lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIKey: PIUYKMGEKSNCLH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 397.4, ALogP 5.33, HBA 2, HBD 2, PSA 57.78, QED 0.45
Compound (SMILES): COC[C@H](O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SJZJTFDXJNCVEL-QGZVFWFLSA-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 471.48, ALogP 3.52, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): O/N=C(/Nc1cccc(F)c1)c1ccc2oc(-c3ccccc3)cc2c1
InChIKey: AXKBOGJJJMJYIU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.36, ALogP 5.49, HBA 3, HBD 2, PSA 57.76, QED 0.22
Compound (SMILES): CCN1CCC(n2cc(-c3cnc4ccc(N(CCNC(C)C)c5cc(OC)cc(OC)c5)cn4c3=O)cn2)CC1
InChIKey: VCDBCBAHBIJEKC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 559.72, ALogP 4.37, HBA 10, HBD 1, PSA 89.16, QED 0.29
Compound (SMILES): Cc1nc2c3cc(-c4ccc(NCc5ncc[nH]5)cc4C)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: UWSRODCXBFOPMA-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.88, ALogP 3.84, HBA 6, HBD 3, PSA 103.76, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)[C@H](N)c2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: XGBSJSCXJRRXAN-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 417.51, ALogP 3.42, HBA 5, HBD 4, PSA 123.13, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccc(Cl)cc4)CC3)c(O)cc(O)c12
InChIKey: OKIUJFLQYIVBHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 478.93, ALogP 4.55, HBA 7, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)CCN)CC3)c2[nH]c1=O
InChIKey: IUAWXQMTKGNBRT-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 411.51, ALogP 1.79, HBA 6, HBD 3, PSA 113.34, QED 0.69
Compound (SMILES): Cc1ccc(COCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: LVYFKZQIFRBYQO-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 275.31, ALogP 2.62, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: RJDMRXJBBUFLDO-HKBQPEDESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 557.61, ALogP 6.48, HBA 5, HBD 3, PSA 119.75, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1(Cc2ccccc2)CC1
InChIKey: WNDVJOWEUMAZGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.79, ALogP 4.24, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1CSCC2
InChIKey: LZUQNUZQBBNSNY-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 554.72, ALogP 5.39, HBA 8, HBD 2, PSA 117.16, QED 0.36
Compound (SMILES): Cc1ccc(C2=C(C(=O)NC3CCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: BIAUNQRXZWUVQT-SANMLTNESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 554.53, ALogP 6.12, HBA 3, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XVNUADDOCGTDHD-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 902.11, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: QJJVAUMJKWWKTD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase II alpha
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 476.34, ALogP 5.77, HBA 5, HBD 3, PSA 104.31, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(C(=O)Nc2cc[nH]n2)cc1
InChIKey: GIGAGUMCFQMIEP-FSJBWODESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.27, ALogP 3.58, HBA 4, HBD 3, PSA 99.24, QED 0.43
Compound (SMILES): COc1cc(NC(=O)CC2CCCC2)ccc1-c1cnco1
InChIKey: JKKJTEJCVAQOPU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.36, ALogP 3.87, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC(OCc3ccc(F)cc3Cl)C1)C2
InChIKey: VPRHSTFGOPIBDG-OYYWDYFJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.82, ALogP 2.49, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): CCOC(=O)CCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: RFNMEXRDVAGDSP-TZMRYXNNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.48, ALogP 0.03, HBA 11, HBD 4, PSA 156.39, QED 0.29
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIKey: CRVQQAKZXWAHMX-KRWDZBQOSA-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 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 479.47, ALogP 5.02, HBA 7, HBD 2, PSA 101.38, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc(Cc2ccccc2)n1
InChIKey: ZJCKEJXKMKEPDQ-SAABIXHNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.45, ALogP 2.07, HBA 4, HBD 3, PSA 91.32, QED 0.75
