lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c2cnc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc12
InChIKey: RZUHMSVMXBSNEY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.26, ALogP 2.6, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1cn(CCO)cc1C(=O)O
InChIKey: YXPCQSVIXLOPQD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.36, ALogP 1.51, HBA 8, HBD 4, PSA 150.71, QED 0.45
Compound (SMILES): CCSc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(SCC)n1
InChIKey: FUVWUPVZHLQUGE-AKGWNBJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 687.73, ALogP 7.01, HBA 10, HBD 1, PSA 89.83, QED 0.14
Compound (SMILES): CCN(CC)C(=O)C1=C(C)NC(=S)NC1c1ccc(OC)c(O)c1
InChIKey: WZROWSGBENWGCI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.46, ALogP 2.06, HBA 4, HBD 3, PSA 73.83, QED 0.71
Compound (SMILES): CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CCC3)CC4)c2)CC1
InChIKey: IXZVJTRRPOHKJF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 549.68, ALogP 5.24, HBA 7, HBD 3, PSA 108.06, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc(F)c1
InChIKey: QEFMJVCBMXAFTB-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 377.43, ALogP 2.6, HBA 7, HBD 0, PSA 73.87, QED 0.7
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2o1
InChIKey: VWRJVNQMQSICGG-LICLKQGHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.35, ALogP 2.44, HBA 7, HBD 1, PSA 127.7, QED 0.42
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: QWZRLWPZUYSZMD-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 505.62, ALogP 6.07, HBA 5, HBD 0, PSA 54.37, QED 0.32
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(C)cc3C)CC2)c(=O)c2ccccc12
InChIKey: RXHJUPNAJSDXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 505.62, ALogP 2.4, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: KQVNWJXQFRWTDU-JCNLHEQBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.46, ALogP 6.02, HBA 7, HBD 2, PSA 87.58, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc2c3c1CCN3CCNC2
InChIKey: RRUGUXQFWWMSSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 242.24, ALogP 2.17, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(N)=O)cc1
InChIKey: HVCYKNQNKTXZHC-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 361.49, ALogP 4.61, HBA 2, HBD 2, PSA 62.12, QED 0.71
Compound (SMILES): O=S(=O)(NCc1cccc(F)c1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: HQQQBRURCVIDJN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482, ALogP 4.22, HBA 6, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(N)=O)cc3)c2O)cc1
InChIKey: JDRODFWUHRYKQZ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.35, ALogP 3, HBA 5, HBD 3, PSA 101.13, QED 0.69
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: HQMANUYLFYHNCZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 446.51, ALogP 3.52, HBA 8, HBD 3, PSA 102.85, QED 0.56
Compound (SMILES): O=C(O)c1cnn(-c2nc3cnn(Cc4ccc(-c5ccccc5)cc4)c3c(=O)[nH]2)c1
InChIKey: MDDXDKLDZZGNIL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.41, ALogP 2.72, HBA 7, HBD 2, PSA 118.69, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)ccc12
InChIKey: POQDEQXUQQWITL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 catalytic activity using supercoiled pRYG DNA as substrate measured after 45 mins in presence of ATP by agarose gel electrophoresis
Measurement: IC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 490.42, ALogP 5.19, HBA 6, HBD 1, PSA 119.52, QED 0.3
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1)C2.O=C[O-]
InChIKey: GLSRKSNSOOXNLR-CGRXZLHLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 389.88, ALogP 4.93, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1cccc2cc(-c3cc(=O)oc4cc(OCC(C)=O)ccc34)c(=O)oc12
InChIKey: RFZDHUPROIEYEO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.36, ALogP 3.54, HBA 7, HBD 0, PSA 95.95, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2)N1Cc1ccccc1
InChIKey: CXXMITPJMNSSPY-UKILVPOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.49, ALogP 4.86, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CN1C(=O)C(CCC2CCCCC2)(c2ccccc2)N=C1N
InChIKey: MVFBZVZUDDWALG-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.42, ALogP 3.03, HBA 3, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): Cl.O=C1COc2c(cc(O)cc2C(O)CNCCCc2cccc(C(F)(F)F)c2)N1
InChIKey: UERQWAIKWCTINI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 410.39, ALogP 3, HBA 5, HBD 4, PSA 90.82, QED 0.53
Compound (SMILES): Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccccc2oc1=O
InChIKey: HEPGVGITKWTDBU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 173.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 340.33, ALogP 1.4, HBA 6, HBD 2, PSA 101.54, QED 0.7
Compound (SMILES): Cc1ncn(C)c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(Cl)c3)C2)[nH]1
InChIKey: KLHYDNVEAJQGOW-WMLDXEAASA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 412.93, ALogP 3.97, HBA 5, HBD 1, PSA 79.7, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NDTPPCMMWLHFIY-GJSUQYHZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.42, ALogP 0.72, HBA 10, HBD 6, PSA 166.14, QED 0.27
