lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc(C(=O)O)n2Cc2ccc(Cl)c(Cl)c2)o1
InChIKey: ZXHCKDHUOKIDAZ-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.16, ALogP 4.6, HBA 3, HBD 1, PSA 55.37, QED 0.77
Compound (SMILES): Cc1nc(-c2ccc(Cc3cc4c(cc3C)CN([C@H]3CCOC[C@@H]3O)C4=O)cc2)co1
InChIKey: VIPKTTPKTQSHOA-ZEQRLZLVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.49, ALogP 3.65, HBA 5, HBD 1, PSA 75.8, QED 0.7
Compound (SMILES): Cc1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@@H]1CC2.Cl
InChIKey: MXYJYKPVVGXLGH-FSELSWQGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.44, ALogP 2.3, HBA 5, HBD 1, PSA 77.04, QED 0.79
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O
InChIKey: NBPPEXVETXEPTG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 380.8, ALogP 5.3, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(N3CCOCC3)c3ncn(CC)c3n2)cc1
InChIKey: UWRBMCHYZBNDDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 394.48, ALogP 3.1, HBA 6, HBD 2, PSA 84.31, QED 0.69
Compound (SMILES): COc1cc(CP(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: ZZTYXXFXVOYJRX-QMMMGPOBSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.25, ALogP 0.88, HBA 7, HBD 4, PSA 173.22, QED 0.3
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1ccc(F)cc1
InChIKey: GLWGFZKXQJABNT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 239.29, ALogP 2.98, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): CCCn1c(Oc2cccnc2C)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: POQLXHUEHZSOCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 353.43, ALogP 3.68, HBA 6, HBD 1, PSA 85.69, QED 0.76
Compound (SMILES): C1Cc2nc(SSc3nc4c(s3)CCC4)sc2C1
InChIKey: BUUKMYSHPSEDRR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 312.51, ALogP 4.38, HBA 6, HBD 0, PSA 25.78, QED 0.79
Compound (SMILES): COc1ccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)cc1N
InChIKey: LMAZTHVENPJMML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 DE3 using Ser/Thr-15 peptide as substrate after 60 mins by Z'-LYTE assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.78, ALogP 3.47, HBA 5, HBD 3, PSA 88.85, QED 0.61
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(C#N)cc(-c3ccc(S(=O)(=O)N(C)C)s3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: KSCQEXGCEZGBHT-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 508.63, ALogP 3.6, HBA 8, HBD 2, PSA 148.89, QED 0.53
Compound (SMILES): CNCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O.Cl
InChIKey: YOOXZXGCCZYTCB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 573.77, ALogP 7.74, HBA 5, HBD 1, PSA 60.83, QED 0.16
Compound (SMILES): CCNC(=O)c1cc2c(N3CCCC3c3cccnc3)ccnc2[nH]1
InChIKey: NJCMKTKOPRGJRL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 335.41, ALogP 3.05, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): C[C@H](CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ODXANXUZDKHTPY-KFSPPREHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 594.84, ALogP 5.87, HBA 5, HBD 2, PSA 90.31, QED 0.43
Compound (SMILES): COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: UDKWTIUVZOIYNA-AREMUKBSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 482.05, ALogP 6.49, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): N#Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)c1
InChIKey: TWXFCHIWVYOCEG-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.41, ALogP 3.01, HBA 6, HBD 0, PSA 77.14, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: COCOCJPHLBMIPY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.69, ALogP 6.99, HBA 5, HBD 2, PSA 64.68, QED 0.24
Compound (SMILES): NC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: XMEKFXKOTJZXOA-ZROIWOOFSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.31, HBA 5, HBD 3, PSA 110.1, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Br)cc(Br)cc32)cc1
InChIKey: GYIHSQXFJKFYKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.23, ALogP 2.5, HBA 5, HBD 4, PSA 125.68, QED 0.36
Compound (SMILES): COc1ccc2sc(C(=O)NCCc3ccccc3)cc2c1