Compound (SMILES): CCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: JLHZSHWNMGBCOO-XXEQPJGYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(C(=O)Nc3ccc(F)cc3N)c2)nc2ccccn12
InChIKey: GKGCYVKOTVLEOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release using fluorogenic HDAC substrate 3 measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.49, ALogP 5.19, HBA 5, HBD 3, PSA 84.45, QED 0.4
Compound (SMILES): CCN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: VTLKPGVINKJDRE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.48, ALogP 3.99, HBA 3, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): FC(F)(F)n1cc(-c2n[nH]c3cc(Cl)c(N[C@@H]4CCN(C5COC5)C4)cc23)cn1
InChIKey: XLCOOMBWNODUGF-LLVKDONJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 426.83, ALogP 3.44, HBA 6, HBD 2, PSA 71, QED 0.67
Compound (SMILES): CN1CCC(CN2Cc3cc(C(F)(F)F)ncc3C3=CN=C(NCc4c(F)ccc5c4CCO5)N4C=NC(C2=O)C34)CC1
InChIKey: HBQPPNWPWADDHS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 597.62, ALogP 3.44, HBA 8, HBD 1, PSA 85.66, QED 0.54
Compound (SMILES): Cc1nc(SCC(=O)N2CCC(C)CC2)c2ccsc2n1
InChIKey: AFKBGKKOEMXSOY-UHFFFAOYSA-N
Target: 5'-3' exonuclease PLD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV08
Assay: Activation of PLD3 (unknown origin) using 3'-dT-MUP as substrate by fluorescence-based screening assay
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.47, ALogP 3.35, HBA 5, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): O=C(Nc1cncc(C(=O)NC2CCN(Cc3cccc(Cl)c3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: QGTSXUHNDBYUKW-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 = 2501 nM (pChEMBL 5.599999904632568)
Descriptors: MW 533.03, ALogP 4.13, HBA 6, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)cc4)cc3)ncnc2c1
InChIKey: RGUIKCSKPKYQQL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 481.48, ALogP 5.83, HBA 5, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NCc2nnn[nH]2)nn1C1CCCC1
InChIKey: VELNVMWISOKLLJ-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 579.71, ALogP 2.88, HBA 10, HBD 3, PSA 152.18, QED 0.28
Compound (SMILES): CN1CCC(NC(=O)c2cccc3c2CCN3c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)CC1
InChIKey: XUCPOQRDHOBHRO-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 494.56, ALogP 5.21, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): S=c1[nH]c2cccc(Br)c2s1
InChIKey: YMKOWNRHWXMBKS-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 246.15, ALogP 3.72, HBA 2, HBD 1, PSA 15.79, QED 0.7
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2C1
InChIKey: WRMMKYXYBZXISR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 395.48, ALogP 3.83, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(CSc3cccc(F)c3)nc21
InChIKey: DFRXYDNPOGUENB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.42, ALogP 3.55, HBA 6, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccc4ncnn4c3)cnc3[nH]ccc13)CC2
InChIKey: HTTPGWBLWIEAIX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 387.45, ALogP 2.38, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): CCN1CCC(Oc2ccc(Nc3ncc4c(F)cn(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: PKEGAIRYQRMJBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 490.58, ALogP 4.79, HBA 8, HBD 2, PSA 88.33, QED 0.39
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(Cl)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13
InChIKey: AZBLJXRSEYELKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 570.08, ALogP 5.19, HBA 9, HBD 2, PSA 123.17, QED 0.28
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: NQNXVYMNWNRTPC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 472.59, ALogP 4.24, HBA 4, HBD 3, PSA 108.29, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(SSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)[nH]3)[nH]2)c1)N1CCOCC1
InChIKey: IPKVJQYEHLQITH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 177.22 nM (pChEMBL 6.75)
Descriptors: MW 650.79, ALogP 2.1, HBA 12, HBD 2, PSA 176.36, QED 0.25
Compound (SMILES): O=C(NCc1ccc(F)cc1Cl)c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O
InChIKey: FGELSJWRJQSPLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.73, ALogP 2.83, HBA 7, HBD 3, PSA 142.91, QED 0.26
