lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2c(-c2cccc(F)c2)c1C(OC(C)(C)C)C(=O)O
InChIKey: SDGVLLXVZRDYEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.42, ALogP 5.29, HBA 3, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): CC[C@@H](CO)Nc1cc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: VGHHVXRBOQENRA-FQEVSTJZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.56, ALogP 4.87, HBA 7, HBD 3, PSA 87.89, QED 0.35
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1
InChIKey: WIZNTYCAHICZJH-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.41, ALogP 1.71, HBA 6, HBD 0, PSA 73.66, QED 0.84
Compound (SMILES): O=c1c2ccccc2ccn1C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: KUDLJVJUKYIRFK-INIZCTEOSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.49, ALogP 2.83, HBA 6, HBD 0, PSA 77.84, QED 0.64
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Cl)c3ccccc3n2)CC1
InChIKey: JPNYXSFOQNPVPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 359.9, ALogP 4.13, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccccc1C(F)(F)F
InChIKey: VOFDGFFDVAWXAX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.26, ALogP 3.47, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)n2cc(-c3noc(C)n3)c3cccnc32)c1
InChIKey: ORSLEOSZGJHGFN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 318.34, ALogP 3.39, HBA 6, HBD 0, PSA 73.81, QED 0.57
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1
InChIKey: RGHNWSCEPVZMFH-KBAYOESNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.55, ALogP 1.6, HBA 7, HBD 2, PSA 108.86, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(C#C[Si](C)(C)C)c(Cl)c2Cl)CC1
InChIKey: QXNQIYJCIZUNCE-LWAJAQLZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 556.65
Compound (SMILES): CN(C)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1
InChIKey: GZIUOYVOKYCRKL-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production by amplex red-based fluorescence assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 440.88, ALogP 3.82, HBA 6, HBD 1, PSA 88.85, QED 0.44
Compound (SMILES): Nc1ncc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)cn1
InChIKey: BZVPDGVNDWBMOW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.27, ALogP 1.22, HBA 6, HBD 2, PSA 114.62, QED 0.54
Compound (SMILES): NC(=O)c1cnc2c(NC3CC3)cc(Nc3ccccc3)nn12
InChIKey: QZGWYLPGPJWINC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 308.35, ALogP 2.15, HBA 6, HBD 3, PSA 97.34, QED 0.67
Compound (SMILES): CC1(C)OCC([C@]2(C)C=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3CC2)O1
InChIKey: FJZIWOWYBFGDBI-VICPIZHKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 362.55, ALogP 5.08, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): C[C@H]1COc2c1c(=O)oc(=O)c1c3c(ccc21)C(C)(C)CCC3
InChIKey: ROYYPPPACDMYJY-JTQLQIEISA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using o-NPA as substrate
Measurement: Ki = 0.417 nM (pChEMBL 9.380000114440918)
Descriptors: MW 312.37, ALogP 3.26, HBA 4, HBD 0, PSA 56.51, QED 0.75
Compound (SMILES): O=C(Nc1nc(CCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)s1
InChIKey: WLFKWVOZFNSZLL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 427.47, ALogP 4.62, HBA 6, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): O=C1CCCC(c2ccc(O)cc2)CC1
InChIKey: YTUGLQIEYCLNSZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of fluorescein-tagged estrogen binding to GST-tagged ERbeta (unknown origin) ligand binding domain after 1 hr by LanthaScreen TR-FRET assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 204.27, ALogP 3.01, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccccc4)c(N)oc23)ccn1
InChIKey: AUYRXLGPFQBYPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 316.36, ALogP 4.52, HBA 5, HBD 2, PSA 76.97, QED 0.58
Compound (SMILES): Cc1nn(-c2cc(C(=O)O)ccn2)c(O)c1-c1ccccc1
InChIKey: VMLMHVMQZCMCBR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 2.65, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Cl)c2)=N1
InChIKey: CFHFAKBJGGAZKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 291.79, ALogP 2.69, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): Cc1cc(C)c(Nc2ccnc(Nc3ccc(Cl)cc3)n2)c(C)c1
InChIKey: UKMJJMHWYKEQMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 338.84, ALogP 5.54, HBA 4, HBD 2, PSA 49.84, QED 0.66
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WULTWZPMWHRGGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 517.45, ALogP 5.9, HBA 6, HBD 0, PSA 62.99, QED 0.21
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCSC
InChIKey: ACKQPWKIDIWKNX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 550.77, ALogP 4.6, HBA 9, HBD 1, PSA 65.99, QED 0.35
Compound (SMILES): CC[N+](CC)(CC)CCCCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: FXBKAVKFPWOCQQ-CMBBICFISA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.6, ALogP 6.67, HBA 1, HBD 0, PSA 9.23, QED 0.21
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)c(C/C=C(\C)CCC=C(C)C)c3o2)ccc1O