InChIKey: NPMGRYNZQZCHAX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human GST-tagged Clk1 expressed in Escherichia coli using RS repeat substrate peptide after 15 mins in presence of [gamma-32]-ATP
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 311.41, ALogP 3.88, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: PGGMDGBYOJHPIX-AAEUAGOBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 1.57, HBA 4, HBD 1, PSA 65.12, QED 0.85
Compound (SMILES): CC(Oc1cc(-c2cnc3cc(N4CCN(C)CC4)ccn23)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SFIOADYLFADECR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 523.56, ALogP 5.01, HBA 6, HBD 1, PSA 76.1, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1ccc(Cl)cc1
InChIKey: UURFRYXFMZZEEU-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 424.89, ALogP 5.97, HBA 4, HBD 1, PSA 59.29, QED 0.39
Compound (SMILES): c1coc(C2=Nc3ccccc3SC(c3ccc4c(c3)OCO4)C2)c1
InChIKey: NZWQVOFFEZGWCA-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii sPLA2 pre-incubated for 5 mins before DMPC substrate addition and measured after 45 mins
Measurement: IC50 = 25128 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.41, ALogP 5.37, HBA 5, HBD 0, PSA 43.96, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(N4CCC5(CC4)OC(C4CC4)c4ccccc45)nc3)nc2c1
InChIKey: RGTUPOGHDYALRR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 490.53, ALogP 6.62, HBA 4, HBD 1, PSA 54.04, QED 0.35
Compound (SMILES): Cc1ccc(OCC(=O)N(CCO)Cc2cccs2)cc1
InChIKey: SJSGIQVMWSXFHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.4, ALogP 2.46, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccccc1-c1cnccc1NS(C)(=O)=O
InChIKey: XJYYDYIRZOEUBD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 278.33, ALogP 2.13, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@@H]1O
InChIKey: YXEBVQQOAKXXRZ-DYBDPJTGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 765.69, ALogP 1.13, HBA 16, HBD 6, PSA 209.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: LQUQSRPELHEVFP-FUDVOFFMSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 814.99, ALogP 1.21, HBA 8, HBD 9, PSA 265.17, QED 0.06
Compound (SMILES): Cc1nc(N)c(-c2cnn(C3CCN(C)CC3)n2)nc1-c1cnc2ccccn12
InChIKey: DHMXJOFUHJHWEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.47, ALogP 2.21, HBA 9, HBD 1, PSA 103.05, QED 0.57
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCC(=O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: WZHZQMICTSHGDO-PXNSSMCTSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 490.56, ALogP 3.46, HBA 8, HBD 2, PSA 118.81, QED 0.33
Compound (SMILES): COCCOc1ccc2oc(-c3cc4ccccc4cn3)c/c(=N\O)c2c1
InChIKey: BNKDOSFMNNDRCV-PTGBLXJZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.39, ALogP 3.96, HBA 6, HBD 1, PSA 77.08, QED 0.33
Compound (SMILES): CN(C)CCNC(=O)c1ccc2nnc3c(c2c1)C(=O)c1ccccc1-3
InChIKey: BNEOGJLFPVMEBB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 346.39, ALogP 2.13, HBA 5, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): CCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O
InChIKey: OGILQSDVBGSINX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 350.38, ALogP 1.89, HBA 7, HBD 0, PSA 70.53, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(OC)c1
InChIKey: LXTJPKZMLCWLDV-YZYNAAERSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 22290 nM (pChEMBL 4.650000095367432)
Descriptors: MW 563.68, ALogP 4.67, HBA 6, HBD 4, PSA 134.63, QED 0.14
Compound (SMILES): Cc1c(C(=O)c2conc2C(=O)c2cnn(-c3ccccc3)c2C)cnn1-c1ccccc1
InChIKey: HXURBFNLOVONMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.46, ALogP 4.12, HBA 8, HBD 0, PSA 95.81, QED 0.37
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@H]2O)cc1
InChIKey: CSPBTAJNWAGOQN-IFLJBQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.39, ALogP 3.33, HBA 8, HBD 3, PSA 100.63, QED 0.51
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2ccon2)cc1
InChIKey: LVMNBSKVCNXMPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.39, ALogP 3.66, HBA 5, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(NC(=O)c2cnccn2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LGDLJVXOZPKJSH-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 705.26, ALogP 3, HBA 7, HBD 5, PSA 174.52, QED 0.18
Compound (SMILES): CC(=O)N[C@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1
InChIKey: FXIMMOHKNCBHMQ-MRXNPFEDSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.48, ALogP 4.83, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cnc1F
InChIKey: FEZMBWNSIVWYGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.5, ALogP 4.33, HBA 6, HBD 2, PSA 93.79, QED 0.48
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: XHPXEZAIQFYCNH-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.37, ALogP 3.32, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Cl)ccc2n1)N1CCNCC1
InChIKey: JCJFEWWMFMUUJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 397.87, ALogP 2.67, HBA 6, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): CCN(CCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: ZTHJXRHFHKHIKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 576.65, ALogP 4.6, HBA 9, HBD 2, PSA 119.7, QED 0.21
Compound (SMILES): Cn1c(=O)ccc2cc(S(=O)(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: BXGJNRVCUDKEGW-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC(C)C)c(=O)c2cc(Cl)ccc12
InChIKey: GBNSKQWRSBCCAG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.89, ALogP 3.66, HBA 6, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(CC(CCC(=O)NOCc2ccc(OC(C)=O)cc2)C(=O)OCC)cc1
InChIKey: LPANGVCMKDFBSH-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human glutamate carboxypeptidase 2 (44 to 750 residues) overexpressed in Drosophila Schneider S2 cells using [3H]-NAAG/NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.53, ALogP 3.54, HBA 8, HBD 1, PSA 117.23, QED 0.26
Compound (SMILES): Oc1ccc(-c2nc(C3CCNCC3)co2)cc1
InChIKey: OEYOTMFLSASEFC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 244.29, ALogP 2.51, HBA 4, HBD 2, PSA 58.29, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC[C@]34c5c6ccc(OC)c5O[C@H]3[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]4(O)[C@H]2C6)cc1
InChIKey: UUMHJCYJNHQEPW-PMGNNYPESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 606.7, ALogP 3.38, HBA 8, HBD 1, PSA 118.75, QED 0.41
Compound (SMILES): CCOC(=O)c1cccc(N2N=C(C)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)NCc5ccc(F)cc5)c4)o3)C2=O)c1
InChIKey: UXCFCEYFSZPHQL-ONUIUJJFSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 586.02, ALogP 6.65, HBA 6, HBD 1, PSA 101.21, QED 0.18
Compound (SMILES): CCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIKey: ADPNSUYZISECKN-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.65, ALogP 4.16, HBA 6, HBD 1, PSA 64.6, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCOCC4)nc32)cc1
InChIKey: QXOFCPBUYWUGDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 619.12, ALogP 4.24, HBA 10, HBD 2, PSA 119.84, QED 0.22
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC3CC32)c1O
InChIKey: FCUJJUONMWBUFF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.87, ALogP 3.15, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): c1ccc(CN2CC[C@@H]3C[C@@H]2c2ccc(N4CCOCC4)cc23)cc1
InChIKey: OTAPEGBXOAAYTQ-XMSQKQJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 334.46, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: LHRBZVKCDQBOLL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 605.45, ALogP 8.4, HBA 3, HBD 2, PSA 62.71, QED 0.19
Compound (SMILES): CC(O)c1cc2nc(N3C[C@@H](C)O[C@@H](C)C3)nc(N3CCOCC3)c2s1
InChIKey: KPYIICUHFXSFAD-FUNVUKJBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 378.5, ALogP 2.19, HBA 8, HBD 1, PSA 70.95, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c3c(=O)[nH]ccc23)c1
InChIKey: AITMUTNEKRWIEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 441.48, ALogP 4.23, HBA 5, HBD 2, PSA 93.19, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2nc3c(o2)CCN(C(=O)c2ccccc2)C3)nc1
InChIKey: WTRFGUPJGAZXPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.35, ALogP 2.81, HBA 5, HBD 0, PSA 83.02, QED 0.72
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCOc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: VGGQGHSSHOODHR-HBKJEHTGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.58, ALogP 3.82, HBA 8, HBD 0, PSA 105.2, QED 0.31
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(-c3ccc(-c4ccccc4)cc3)cc2[nH]1
InChIKey: SFFILNZADNOIGW-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 376.84, ALogP 5.57, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): COc1cc(C(=O)OCC(COC(=O)c2cc(Br)c(O)c(OC)c2)OC(=O)c2cc(Br)c(O)c(OC)c2)cc(Br)c1O
InChIKey: IDOWHMVPKSVOTK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 779.18, ALogP 5.36, HBA 12, HBD 3, PSA 167.28, QED 0.17
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCCN(CCO)CCO
InChIKey: HJMGTOUIRWRUEF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after 7 days by SRB assay
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 382.5, ALogP 2.84, HBA 5, HBD 2, PSA 65.7, QED 0.44
Compound (SMILES): COc1ccc(-c2cccc(F)c2NCCCn2ccnc2)cc1OC
InChIKey: YXWFBTSLYRLOIA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 355.41, ALogP 4.21, HBA 5, HBD 1, PSA 48.31, QED 0.62
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: XVFPJDMTICDTMX-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 587.56, ALogP 4.26, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(NCCO)c12
InChIKey: SNQBUZIZUCZVME-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 218.22, ALogP -0.18, HBA 6, HBD 4, PSA 123.64, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccc(OCc5ccccc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1
InChIKey: CVIDUTALGWLMMX-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 829.33, ALogP 8.35, HBA 9, HBD 2, PSA 158.87, QED 0.08
Compound (SMILES): CN(C)CCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: ZRYWSCFJOIXETN-FQEVSTJZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.63, ALogP 3.74, HBA 8, HBD 4, PSA 102.41, QED 0.25
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: DSMIFJUHKSIARU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 3.06, HBA 3, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CC(C)Nc1nc(NCc2cccc(NC(=O)C3CCCN(C)C3)c2)c2cc(-c3ccccc3)ccc2n1
InChIKey: CNBIXLFOYLTDQC-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 508.67, ALogP 6.01, HBA 6, HBD 3, PSA 82.18, QED 0.27
Compound (SMILES): CCCCOc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WFIAWNBCRKYLIZ-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 CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 478.63, ALogP 5.09, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: ZRSHDFLAAXMUPG-SEYFSXTGSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 503.47, ALogP -1.91, HBA 10, HBD 8, PSA 246, QED 0.14
Compound (SMILES): C[C@H]1Nc2c(cccc2N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)NC1=O
InChIKey: LDZHSQZMAXZDJN-CYBMUJFWSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.47, ALogP 4.86, HBA 5, HBD 2, PSA 62.19, QED 0.63
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)cc(N3CCCC3)nc12
InChIKey: YUDOBDJSCBKFCK-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.36, ALogP 2.94, HBA 6, HBD 1, PSA 69.25, QED 0.81
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCNC3)nc21
InChIKey: DLDXMINZRQNSDI-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 400.92, ALogP 3.55, HBA 8, HBD 4, PSA 105.71, QED 0.49
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2cc(Br)ccc2n1Cc1ccccc1
InChIKey: PUPHXIVHXCTNLM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.26, ALogP 4.78, HBA 5, HBD 0, PSA 78.03, QED 0.34
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CC[C@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: VQQUXURSDIAWIJ-JTQLQIEISA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.38, ALogP 2.05, HBA 7, HBD 3, PSA 123.81, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: QJJBETODMAPYMV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.65, ALogP 0.99, HBA 8, HBD 2, PSA 146.21, QED 0.39