Compound (SMILES): NC1CCN(c2c(NC(=O)c3ccccc3)cncc2-c2cc(Cl)cc(Cl)c2)CC1
InChIKey: UQKFVSMUQOTCRS-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 441.36, ALogP 5.24, HBA 4, HBD 2, PSA 71.25, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cc(C2CCCC2)c(OCc2ccccc2)c(C2CCCC2)c1)C(=O)O
InChIKey: OEIQZOOOTUDSSF-GSLMAQGVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1758.15
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1
InChIKey: NHGOYZZJDWYVQI-FFXBNGEDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.49, ALogP 2.5, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): N/C(=N\O)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/O)c4)ccc2n3Cc2cccc(Br)c2)c1
InChIKey: IFJUAQPWGDLDDD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2 EDEN2 infected in human Huh-7 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 604.51, ALogP 7.13, HBA 5, HBD 4, PSA 122.15, QED 0.07
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: JGUOGNSDGFZULK-QGOAFFKASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 458.6, ALogP 5.65, HBA 5, HBD 1, PSA 53.01, QED 0.22
Compound (SMILES): N#CC1(c2cccc(-n3c4nc(Nc5ccc6c(c5)CNCC6)ncc4c(=O)n3CC(F)(F)F)n2)CC1
InChIKey: RVIKUEQPEPKOQM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.49, ALogP 3.48, HBA 9, HBD 2, PSA 113.45, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NXGYNCMWIUOQEM-KRPMONMWSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1566.85
Compound (SMILES): N=C1C(=O)NC(=O)c2cc(-c3ccc(OCCCCOC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)sc21
InChIKey: MGGKHNPAHKHGQE-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of recombinant human PTP4A3
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.65, ALogP 5.36, HBA 7, HBD 2, PSA 105.55, QED 0.26
Compound (SMILES): CN(C)Cc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: SBVQMOQKLDFCOU-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.86, ALogP 2.77, HBA 6, HBD 1, PSA 72.86, QED 0.71
Compound (SMILES): CC(C)(CCc1cccc(O)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: PGVJZVYNLPALON-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 382.46, ALogP 2.97, HBA 5, HBD 5, PSA 105.58, QED 0.43
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(N3CCOCC3)cc2)C(=O)NC1=O
InChIKey: MLIGBNHAJFKGMA-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 379.42, ALogP 2.01, HBA 6, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): COc1cc(Br)ccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: KGBPFPNBROYEDV-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 461.34, ALogP 4.51, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(O)cc(O)c12
InChIKey: WRKDFSOCHUEPJN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 492.96, ALogP 4.55, HBA 7, HBD 3, PSA 97.38, QED 0.38
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)N[C@@H](C)c1ccccc1
InChIKey: GUTIIYCXIXRNPB-NSHDSACASA-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 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 376.56, ALogP 2.51, HBA 4, HBD 4, PSA 101.35, QED 0.27
Compound (SMILES): Cn1c(=S)[nH]c2cccc(Cl)c21
InChIKey: FCQTUHPUSUEHMC-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 198.68, ALogP 2.89, HBA 2, HBD 1, PSA 20.72, QED 0.65
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@H](C)[C@@H](O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: RAQLJKDOWVEJCN-YPNSCLPHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 500.5, ALogP -0.55, HBA 12, HBD 2, PSA 171.96, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3cccs3)nn2-c2ccc(O)cc2)cc1
InChIKey: CGIIHSALQHQHQN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 33.53 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.46, ALogP 3.43, HBA 8, HBD 4, PSA 112.3, QED 0.29
Compound (SMILES): Fc1cccc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: HGKVEYSPTSSRAG-KXTWHKPSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.51, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): N#Cc1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: VGPGKIIJWSLZSG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.42, ALogP 4.04, HBA 4, HBD 2, PSA 98.64, QED 0.55
