lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cnccn2)c2cc3c(cc2O)OCO3)C1
InChIKey: TXZJGCOQAVGTEX-BSOCMFCZSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.46, ALogP 2.6, HBA 8, HBD 2, PSA 106.04, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
InChIKey: HPIBKLMNZIHAGI-QFIPXVFZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 518.57, ALogP 1.9, HBA 7, HBD 2, PSA 126.93, QED 0.39
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C(F)(F)F)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NESJQOBHRORPAZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 655.19, ALogP 7.81, HBA 6, HBD 1, PSA 67.23, QED 0.22
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: CKUUSFMZVFVTFH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 518.5, ALogP 5.66, HBA 6, HBD 2, PSA 93.32, QED 0.31
Compound (SMILES): CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)n1
InChIKey: INBUXJKSPYDDLE-NLMOZGTASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 557.62, ALogP 5.31, HBA 8, HBD 4, PSA 113.09, QED 0.25
Compound (SMILES): Nc1nc(-c2ccc([N+](=O)[O-])cc2)cn2c1nc1ccccc12
InChIKey: NHGXAKDMFCTHQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 305.3, ALogP 3.04, HBA 6, HBD 1, PSA 99.35, QED 0.45
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: CKIPXVNSJRXNTQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 340.5, ALogP 2.16, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: AOIUNCWUUVPCDA-UENFOFCHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 420.46, ALogP 4.59, HBA 4, HBD 1, PSA 70.71, QED 0.66
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)cc(Cc3ccccc3)n2)nn1
InChIKey: NHQUTFHEUWTKHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.33, ALogP 1.57, HBA 5, HBD 1, PSA 86.69, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)[nH]c(=O)c3)c1S2
InChIKey: DOHPSFSSPRDSCQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.51, ALogP 3.94, HBA 5, HBD 1, PSA 54.56, QED 0.56
Compound (SMILES): O=C(NCCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1
InChIKey: GZRZTVNBEPEBSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 4392 nM (pChEMBL 5.360000133514404)
Descriptors: MW 560.1, ALogP 5.37, HBA 5, HBD 3, PSA 103.43, QED 0.31
Compound (SMILES): CCCNc1nc(NCc2nccn2C)nc(N2CCCC2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: WZOIJPKAYSPERT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 using synthetic peptide as substrate by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.7, ALogP 2.94, HBA 10, HBD 3, PSA 129.96, QED 0.31
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@H](CC(=O)O)CC4)CC3)cc12
InChIKey: DIJOGBQYCAXFRN-RUCARUNLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.54, ALogP 5.64, HBA 4, HBD 2, PSA 78.45, QED 0.48
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNC3CCCC3)n2)cn1
InChIKey: QQDIXZNVRDTWJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 5499 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.43, ALogP 3.84, HBA 7, HBD 3, PSA 98.55, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(N)n3nc(C(O)c4c(F)cccc4F)nc3c2C#N)c1F
InChIKey: VLLMDXWWQMNKSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of L0058RED from adenosine A2A receptor (unknown origin) in Tag-lite labeled cells measured after 45 mins by fluorescence based HTRF assay
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 421.34, ALogP 2.62, HBA 8, HBD 2, PSA 136.91, QED 0.52
Compound (SMILES): CN(c1cc(N(C2CCN(C(=O)OC(C)(C)C)CC2)C(F)(F)F)ncn1)C1CCN(S(C)(=O)=O)CC1
InChIKey: MEDWQGXFIDOKGK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.62, ALogP 3.06, HBA 8, HBD 0, PSA 99.18, QED 0.53
Compound (SMILES): Cc1noc(C)c1Cc1ccnc(N2CCc3c(C(N)=O)cccc32)c1
InChIKey: FXAOQLHTYLNTCI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 348.41, ALogP 3.07, HBA 5, HBD 1, PSA 85.25, QED 0.78
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1cnn[nH]1
InChIKey: ZMTHWXJUAJSENG-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.48, ALogP 2.48, HBA 4, HBD 1, PSA 82.19, QED 0.83
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIKey: MOEZPDUAQOMEAD-XBQHBRIDSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to 6His-tagged HMGB1 (unknown origin) incubated for 15 mins by MST analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1260.38
Compound (SMILES): CCCCOC(C)(C)c1ccc(S(=O)(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1
InChIKey: FIZYNUOQYNRWJS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.6, ALogP 4.48, HBA 8, HBD 0, PSA 92.54, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: BVXQHSRGCUOBMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.48, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccccn2)CC1
InChIKey: NJMHKVAICPWFEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.53, ALogP 2.22, HBA 6, HBD 0, PSA 73.82, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3cccnc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: XKRQGUJTOCNBJM-OSMGYRLQSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): Nc1nc2cc(O[C@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1Cl
InChIKey: CLNRVOKXAUHYMB-OKLJIELZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.9, ALogP 2.03, HBA 10, HBD 4, PSA 154.56, QED 0.35