Compound (SMILES): CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2nccs2)c2ncc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: OEVNYXUGKVJBIX-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 497.64, ALogP 5, HBA 6, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)CCc2ccccc21
InChIKey: PDGDTQLLJKBTHW-JLHYYAGUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/Cyclin T expressed in baculovirus in Sf9 insect cells using SPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of ATP incubated for 50 mins by ADP-GloTM assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 274.32, ALogP 3.78, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc4[nH]ccc4c3)s2)cc1O
InChIKey: CTVULZKIMQYSME-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.35, ALogP 3.76, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C#CCN(CC#C)CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UNBIBGYWDSLDCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 339.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 317.44, ALogP 3.09, HBA 3, HBD 1, PSA 28.16, QED 0.83
Compound (SMILES): CC(C)=CCc1ccc(O)c2c(=O)c3c(O)cc(C)c(O)c3oc12
InChIKey: DEIFZRLGFIYTQK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) cells using PNPP as substate preincubated for 5 mins followed by substrate additon and measured after 15 mins
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 326.35, ALogP 3.88, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): COC(=O)CC[C@H]1N[C@H](C(=O)NCc2ccc(F)cc2)Cc2c1[nH]c1ccccc21
InChIKey: BWDFPQXMRYCTCK-UXHICEINSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.46, ALogP 3.13, HBA 4, HBD 3, PSA 83.22, QED 0.55
Compound (SMILES): CN(C)c1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1
InChIKey: DIQAKQHNMJSKDT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.41, ALogP 4.05, HBA 6, HBD 0, PSA 68.09, QED 0.43
Compound (SMILES): CC(C)CCN1CC(=O)Nc2cnc(Nc3ccc(O)c(F)c3)nc21
InChIKey: PTGVDPDATIDBBQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 345.38, ALogP 2.87, HBA 6, HBD 3, PSA 90.38, QED 0.72
Compound (SMILES): Cc1[nH]ncc1-c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: IBFKLOUGSHDCGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.47, ALogP 3.95, HBA 4, HBD 4, PSA 107.11, QED 0.38
Compound (SMILES): CCN(C(=O)CCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1
InChIKey: VHOOCQWWTZGDNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal Met/His6-tagged recombinant human ALDH1A1 (Ser2-Ser501 residues) expressed in Escherichia coli cells using propionaldehyde as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.5, ALogP 2.9, HBA 6, HBD 0, PSA 87.21, QED 0.55
Compound (SMILES): CC(C)c1cccc(N2CCC(C(=O)O)C2)c1
InChIKey: RSAMYDYPMMPBTI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 233.31, ALogP 2.72, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(Nc1nc2ccc(-c3cccc(CO)c3)cc2s1)c1ccccc1Br
InChIKey: JSEIDKJTZNWGKR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release using PGH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-UV-HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.33, ALogP 5.47, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCCCCCCC(=O)NO)c2nonc12
InChIKey: DKKWVGYRUAULAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.45, ALogP 1.34, HBA 8, HBD 3, PSA 137.66, QED 0.32
Compound (SMILES): COc1cc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)ccc1F
InChIKey: AJIDOXRNLDGLOO-MRXNPFEDSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.45, ALogP 2.88, HBA 6, HBD 1, PSA 71.76, QED 0.73
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1CC1CCCCC1
InChIKey: UPJWYWWPXVKSNC-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.69, ALogP 6.08, HBA 6, HBD 2, PSA 102.68, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccnc2cccnc12
InChIKey: HDYMAMWGPQYCJR-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 531.5, ALogP 4.69, HBA 8, HBD 1, PSA 107.71, QED 0.32
Compound (SMILES): CCCCNC(=O)C([C@H]1O[C@@H]1c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)C(=O)c1ccccc1
InChIKey: LJJHANCJXZHMNY-KPRFIHOGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using fluorogenic Z-FR-MCA as substrate preincubated for 5 mins followed by substrate addition by spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.56, ALogP 4.66, HBA 5, HBD 1, PSA 105.08, QED 0.18
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(-c4ccccc4)cc3)C2=O)cc1
InChIKey: BWXZVJUHDMMPHO-STZFKDTASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 431.54, ALogP 5.45, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1
InChIKey: KUOYCOBLIGDUFP-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 520.01, ALogP 4.55, HBA 8, HBD 0, PSA 102.68, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cc[nH]c2)[C@@H](O)[C@H]1O
InChIKey: JXFASNVVYCKOKY-IDTAVKCVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-Terminal GST tagged human GSK3A expressed in baculovirus expression system after 1 hr by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.33, ALogP -0.79, HBA 10, HBD 4, PSA 161.4, QED 0.44
Compound (SMILES): CCN(C)c1nc(N(C)C2CCN(C)C2)nc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc12
InChIKey: YCUVXTMATYQVFD-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.65, ALogP 2.38, HBA 9, HBD 1, PSA 99.49, QED 0.54