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(C(F)(F)F)cc3)CC2c2ccc(Cl)cc2Cl)cc1
InChIKey: MUNDUWRZYPJERW-QUPMIFSKSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 465.3, ALogP 7.7, HBA 2, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C(C)C
InChIKey: VUBVBCFCFVJNCF-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 assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 505.5, ALogP 3.35, HBA 5, HBD 1, PSA 89.33, QED 0.51
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: MGAIFRRBCBCQFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F
InChIKey: PXWCYACVBRUFQF-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 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.22, ALogP 2.06, HBA 7, HBD 1, PSA 110.9, QED 0.28
Compound (SMILES): COc1cc(F)c2nc(-c3cc(C)cc4c(=O)n(C)c(C)nc34)sc2c1
InChIKey: FTKYNHWSHVBAPR-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 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 369.42, ALogP 3.97, HBA 6, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1
InChIKey: IYBHJPNFVKYDOX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.9, ALogP 2.07, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CSCC2
InChIKey: UOYNCDWRBALUGL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.51, ALogP 5.16, HBA 7, HBD 1, PSA 94.62, QED 0.63
Compound (SMILES): COc1ccc2c(-c3ccnc(N(C)C)n3)cnn2n1
InChIKey: QRKPMAAJUNEYGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 270.3, ALogP 1.26, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccc2C)C3)CC1
InChIKey: QHPBHUPDVQXZAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.61, ALogP 2.4, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(-n5cc(F)ccc5=O)cc4)CC3)c2c1
InChIKey: LEPWQBUGVAZWKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 441.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)ccc1O
InChIKey: WFZLZUMSNYZMQL-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.44, ALogP 2.37, HBA 4, HBD 4, PSA 103.45, QED 0.44
Compound (SMILES): CCCCC1(c2cc(O)c3cc(CCC)c(=O)oc3c2)CCCC1
InChIKey: VHEHKCQNYJDYMX-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 328.45, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CC1(C)CC(Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC(C)(C)N1
InChIKey: BMCTZYMJRIXUQC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.49, ALogP 4.7, HBA 6, HBD 3, PSA 85.66, QED 0.64
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)nc4)n3c2)o1
InChIKey: UTBSDUWDAGZLFH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 562.68, ALogP 4.87, HBA 11, HBD 0, PSA 106.3, QED 0.26
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2cc(F)ccc12
InChIKey: VOVDTTBOHKOABC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 441.5, ALogP 5.19, HBA 5, HBD 1, PSA 76.38, QED 0.42
Compound (SMILES): COC(=O)c1c[nH]c2cc(Cl)ccc12
InChIKey: ZUPVYZOPRHZKNJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 209.63, ALogP 2.61, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: JFCDSZVRDJZDRF-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 297.35, ALogP 3.36, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)N(CC(=O)NC12CC3CC(CC(C3)C1)C2)Cc1ccc(C(=O)NO)cc1
InChIKey: NGDANKAMBOAKJP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.59, ALogP 3.84, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C(C)C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIKey: BLROSZOHYMXMGL-SROISLRKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 229.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 607.88, ALogP 9.43, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(Cc1ccc(C(=O)NO)cc1F)C2
InChIKey: ZYAWIVYRYLKVIP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 as substrate incubated for 5 hrs by Calmer endpoint assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.4, ALogP 2.99, HBA 4, HBD 2, PSA 57.5, QED 0.56
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)c1cc2cc(F)ccc2[nH]1
InChIKey: ANBJDEWIAPJPGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.36, ALogP 3.22, HBA 4, HBD 2, PSA 79.78, QED 0.57
Compound (SMILES): O=C(Cc1cccc2ccccc12)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIKey: QDKXVBRUIBRHQJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.95, ALogP 3.8, HBA 5, HBD 1, PSA 75.43, QED 0.5