Compound (SMILES): O=C(c1ccc(Sc2ccc(O)cc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: VUMNISDCWCSJII-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.53, ALogP 4.98, HBA 5, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1ccn2CO
InChIKey: AZJRZDXLKGCLQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.43, ALogP 3.67, HBA 9, HBD 2, PSA 132.67, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2cc(Cl)ccc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: SBTAGVYSJMZSQE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): CONC(=O)c1ccccc1Nc1nc(Nc2cc(C)nn2C(C)C)ncc1Cl
InChIKey: DQJHAIQBYFOVSM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 22140 nM (pChEMBL 4.659999847412109)
Descriptors: MW 415.89, ALogP 3.99, HBA 8, HBD 3, PSA 105.99, QED 0.5
Compound (SMILES): Oc1ccc(Cl)cc1-c1nnc[nH]1
InChIKey: CTYOCUPDGKCDGN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 195.61, ALogP 1.83, HBA 3, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): CC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)OC)cc1
InChIKey: LNYVJCQWSVAXHA-SFHVURJKSA-N
Target: Integrin subunit alpha 2b/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q8R2H2
Assay: Inhibition of fibrinogen binding to rat platelet integrin alpha2b beta3 by ELISA based solid phase binding assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.44, ALogP 2.87, HBA 4, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): O=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(Br)cc1
InChIKey: RXAQDKJNGFBNFH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 444.33, ALogP 6.11, HBA 4, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): CN1C(=O)C(C(=O)NC(C)(C)CC(C)(C)C)(N2CCCC2=O)c2ccccc21
InChIKey: XUPWMEVELMVXJA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 385.51, ALogP 2.81, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): Nc1cc(Cc2ccn(Cc3ccc4ccccc4c3)n2)c2nn[nH]c2n1
InChIKey: BENIAAOCTYOIOE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.41, ALogP 2.92, HBA 6, HBD 2, PSA 98.3, QED 0.52
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(OC)c5)c4n3)cc2)CC1
InChIKey: ICMRBBNOUREBEL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.59, ALogP 5.25, HBA 7, HBD 1, PSA 53.52, QED 0.44
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4ccc(F)cn4)CC[C@]3(C)CC[C@]12C
InChIKey: MUENUQLHXOINNW-JIYWGDHNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 602.75, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): Cc1c(-c2ccc(CO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: RROCQWVRDHEKQM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 332.4, ALogP 4.59, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: GTRNRPRCFZQDNV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 391.19, ALogP 2.51, HBA 7, HBD 1, PSA 107.88, QED 0.53
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: KGAMZBZTAXISDG-XZLRCCORSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) using FITC-DGpYPEPA-NH2 as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 783.73, ALogP -3, HBA 11, HBD 9, PSA 324.4, QED 0.07
Compound (SMILES): CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: OBLQJQOSNYVMTK-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 445.91, ALogP 4.51, HBA 7, HBD 2, PSA 101.38, QED 0.41
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F
InChIKey: HIVZWGFKJDAQNI-MFOYZWKCSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 288.23, ALogP 2.15, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XEGJZKJPNSCUIS-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 537.41, ALogP 6.5, HBA 5, HBD 1, PSA 82.06, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(C(CC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: FQOWZQYVIFDJJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 540.48, ALogP 3.65, HBA 5, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): COC(=O)c1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)n2)c(OC)c1
InChIKey: OROGRBVRZJZUHW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 571.57, ALogP 5.3, HBA 9, HBD 3, PSA 140.77, QED 0.17
Compound (SMILES): CNC(=O)c1cc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)ccc1F
InChIKey: IKIZTYNNLWGANX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.53, ALogP 5.06, HBA 5, HBD 2, PSA 84.86, QED 0.39
Compound (SMILES): N#CCc1ccccc1OCc1cccc(C(=O)O)c1
InChIKey: GGPKECKWTOYAQE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 267.28, ALogP 3.03, HBA 3, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CN4CCNCC4)cc3)C2=S)cc1C(F)(F)F
InChIKey: VHOSAFVOARVEOA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 500.55, ALogP 3.44, HBA 6, HBD 1, PSA 75.5, QED 0.64
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: PNMVYQRHGANWGX-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 657.86, ALogP 6.49, HBA 7, HBD 1, PSA 96.02, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O
InChIKey: YACCFPLNCIYYHG-HNCNVSSRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 567.71, ALogP 3.43, HBA 7, HBD 4, PSA 142.19, QED 0.18
Compound (SMILES): CC(c1ccccc1CN)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: GOKAVKVGYOGFJX-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.65, ALogP 4.1, HBA 5, HBD 3, PSA 117.42, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: FOABKOAQPOVZJV-HGUOCSJCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 15.51 nM (pChEMBL 7.809999942779541)