InChIKey: PPYVSZXPYMTRKN-LZYBPNLTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.5, ALogP 5.82, HBA 6, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CCC)OC(C(=O)O)=C[C@@H]1O
InChIKey: AOSPNVXHHCUOQM-CEIJYURPSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.47, ALogP -0.58, HBA 7, HBD 6, PSA 165.42, QED 0.23
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-n2ccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: ZFCNVKABVPLJJM-NXEZZACHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 381.41, ALogP 3.5, HBA 7, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): C=CCNCC(=O)N1CCc2sccc2C1c1ccccc1
InChIKey: ANKXZXKDJLKNOR-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.44, ALogP 3, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: BVYIKBKMXWQFAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 489.59, ALogP 5.42, HBA 5, HBD 0, PSA 66.65, QED 0.33
Compound (SMILES): COc1cc2nc(N3CCC(N(C)C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: FMHUQOTVHWGPKK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.68, ALogP 4.25, HBA 8, HBD 1, PSA 65.99, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccn(S(=O)(=O)c3ccccc3)c12
InChIKey: YZXUXBNFEONHAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 635.75, ALogP 5.12, HBA 10, HBD 2, PSA 156.23, QED 0.22
Compound (SMILES): CC(F)(F)c1cccc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: YRSZQQILDIHZRT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.37, ALogP 4.46, HBA 6, HBD 2, PSA 75.62, QED 0.66
Compound (SMILES): C[C@]12CC[C@H](O)CC1=C([N+](=O)[O-])C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: WPUVDOBOJISLQZ-PYIPEPBXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.51, ALogP 5, HBA 4, HBD 1, PSA 76.26, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(COc3ccc(Cl)c(Cl)c3)c(C3CC3)cn12
InChIKey: XLCJRUIKGPCZSQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.31, ALogP 3.86, HBA 6, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1n[nH]nc1O
InChIKey: CTPZCVRODHKARO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.18, ALogP 2.8, HBA 4, HBD 3, PSA 90.9, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(-c3ccccc3)[se]2)cc1
InChIKey: FMNYHPPTHRSLST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 363.3
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccncc2)C1=O
InChIKey: MHUKTLIQBRVPAF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 449.55, ALogP 5.03, HBA 7, HBD 2, PSA 126.3, QED 0.36
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4F)CC3)c2cc1OC
InChIKey: BRCWLGRPSALMDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 494.62, ALogP 3.61, HBA 8, HBD 1, PSA 65.99, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: HWQDXMARUNIKFL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 472.99, ALogP 3.84, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): Cc1cnc2[nH]cnc2c1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
InChIKey: YRBKYXALWNAECE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of recombinant GST-tagged human Tyro3 (451 to 890 residues) cytoplasmic domain expressed in Baculovirus expression system using poly (Glu-Ala-Tyr) peptide as substrate after 5 mins in presence of ADP by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.44, ALogP 4.74, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): COc1ccc(OC)c(Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIKey: NOCZBAPODZWEKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 420.52, ALogP 3.73, HBA 8, HBD 2, PSA 74.78, QED 0.6
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2cc[nH]c12
InChIKey: HHCHXGKUZNYZPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 530.65, ALogP 4.72, HBA 8, HBD 2, PSA 124, QED 0.35
Compound (SMILES): Fc1cccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c1
InChIKey: BBWOOOREENNAAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 402.36, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c2[nH]c(CN3CCCC3=O)nc12
InChIKey: SUBWHJLGYZCPRD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.42, ALogP 3.48, HBA 4, HBD 2, PSA 87.9, QED 0.59
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3cc[nH]n3)c2c1
InChIKey: MXYFRVNXUQVOQV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate incubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.41, ALogP 3.27, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CCCCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: QSUZYQZAQILTBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1485.6 nM (pChEMBL 5.829999923706055)
Descriptors: MW 400.46, ALogP 1.61, HBA 5, HBD 2, PSA 121.93, QED 0.72
Compound (SMILES): CC(=O)C(CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChIKey: URAPCXOBTVOBRK-NLXGDKCYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1772.66
Compound (SMILES): Cn1ccc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)n1
InChIKey: QPVWAUNWSZTPFT-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.46, ALogP 0.31, HBA 8, HBD 1, PSA 107.99, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(N)cc3nc(-c4ccco4)oc23)cc1
InChIKey: PAEQOPLSFHWCHW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 4.65, HBA 4, HBD 1, PSA 65.19, QED 0.55
