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 949.13, ALogP -0.84, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cc2)cn1
InChIKey: BKHRGFWCZTZRGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.52, ALogP 4.66, HBA 7, HBD 1, PSA 60.56, QED 0.55
Compound (SMILES): N=C(N)NCCCCCC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: ZJLLVRHQFNOZTN-IRXDYDNUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.59, ALogP -0.43, HBA 6, HBD 6, PSA 194.78, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: VLMFINHKLSUJLY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.73, ALogP 3.63, HBA 10, HBD 2, PSA 124.93, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QOBJZYASKVIGEI-SWSXKRTPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 4223.78
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C(F)F)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: RNXRHVQQPAPBKD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 668.74, ALogP 6.42, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(C2CC(=O)N(C)C2)cc1
InChIKey: YCPLCUWXXZAXSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 134000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 296.39, ALogP 1.32, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(C)(C)C)C1CCCCC1)C(=O)O
InChIKey: SBYDQNLBTRGTOX-TUHQBCDLSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2356.79
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3cccc(OC)c3)nc12
InChIKey: RGGJKLGNVZOPDE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.32, ALogP 1.56, HBA 8, HBD 1, PSA 104.63, QED 0.73
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: JKERWVUVKOWWRO-YLNUKXJCSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2426.68
Compound (SMILES): C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(N)(CO)CO)cc2)on1
InChIKey: DKGUWMFQYQOPSO-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.45, ALogP 0.43, HBA 9, HBD 4, PSA 139.79, QED 0.39
Compound (SMILES): CC(=O)Nc1nc2cc(O)ccc2s1
InChIKey: YOMAHEQEXVNJNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 208.24, ALogP 1.96, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CCN(C(=O)C1(c3ccccc3)CC1)CC2
InChIKey: TVABJJXCVMLTQO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.55, ALogP 1.94, HBA 8, HBD 0, PSA 110.77, QED 0.52
Compound (SMILES): Brc1cccc(CSc2ncnc3[nH]ccc23)c1
InChIKey: SNRGEKHMWBMFSF-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.22, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2ccccc2Cl)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: PGCYEIVAEIZSAD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 467.89, ALogP 5.02, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccccc3F)cc2)[C@H]1NC(C)=O
InChIKey: YKNQZKTVKRTABM-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 498.6, ALogP 4.36, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): Cc1c(S(=O)(=O)N[C@@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(F)cc12
InChIKey: ITUXAHIEYLTLOX-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.6, ALogP 4.48, HBA 6, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): CCn1nccc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: SVWYRBRVNNFDNX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.47, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN(C)C)c1=O
InChIKey: ZVNKRNGMBQJISQ-YADARESESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 459.59, ALogP 3.78, HBA 6, HBD 2, PSA 79.26, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccccc1[C@@H](CCc1ccc(OC)c(OC)c1)OC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)CC
InChIKey: BSCOZIXCTOPZLZ-IZZNHLLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 550.7, ALogP 5.86, HBA 6, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): Cc1c(-c2cc(F)c(N)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12
InChIKey: KBUYQPMNHBXXOV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.05, QED 0.54
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1
InChIKey: LQLBWZJHRARWDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.66, ALogP 4.86, HBA 7, HBD 2, PSA 110.44, QED 0.34