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNc2ccccc2)c1.Cl
InChIKey: YQGLZBOMEWLMMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 300.36, ALogP 2.89, HBA 4, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): C[C@H](CCCOc1ccccc1Cn1c(C(F)(F)F)cnc1-c1ccc(C#N)cc1)CC(=O)O
InChIKey: DXLKPRPZCXLXEJ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 471.48, ALogP 5.76, HBA 5, HBD 1, PSA 88.14, QED 0.38
Compound (SMILES): CCN(CC)CCNc1cc2nc(/C=C/c3ccc(C(C)C)c(O)c3)n(C)c(=O)c2cc1F
InChIKey: KZFSZFOXXNLVRD-PKNBQFBNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.57, ALogP 4.83, HBA 6, HBD 2, PSA 70.39, QED 0.49
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](O)CC3)c12
InChIKey: CCYIACUGOTYITD-KYZUINATSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 247.3, ALogP 1.58, HBA 3, HBD 3, PSA 81.77, QED 0.72
Compound (SMILES): NC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: VFVBALBAJFNNDO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 365.51, ALogP 3.56, HBA 6, HBD 1, PSA 67.93, QED 0.75
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[C@H]4OCc1cn(-c2cccc(C)c2)nn1
InChIKey: PQFQTWBWWAXUGP-YARKDQTMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 41710.6 nM (pChEMBL 4.380000114440918)
Descriptors: MW 519.73, ALogP 6.83, HBA 6, HBD 0, PSA 66.24, QED 0.39
Compound (SMILES): Nc1ccccc1C(O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OLCBGBWDJYWHRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 354.43, ALogP 2.66, HBA 4, HBD 3, PSA 106.41, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C(\C)c2nc3ccccc3[nH]2)cc1
InChIKey: OVYIPLPIMZQIBT-YBFXNURJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.4, ALogP 2.27, HBA 5, HBD 2, PSA 96.44, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VBOIHAUNPPJXMO-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 317.69, ALogP 4.46, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](C)O2
InChIKey: POBVAFZRZCFXQE-BZNIZROVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 324.38, ALogP 2.32, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ncn1
InChIKey: FIJWVLHCGSBUTG-PDZLRURDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.54, ALogP 4.14, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Oc3ccc4c(c3)B(O)OC4)ncc2C(F)(F)F)c1
InChIKey: NQZFAGIGTAKLAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.19
Compound (SMILES): C[C@@H](O)CN1CCN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PHGOEMMHIGVMIN-RLDYEDSHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 422.54, ALogP 2.8, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2
InChIKey: HKYPXOMYYLFODP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.49, ALogP 4.97, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CN[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: PIJKTAGXVDAAAT-OQEOFVATSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.17
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(N)=O
InChIKey: VJLOACVLEMHBTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.51, ALogP 4.59, HBA 4, HBD 3, PSA 102.68, QED 0.46
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=S)Nc4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)CC3)cc12
InChIKey: QDRXRSYKXXJICW-MHZLTWQESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP in human U87MG cells using Suc-Gly-Pro-AMC as substrate by fluorescence based assay
Measurement: IC50 = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 875.91, ALogP 5.49, HBA 12, HBD 4, PSA 189.82, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2F)nn1
InChIKey: HKASPDXSBZBHPQ-VQHVLOKHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 369.35, ALogP 3.09, HBA 6, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2c(F)cccc12
InChIKey: XBTCVLOARWBGNT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 509.58, ALogP 2.15, HBA 8, HBD 1, PSA 96.77, QED 0.47
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2O)cc1
InChIKey: WREAQMXXCUARJD-DAFODLJHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.37
Compound (SMILES): CCS(=O)(=O)N1CC(Oc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIKey: SJINSMXRIOLHPI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.93, ALogP 3.04, HBA 5, HBD 0, PSA 79.81, QED 0.72
Compound (SMILES): CCCCc1nc(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)c(C(=O)O)n1C
InChIKey: QELUWCKYZGMBHR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.9, ALogP 4.54, HBA 5, HBD 3, PSA 104.45, QED 0.49
Compound (SMILES): c1cc(Oc2cn(C3CC3)nc2C2CCOCC2)cc(Nc2ccnc(NC3CCOCC3)c2)n1
InChIKey: WHBKZHOCVCXTPT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.58, ALogP 5.03, HBA 9, HBD 2, PSA 95.35, QED 0.47
Compound (SMILES): COC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RYJMFXKDQFMVIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor by fluorimetric analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 287.27, ALogP 2.96, HBA 5, HBD 0, PSA 78.67, QED 0.48
Compound (SMILES): O=C1C(=O)N(c2ccccc2F)C(=O)N1c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: KMPIZEMWUYBAIN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 160.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.47, ALogP 4.79, HBA 3, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): COC1CCN(C(=O)Nc2ccc(-c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](NC(=O)OCc6ccccc6)C5)c5ccccc5)n4)cc3)cc2)CC1