Compound (SMILES): COc1ccccc1-c1cc2cc(C(=O)O)c(=O)oc2cc1O
InChIKey: ZOHYFXUFWRSZAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 23930 nM (pChEMBL 4.619999885559082)
Descriptors: MW 312.28, ALogP 2.87, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1
InChIKey: GBSKRNBAVNHRNS-YDRPBWNPSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.63, ALogP 4.16, HBA 9, HBD 0, PSA 101.99, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cc4ccccc4[nH]3)[C@@H]1CO2
InChIKey: IGUDRQBHUOBFPO-ISKFKSNPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 435.52, ALogP 3.52, HBA 5, HBD 2, PSA 75.82, QED 0.56
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: SRVYTIFEXUTLAJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 855.95, ALogP 4.91, HBA 13, HBD 4, PSA 231.11, QED 0.07
Compound (SMILES): CNC(=O)Cn1cc(CN2c3ccccc3Sc3ccccc32)cn1
InChIKey: APYCTXOVSNUUBN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.45, ALogP 3.43, HBA 5, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)cccc4Cl)nncc3c2F)c1=O
InChIKey: KLRIKBDIESWBNK-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 546.84, ALogP 3.94, HBA 10, HBD 1, PSA 117.18, QED 0.35
Compound (SMILES): Cn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)cc2C#N)cn1
InChIKey: AJULYHREPZHBLX-CTWPCTMYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-AMC as fluorogenic substrate measured every 2 mins for 12 mins by microplate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.49, ALogP 2.66, HBA 7, HBD 1, PSA 91.77, QED 0.63
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UOTLVAPQQJMMEH-NHDPSOOVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 5316 nM (pChEMBL 5.269999980926514)
Descriptors: MW 424.49, ALogP 5.2, HBA 5, HBD 1, PSA 82.06, QED 0.62
Compound (SMILES): Cc1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: ZMHKZSOHAKUOTQ-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 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 402.52, ALogP 2.14, HBA 6, HBD 5, PSA 111.2, QED 0.29
Compound (SMILES): CO[C@@H](C(=O)Nc1ccc(-c2cnc(N)c(C(=O)NC(C)C)c2)c(C)c1)c1ccccc1
InChIKey: IOKLKQZHTSIJJH-JOCHJYFZSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.52, ALogP 4.1, HBA 5, HBD 3, PSA 106.34, QED 0.52
Compound (SMILES): N=C(N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C(=N)N)c4)ccc2n3S(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: BEWGHOLMTFMORW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 611.65, ALogP 6.95, HBA 5, HBD 4, PSA 138.81, QED 0.12
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1c[nH]c2c(Br)cccc12
InChIKey: YKETVOGYIZZFGR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 20890 nM (pChEMBL 4.679999828338623)
Descriptors: MW 389.32, ALogP 4.68, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: XMRWNUPHEFRGPM-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 610.43, ALogP 5.7, HBA 6, HBD 5, PSA 149.34, QED 0.14
Compound (SMILES): CC1(COc2ccc(F)cc2Cl)CCN(C(=O)[C@H]2C[C@]3(COC(=O)N3)C2)CC1
InChIKey: RNZQNDFVNYSEMP-NXHRWCDGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.87, ALogP 3.38, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: OOGXISNKDVPZJL-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 688.63, ALogP 8.01, HBA 7, HBD 1, PSA 105.09, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(C/C=C/CN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIKey: WBDNRODMXIVRIW-ANAIMFLESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 555.77, ALogP 6.03, HBA 5, HBD 2, PSA 81.33, QED 0.32
Compound (SMILES): O=C(O)c1ccc2ccc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)nc2c1
InChIKey: HQQUENXTSKMGBB-HVJVJISESA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to galectin-8 N-terminal domain (unknown origin)
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 526.39, ALogP 3.36, HBA 8, HBD 4, PSA 129.34, QED 0.37
Compound (SMILES): CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)SC1CCCC1S
InChIKey: BEYZFJSVCHWLPP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by colorimetric assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 408.63, ALogP 3.46, HBA 4, HBD 3, PSA 58.2, QED 0.55