lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: VZJHATNBNXLMSM-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 654.61, ALogP 5.07, HBA 6, HBD 2, PSA 124.45, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c2ccccc12
InChIKey: ZFWFUCVUVAVKEL-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.65, ALogP 4.73, HBA 7, HBD 1, PSA 102.82, QED 0.33
Compound (SMILES): COc1ccccc1-n1nc([C@@H]2CCO[C@H](C(C)C)C2)cc1-c1ccc(Cl)cc1
InChIKey: VTJFSPOVFGEZFH-KOSHJBKYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 410.95, ALogP 6.12, HBA 4, HBD 0, PSA 36.28, QED 0.51
Compound (SMILES): CC(C)(C)n1nccc1-c1ccc(Oc2nccc3occc23)cc1
InChIKey: VEXDLNHCJCAYRH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 333.39, ALogP 5.24, HBA 5, HBD 0, PSA 53.08, QED 0.51
Compound (SMILES): Nc1oc2c(-c3ccccc3)nccc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: RQBIBQMLBKIBMY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 369.35, ALogP 5.84, HBA 4, HBD 2, PSA 64.08, QED 0.48
Compound (SMILES): Cc1cc(C)cc(Nc2cc(NC3CCCC3)c3ncc(C(N)=O)n3n2)c1
InChIKey: ZDAXJLCNXRTDNQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.45, ALogP 3.54, HBA 6, HBD 3, PSA 97.34, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VJXLJBSRIOMQLS-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4,d-Phe7]-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting analysis
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 710.76, ALogP 2.57, HBA 6, HBD 7, PSA 203.96, QED 0.09
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: KNDBVKRRTUJIHZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.61, ALogP 5.27, HBA 6, HBD 4, PSA 126.21, QED 0.22
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)oc2ccc(O)cc12
InChIKey: KRFARIMDRGVNBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 316.74, ALogP 4.64, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1c1ccccc1
InChIKey: QXVRMHQQYXEGKV-KRCBVYEFSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 474.56, ALogP 6.24, HBA 3, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: HSHGYMQXEMOWKC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 453.58, ALogP 4.14, HBA 4, HBD 0, PSA 53.51, QED 0.54
Compound (SMILES): N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: FFUNATYJMMDJPN-LEWJYISDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.5, ALogP 3.03, HBA 7, HBD 3, PSA 147.35, QED 0.31
Compound (SMILES): COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCn3ccnc3)nc2cc1OCCCN1CCCC1
InChIKey: HAXOFXNCHNPSBZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduction in CL264-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 562.76, ALogP 4.27, HBA 10, HBD 1, PSA 83.81, QED 0.31
Compound (SMILES): Nc1ccc(-c2cc(-c3cccnc3)cs2)cn1
InChIKey: KZHOWDULHMQJNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant full length human Dyrk1B expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 251.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.33, ALogP 3.45, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CC(C)c1ccc2c(=O)c3cc(C(=O)O)c(N)nc3oc2c1
InChIKey: ILCMMGSPXXYUSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CCCCCc1cn(C[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1
InChIKey: GKMOCEXFVDXFOH-IHWGESPNSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 412.44, ALogP -1.03, HBA 9, HBD 5, PSA 167.03, QED 0.3
Compound (SMILES): CNc1ncc(C(=O)OCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: ZOPYTUTUZKWAKO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.35, ALogP 2.78, HBA 8, HBD 1, PSA 94.55, QED 0.55
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4cc(Cl)ccc4F)c(N)oc23)ccn1
InChIKey: WVDPRDGUKJYMGX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 368.8, ALogP 5.32, HBA 5, HBD 2, PSA 76.97, QED 0.51
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(N(C)S(C)(=O)=O)cn23)CC1
InChIKey: NXRYIOFNSBEQTF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.44, ALogP 2.76, HBA 7, HBD 0, PSA 91.12, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)N(C)c2ccccc21)C(=O)NCc1ccccc1
InChIKey: HEQRQLIBQWIZNV-FYBBEBJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 763.89, ALogP 4.26, HBA 8, HBD 5, PSA 175.4, QED 0.12
Compound (SMILES): Cc1cc(OCCCCN2CCOCC2)c2c(C)cc(=O)oc2c1
InChIKey: OCBTUQFDYMKWBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 51.91, QED 0.6
Compound (SMILES): O=C(O)CCc1ncc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: LLKNRMJVKUZNMR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.32, ALogP 4.03, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): COc1ccc2nc3c(c(NCCNC(=O)c4sc(-c5ccnc(NC(=O)C6CC6)c5)nc4OC)c2c1)CCCC3