Compound (SMILES): Ic1[nH]nnc1-c1ccnc(-c2cn(CCc3cccc4ccccc34)cn2)c1
InChIKey: GBYIAZVBQUPCIC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 uM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 uM sodium L-ascorbate, 5 uM ammonium iron(II) sulfate. Reaction product is determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen Streptavidin-coated Donor beads, and AlphaScreen Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 ug/ml beads.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.32, ALogP 4.73, HBA 5, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): Nc1oc2c(-c3ccccc3Cl)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: FBDPZQVATXMGMR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 388.23, ALogP 6.27, HBA 4, HBD 2, PSA 64.08, QED 0.43
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc4c3OC(F)(F)O4)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: HWQRTZYDLYMZFE-OBMJPTGESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.49, ALogP 2.72, HBA 6, HBD 0, PSA 62.32, QED 0.37
Compound (SMILES): O=C1CCCN1c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: UUFTURFRQQMELS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.91, ALogP 3.61, HBA 5, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): O=C(Nc1nc(CCCO)c(CCO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: GQVLIBJWHNDFPR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.52, ALogP 4.49, HBA 6, HBD 4, PSA 94.48, QED 0.34
Compound (SMILES): CSc1nc(Nc2cccc(O)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: UCAYUUMNGQYDBJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.5, ALogP 4.8, HBA 7, HBD 2, PSA 75.86, QED 0.36
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIKey: HZDWGCSFYUCUQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.67, ALogP 5.2, HBA 8, HBD 2, PSA 87.55, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(CN2CCC3(CCCCO3)CC2)cc1
InChIKey: RXOPZUPBTAVBAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-S1 cells by automated planar chip-based electrophysiology
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.47, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cc(F)ccc2F)n1)C1CC1
InChIKey: OFWGSSJSAWQKRK-GHMZBOCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.42, ALogP 4.24, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): CC1CCCCC1N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: GVEYIRBPTHBSFV-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 4006 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.57, ALogP 4, HBA 4, HBD 1, PSA 62.54, QED 0.66
Compound (SMILES): Cc1cc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIKey: OVZCFDSZHNYEBG-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.58, ALogP 0.87, HBA 10, HBD 1, PSA 125.81, QED 0.4
Compound (SMILES): O=C(C1COC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: HGBZXEUTYGHBGZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 487, ALogP 4.61, HBA 5, HBD 0, PSA 50.08, QED 0.41
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4cccc(F)c4)SC3)cc2[nH]1
InChIKey: LJIRTPKXDSSMLG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.4, ALogP 2.59, HBA 5, HBD 3, PSA 85.4, QED 0.68
Compound (SMILES): COc1ccccc1-n1nc(C2=CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIKey: WPRLJZAJPBKBLN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.96, ALogP 6.56, HBA 4, HBD 0, PSA 36.28, QED 0.48
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)cnn1C(C)(C)C
InChIKey: GNQPYOOQTOYIEY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.45, ALogP 5.86, HBA 5, HBD 0, PSA 53.08, QED 0.46
Compound (SMILES): CCCN(CC(C)(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: DGRXFBAECAGQLC-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.49, ALogP 3.5, HBA 4, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): O=C(C1CCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4F)cn23)CC1
InChIKey: FKVFIEMLHHIPJB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 503.02, ALogP 5.91, HBA 4, HBD 0, PSA 40.85, QED 0.34
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NCC3CC3)nc(-c3cccc(C(F)(F)F)n3)n2)c1
InChIKey: MVIKPHSCGJFANI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132H homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol) containing 5 μM NADPH and 37.5 μM NADP; 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 60 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: IDH1-R132C homodimer enzyme is diluted to 0.1875 μg/ml in 40 μl of Assay Buffer (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA) containing 5 uM NADPH and 28.75 uM NADP. The concentration of alpha-ketoglutarate in the Substrate Buffer is 1 mM.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.38, ALogP 4.53, HBA 7, HBD 2, PSA 99.41, QED 0.56
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4cccc(C(F)(F)F)c4)c(N)oc23)ccn1
InChIKey: HGDJPWIVWFLKKP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 384.36, ALogP 5.54, HBA 5, HBD 2, PSA 76.97, QED 0.48