Descriptors: MW 2973.28
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: SOKBAAUBHYFLBR-ATJXCDBQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 951.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.52, ALogP 2.62, HBA 6, HBD 2, PSA 118.69, QED 0.44
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)N[C@H](C)c1ccccc1
InChIKey: GUTIIYCXIXRNPB-LLVKDONJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 376.56, ALogP 2.51, HBA 4, HBD 4, PSA 101.35, QED 0.27
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4cccc(-c5ccc(Cl)cc5)c4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: RVTIIBUWKODDML-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 514.02, ALogP 7, HBA 5, HBD 0, PSA 57.53, QED 0.29
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)CC1
InChIKey: AJUGHROMHGEVRH-GRGXKFILSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 533.68, ALogP 3.61, HBA 9, HBD 2, PSA 104.62, QED 0.47
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)c([C@H](C)c2ccccc2)o1
InChIKey: MNDZRISCYMMABI-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.37, ALogP 2.68, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)Cc1cnc3sc-2nn13
InChIKey: DSJDDPDNQHNXLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.61, ALogP 3.5, HBA 9, HBD 2, PSA 127.58, QED 0.34
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3nc(Nc4ccccc4Cl)ccc32)cs1
InChIKey: AXBGXSIGWZPTCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.9, ALogP 4.01, HBA 7, HBD 2, PSA 81.07, QED 0.5
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIKey: RWIHAGIHMCWNEH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.46, ALogP 3.94, HBA 7, HBD 2, PSA 106.85, QED 0.57
Compound (SMILES): Cn1c(SCc2ccc(C(=O)NO)cc2)nnc1-c1ccncc1
InChIKey: ZNXUJLQAZYXZIX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.4, ALogP 2.29, HBA 7, HBD 2, PSA 92.93, QED 0.42
Compound (SMILES): COc1cc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc(C(=O)O)c1
InChIKey: CDDROSUXQHSGIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.52, ALogP 5.26, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): CC[n+]1ccccc1/C=c1\s/c(=C2/Sc3ccccc3N2C)c(=O)n1C.[Cl-]
InChIKey: OONWEMJEQWERCQ-KPJFUTMLSA-M
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.53, ALogP 1.89, HBA 5, HBD 0, PSA 29.12, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(F)cc3N3CCCCC3)nn2)cc1
InChIKey: MGGCYPNJVKFMKK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 426.52, ALogP 4.38, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5([Si](C)(C)C)CC5)n4)nc3N1C2
InChIKey: HNHYETIPQCKDJL-QFIPXVFZSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR in primary human epithelial enteroid cells assessed as chloride transport in presence of forskolin by measuring membrane potential incubated for 18 to 24 hrs by FLIPR Tetra based dye assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 637.88
Compound (SMILES): NCCCCC1(C(=O)O)CN(CCCc2ccccc2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: WABNGSKCJVZLRR-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.41, ALogP 2.16, HBA 4, HBD 3, PSA 103.86, QED 0.46
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(CC)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: GGQVDNIPCPXCFZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 615.24, ALogP 7.65, HBA 6, HBD 1, PSA 67.23, QED 0.22
Compound (SMILES): C#Cc1cc(C(F)(F)F)ccc1OCc1cccc(C(=O)O)c1F
InChIKey: KFBOVKOBZMSECN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.26, ALogP 4.1, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C6CCCC6)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1
InChIKey: IITRYWKRMYPEEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 711.8, ALogP 4.33, HBA 11, HBD 2, PSA 146.93, QED 0.27
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(Nc1cccc(C)c1)c1ccc(=O)[nH]c1C2
InChIKey: VGQXGYHXRUXQJK-BOICWXTRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as a substrate incubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 332.45, ALogP 4.46, HBA 2, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(Cl)c3)n2)cc1
InChIKey: SNIFDTBECNWNMD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.84, ALogP 4.86, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1
InChIKey: ICSNPRYBRHFRFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 5.26, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): COc1cc2nc(NCCN(C)C)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: SBBFPHIJIYNXER-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 127.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.57, ALogP 2.91, HBA 8, HBD 2, PSA 74.78, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1F
InChIKey: GNJNKILMVGQMTK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.45, ALogP 4, HBA 4, HBD 1, PSA 68.45, QED 0.69
Compound (SMILES): C[C@](O)(CCc1ccc(Br)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RPRKHGNIRDPXDY-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.25, ALogP 4.66, HBA 3, HBD 2, PSA 73.12, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3.Cl
InChIKey: KVRSVMKECKEIPI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.43, ALogP 2.54, HBA 5, HBD 4, PSA 106.69, QED 0.4
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc3[nH]ccc3c2)cc1