InChIKey: XFKWGSIYZFJIRL-JIEFWVTHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 824.98, ALogP 7.5, HBA 7, HBD 4, PSA 161.23, QED 0.11
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: UCAJBRLLRJQVTF-NTCAYCPXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 651.9, ALogP 5.72, HBA 6, HBD 2, PSA 80.91, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OC4)ncc2Cl)c1
InChIKey: OVAOFLCVOCUZMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 421.65
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccccc2)cc1)NCc1ccc(F)cc1
InChIKey: OYAAKNMJNYAGBS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of human Cav3.3 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 620.84, ALogP 8.75, HBA 5, HBD 1, PSA 47.94, QED 0.16
Compound (SMILES): Cn1c(F)c(-c2cc(C(F)(F)F)c3nn(C4CCNCC4)cc3c2)ccc1=O
InChIKey: UITORJDEMKPKGW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.37, ALogP 3.48, HBA 5, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CNC(C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: YNOYWPJNWOKIOD-VIUUMSQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 643.7, ALogP 0.58, HBA 8, HBD 8, PSA 234.67, QED 0.09
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CC)c(=O)c2cc1F
InChIKey: GFIJVMLFGCRTLP-NTCAYCPXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 464.63, ALogP 5.99, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3F)CC2)c(F)c1
InChIKey: BIXAUPGLELMGCD-UHFFFAOYSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 390.39, ALogP 2.58, HBA 4, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): CC(C)(O)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIKey: DMFIGSKKOIDXMB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.53, ALogP 3.9, HBA 7, HBD 4, PSA 99.17, QED 0.45
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
InChIKey: ZFXLYGMBPFOQTL-AEFFLSMTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 536.54, ALogP 2.77, HBA 9, HBD 2, PSA 132, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccc(-c3nnn[nH]3)cc2)SC(=S)N1CCc1cccc(C(F)(F)F)c1
InChIKey: ANOZGRGIAANQJX-WJDWOHSUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone marrow derived macrophage cells assessed as effect on IL-1beta production in presence of nigericin by ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 461.49, ALogP 4.33, HBA 6, HBD 1, PSA 74.77, QED 0.45
Compound (SMILES): CC(C)OC(=O)NC12CC([C@H](C)C(=O)Nc3ccc(F)cc3)(C1)C2
InChIKey: QLQSPXDAPAOFQV-RGZNSWCXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 334.39, ALogP 3.46, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1CC1CC1
InChIKey: IRPSDSAYDMWHCN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.25, ALogP 2.21, HBA 2, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): O=C(NCCCCN1CCC(Cc2ccccc2)CC1)c1cccc(CO[N+](=O)[O-])c1
InChIKey: MINRMRUBDGXGCE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 425.53, ALogP 3.86, HBA 5, HBD 1, PSA 84.71, QED 0.34
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: PKYCMFOYEJSVPY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 358.82, ALogP 2.98, HBA 4, HBD 1, PSA 72.63, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: RTZWWZLSYSTNKU-VJMNTWHBSA-O
Target: Chromobox protein homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P83916
Assay: Binding affinity to CBX1 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1470.53
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)C(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: BXNAGUTWCPKIKB-MWWWQXCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.7, ALogP 6.47, HBA 3, HBD 1, PSA 43.78, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
InChIKey: NEGZUEBSGUQPGC-JREFTPJBSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1061.26
Compound (SMILES): CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C)CC3)c1
InChIKey: VXKAOEFNKQZVOS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.66, ALogP 4.95, HBA 7, HBD 3, PSA 108.06, QED 0.27
Compound (SMILES): CN1C(=O)CC(c2ccccc2)N=C1SCc1cn(-c2ccccc2)nn1
InChIKey: MISUHWOOCZVMAS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin) after 30 mins by Kinase-Glo assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.47, ALogP 3.46, HBA 6, HBD 0, PSA 63.38, QED 0.7
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc(NS(C)(=O)=O)cc1-3
InChIKey: KKWYBHRMWOCFSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 328.44, ALogP 2.81, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C5CC5)ccc34)cc12
InChIKey: BYBOJNJGYJTFQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.46, ALogP 4.27, HBA 3, HBD 3, PSA 82.8, QED 0.33
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NC[C@@H](C)C(C)(C)O
InChIKey: KXIRRUKNVWVLHV-CQSZACIVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.57, ALogP 4.39, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): CN1c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(=O)C1(C)C
InChIKey: CIDAYSNVWURYBG-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 435.45, ALogP 5.3, HBA 4, HBD 2, PSA 70.67, QED 0.69