Compound (SMILES): NC(=O)c1ccc(OCc2cccc(Br)c2)cc1
InChIKey: WNYIDDKTEYNPSM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 306.16, ALogP 3.13, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): COc1cc(OC)c(F)c(COc2ccc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c1F
InChIKey: ZLCBINXLKXLLHP-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 512.56, ALogP 4.39, HBA 7, HBD 2, PSA 84.95, QED 0.46
Compound (SMILES): CC1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: PTCVBQDKOCSZKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 289.34, ALogP 2.86, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cccc(Br)c1
InChIKey: JXAKOAQJURHBQY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.82, ALogP 7.12, HBA 4, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): COc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: CLACZPUCNNNHSO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.94, ALogP 5.16, HBA 5, HBD 0, PSA 39, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N1CCCCC1
InChIKey: SEMKPYKSTOIFPK-RMKNXTFCSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 21240 nM (pChEMBL 4.670000076293945)
Descriptors: MW 379.41, ALogP 4.24, HBA 5, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: MHKULWPFXFEECH-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 667.65, ALogP 5.64, HBA 6, HBD 3, PSA 127.25, QED 0.09
Compound (SMILES): NCCCCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: IIWORMMMUYFWCH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine receptor A3 expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 531.62, ALogP 2.96, HBA 11, HBD 3, PSA 164.41, QED 0.18
Compound (SMILES): CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2
InChIKey: GFCZUPDCDRTINM-AATRIKPKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to His-tagged AKT1 PHD (unknown origin) by SPR assay
Measurement: Kd = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 397.43, ALogP 2.56, HBA 8, HBD 2, PSA 111.16, QED 0.44
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(F)c(Cl)cc3O2)cc1
InChIKey: YYSUSAXHTNUMFA-HOCLYGCPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.82, ALogP 4.28, HBA 4, HBD 1, PSA 64.99, QED 0.73
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(C)CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: JIHITVNXCYIFQA-YREGAECOSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1815.77
Compound (SMILES): COc1cc2[nH]c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: FYEQJLDNQJUZMM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 3.58, HBA 5, HBD 2, PSA 83.66, QED 0.55
Compound (SMILES): COCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: ZSYSQOMASXIARJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 403.82, ALogP 3.22, HBA 7, HBD 1, PSA 95.7, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C)C(C)(C)C
InChIKey: VAEIJFFPKZPXQK-AYZHRIAMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 488.63, ALogP 3.38, HBA 6, HBD 2, PSA 110.8, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)c(=O)n2C
InChIKey: OQCGNDZDLGRDBK-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.99, ALogP 2.69, HBA 8, HBD 1, PSA 102.64, QED 0.55
Compound (SMILES): OCC1CCCC(c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length ERalpha (unknown origin) assessed as reduction in E2 induced response after 24 hrs by cell based ERE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)oc2c1cc(O)c1ccccc12
InChIKey: IECRKIGLIYLQST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 401.25, ALogP 6.44, HBA 4, HBD 1, PSA 59.67, QED 0.4
Compound (SMILES): C=C(C)c1ccc2c(c1)CC[C@H]1[C@](CC(=O)OC)(C(=O)O)CCC[C@]21C
InChIKey: MQHMSELRFQFQFA-QIJUGHKUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 356.46, ALogP 4.36, HBA 3, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: YNOWHDNGRNBDQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 346.47, ALogP 4.43, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(Br)ccc1O
InChIKey: UZEXZCVWQGHWCA-FNORWQNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 319.15, ALogP 3.76, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(-c2ccc(OCCN3CCCCC3)cc2C)[se]1
InChIKey: ZCDMMPPECKZMSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2369 nM (pChEMBL 5.619999885559082)
Descriptors: MW 454.47
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(CCN2CCCCC2)CC1
InChIKey: HPVSJBJBJYQDTR-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.5, ALogP 1.21, HBA 6, HBD 0, PSA 62.32, QED 0.76
Compound (SMILES): Cn1ccc2ccc(N(CC(O)Cn3c4ccccc4c4ccccc43)S(C)(=O)=O)cc21
InChIKey: BRDBFSDHZVOKRX-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 4.11, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccccc3F)CC2)c2c(C)cc(=O)oc2c1
InChIKey: NCDBRVXJUNRBFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.49, ALogP 4.14, HBA 5, HBD 0, PSA 45.92, QED 0.45
Compound (SMILES): c1ccc2c(c1)OCCC2Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: XLKANUGVGKJAFP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 358.41, ALogP 3.3, HBA 6, HBD 1, PSA 81.51, QED 0.61