InChIKey: TWTCYXBWWUGXEC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.53, ALogP 4.13, HBA 5, HBD 3, PSA 88.85, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BAZHYSJCJCDBSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 589.6, ALogP 5.24, HBA 8, HBD 3, PSA 145.53, QED 0.2
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3ccccc3[nH]2)n1
InChIKey: GJUHMMVRWJIBNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 346.39, ALogP 3.65, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3cccc(Cl)c3)CCS2(=O)=O)cc1
InChIKey: WPJIUXHZEUOTEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.92, ALogP 1.6, HBA 5, HBD 1, PSA 100.78, QED 0.82
Compound (SMILES): Cc1cc2ccc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)cc2nc1N
InChIKey: ULYIYZUQPCKZDI-BSYOGBIBSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 446.51, ALogP 2.09, HBA 9, HBD 4, PSA 145.33, QED 0.37
Compound (SMILES): C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: XZGLWGPTTZBOFA-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 473.54, ALogP 2.42, HBA 7, HBD 3, PSA 149.23, QED 0.35
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNC/C=C/c2ccccc2)[C@H]1NC(C)=O
InChIKey: HOSKEIYJGQPAKR-MRUDLTSASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 7845 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.56, ALogP 2.37, HBA 5, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): Cc1cc(-c2ccccc2C)c2ncn(C)c(=O)c2c1
InChIKey: RWBRDVUXDXRWOD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.22, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Br)c3c2c2c1CCCC2
InChIKey: SBYAVEOYFSHPBT-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 436.24, ALogP 5.16, HBA 3, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1c[nH]c2ccc(Br)cc12
InChIKey: SYGAMALDBUKJGN-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.34, ALogP 4.64, HBA 3, HBD 1, PSA 54.56, QED 0.57
Compound (SMILES): CCC(=O)N1CCc2c(cnn2-c2cccc(F)c2)C1
InChIKey: PBPQRCMCEYVHIP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.31, ALogP 2.31, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NCc3cccs3)cccc12
InChIKey: ONOCLWWGTUTFGW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 318.42, ALogP 2.96, HBA 4, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: QLHTUEKGVXLWSX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 545.71, ALogP 4.25, HBA 8, HBD 2, PSA 111.19, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@H]2C)C(=O)C32CC2)cc1
InChIKey: HYCASJGOJJSHLV-CXAGYDPISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human GST-tagged CDK2/FLAG-Cyclin E1 (unknown origin) expressed in baculovirus expression system incubated for 60 mins by HTRF enzyme activity assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 427.53, ALogP 2.7, HBA 6, HBD 2, PSA 104.29, QED 0.76
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CN3CCN(c4cc(=O)[nH]c5ccc(F)cc45)CC3)n2)cc1
InChIKey: CEQBZAZUDSRNJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by using poly (Glu:Tyr 4:1) as substrate measured after 45 mins by Kinase-Glo max based microplate reader
Measurement: IC50 = 51.09 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.56, ALogP 3.56, HBA 7, HBD 2, PSA 90.56, QED 0.43
Compound (SMILES): O=C(c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1)N1CCNCC1
InChIKey: QTTUZYQBQVHRFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO-K1 cells at -90 mV holding potential by automated Q-patch clamp method
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 540.69, ALogP 4.39, HBA 6, HBD 2, PSA 65.43, QED 0.35
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(C(=O)O)nc(NCc2ccccc2)n1
InChIKey: IJTDCJSQQAJZFU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.51, ALogP 1.53, HBA 7, HBD 6, PSA 148.5, QED 0.21
Compound (SMILES): O=C(Cc1ccccc1Cl)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: UNGSXKDAJUIMDR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.24, ALogP 5.06, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CNCCNc1ncnc2cc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)ccc12
InChIKey: RSWRXLOFPCNDID-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 467.58, ALogP 4.47, HBA 9, HBD 3, PSA 105.47, QED 0.29
Compound (SMILES): Cc1nc(CNc2ccc3sncc3c2)sc1C
InChIKey: YGBJFBZZTOMRMX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 275.4, ALogP 3.98, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CN(C)CC[C@H]1CCC[C@@H](c2ccccc2)O1
InChIKey: ULKYOIBWCPDIQY-CABCVRRESA-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 membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 233.35, ALogP 3.25, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: IBYMVEJMMQZALJ-OBNPVOHOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505, ALogP 6.01, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: PIORGXJUYSQCOG-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 assessed as AMP release using Coenzyme A/ATP as co-substrates by AMP Glo assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 427.47, ALogP 2.92, HBA 8, HBD 2, PSA 114.63, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1cccc(Br)c1
InChIKey: ADYBAPQENREYTO-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 540.54, ALogP 8.53, HBA 3, HBD 1, PSA 49.77, QED 0.26