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: FUAOULOCZVYLFY-FSJBWODESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 469.98, ALogP 5.44, HBA 8, HBD 2, PSA 92.41, QED 0.2
Compound (SMILES): COc1cc(C2(CO)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: ZGHVHFBPNVRNQO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 561.48, ALogP 7.37, HBA 5, HBD 1, PSA 47.28, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: BSHOMSKEZLOLGK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.39, ALogP 2.31, HBA 6, HBD 2, PSA 93.37, QED 0.75
Compound (SMILES): CCC(NC(=O)c1cnn2cc(C3CC3)cnc12)c1ccc(OC)cc1
InChIKey: YIZVLPNASGZEPC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.5, HBA 5, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: BZENDGLXJAQQEZ-WOJGMQOQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 43650 nM (pChEMBL 4.360000133514404)
Descriptors: MW 371.37, ALogP 2.77, HBA 6, HBD 2, PSA 121.9, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: SLRJXEIQQVISLI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.34, ALogP 2.95, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ccc(C#N)nc3)cc2)c1OC
InChIKey: FROIIRBJZHTOOM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 12460 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.42, ALogP 3.73, HBA 7, HBD 1, PSA 101.31, QED 0.66
Compound (SMILES): Oc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: ANUZIFIVTLHYHV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human hepatic CYP3A4
Measurement: IC50 = 5282 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.39, ALogP 3.56, HBA 4, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCc1ccccc1
InChIKey: XTEBFDOOXBYXAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine levels after 48 hrs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.22, ALogP 3.83, HBA 6, HBD 3, PSA 95.57, QED 0.26
Compound (SMILES): COCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: AGYCQIVOHBNYPK-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.5, ALogP 6.31, HBA 5, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): C=CC(=O)N[C@@H]1COC[C@@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FPLYXYDSEPGNHS-KGLIPLIRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 436.42, ALogP 1.83, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): C[C@@]1(c2cc(CNCC3CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: YWBPXKGASACQGY-INIZCTEOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.43, ALogP 3.13, HBA 4, HBD 2, PSA 50.41, QED 0.87
Compound (SMILES): COc1cccc2c1c(Sc1cccc(C(=O)O)n1)c(C)n2-c1cnn(C)c1
InChIKey: UXGDXORWZBJRCI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.46, ALogP 3.93, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): C[C@H](NC(=O)C(CC(=O)C(S)Cc1ccccc1)Cc1ccc(Br)cc1)C(=O)O
InChIKey: LOVBLAKNZYVVPQ-JTOQLSFASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.41, ALogP 3.7, HBA 4, HBD 3, PSA 83.47, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CC1CCN(Cc3cc(F)cc(/C=N/O)c3O)CC1)CC2
InChIKey: JMGQJCGKYGWHIT-UVHMKAGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured at 5 to 180 mins by Ellman's method
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 457.55, ALogP 3.63, HBA 7, HBD 2, PSA 77.76, QED 0.38
Compound (SMILES): C[C@@H]1CN(C(=O)CO)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: FFAFPYCUEZHRTM-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.63, ALogP 2.61, HBA 10, HBD 2, PSA 127.04, QED 0.4
Compound (SMILES): CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-YCVNZHGXSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCCCCCCCCC[C@H]1NC(=N)N[C@@]2(CCCO2)[C@H]1C(=O)O
InChIKey: XQIBJGYYXKVIHB-IIDMSEBBSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Antagonist activity at human Nav1.2 expressed in HEK293T cells assessed as inhibition of VTD-induced sustained current by whole cell patch clamp method relative to control
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 339.48, ALogP 3.22, HBA 3, HBD 4, PSA 94.44, QED 0.46