InChIKey: MONBJAXTKVHFAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 572.69, ALogP 4.84, HBA 9, HBD 3, PSA 127.36, QED 0.23
Compound (SMILES): Nc1nc2oc3ccc(C4CCC5(CC4)OCCO5)cc3c(=O)c2cc1C(=O)O
InChIKey: LMPQBKHRVPCQDA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 396.4, ALogP 3.02, HBA 7, HBD 2, PSA 124.88, QED 0.63
Compound (SMILES): CC(C)(C)C#Cc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccc(C(=O)O)cc2)cc1
InChIKey: WLRSIXDGZWYMGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 (DE3) using arachidonic acid as substrate preincubated for 10 mins followed by CaCl2 and substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 467.61, ALogP 6.93, HBA 2, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1
InChIKey: SYNQDGJEQJWLTR-XUXIUFHCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): COc1cc2oc(C(=O)OCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: TVAFVIMAUJSJNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.49, ALogP 3.88, HBA 7, HBD 0, PSA 78.21, QED 0.52
Compound (SMILES): C#CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ONEBDZKVWMWYJY-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.4, ALogP 0.16, HBA 6, HBD 1, PSA 90.17, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: HCCMRFZRXNZGLE-OVVQPSECSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 413.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.59, ALogP 2.42, HBA 6, HBD 2, PSA 108.1, QED 0.4
Compound (SMILES): COc1cccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)c1
InChIKey: JBHVIGYZHVIDRH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.49, ALogP 5.12, HBA 5, HBD 4, PSA 99.27, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: MIEFNUDDWZYMFQ-FXHUZVOLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 4050.51
Compound (SMILES): Oc1ccc(-c2c[se]cc2-c2ccc(OCCN3CCCCC3)cc2Cl)c(Cl)c1
InChIKey: IEEKNLDOQSPYEQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in HEK293T cells assessed as inhibition of 17beta-estradiol stimulated transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 495.31
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)CC12CC2
InChIKey: KRNMWFLASUZVPJ-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.33, ALogP 4.4, HBA 4, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCC=C(C)C)c3)coc2c1
InChIKey: QXVUIAMAXDDBME-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 5695 nM (pChEMBL 5.25)
Descriptors: MW 396.44, ALogP 4.83, HBA 6, HBD 0, PSA 67.13, QED 0.53
Compound (SMILES): Cc1ccc(-c2ncccc2OCc2ccccn2)cc1
InChIKey: GEICNUUKZLWKET-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.34, ALogP 4.03, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)n1nc(C)c(Cl)c1C
InChIKey: AYTXEYQJJJBRRI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Cc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIKey: OIMVETHFAJVHME-PTXOJBNSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 453.63, ALogP 6.3, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)CC1c1cc(F)c(F)c(F)c1
InChIKey: LLBIFHDOPSJDPC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'-FAM-LTFEHYWAQLTS binding to N-terminal domain of recombinant human MDM2 expressed in Escherichia coli BL21(DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 586.01, ALogP 6.04, HBA 3, HBD 3, PSA 102.5, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(C(N)=O)cc1
InChIKey: CFBLSYXKTPNMCD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 179.22, ALogP 1.57, HBA 2, HBD 1, PSA 52.32, QED 0.77
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)NCCN4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VLGUSKCBVZUBQD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 510.96, ALogP 4.07, HBA 8, HBD 3, PSA 118.54, QED 0.34
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1
InChIKey: LUJOXCPZQNCMMB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 451.36, ALogP 3.69, HBA 9, HBD 2, PSA 117.23, QED 0.56
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)n1
InChIKey: OZNNGPAJEJUMAK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 300.75, ALogP 4.1, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)C[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1
InChIKey: RROSEJWCLKKWSO-CPJSRVTESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 571.99, ALogP 4.84, HBA 5, HBD 1, PSA 95.5, QED 0.42
Compound (SMILES): Cc1ccc([Te]Cc2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)cc1
InChIKey: DFQJEJIHGPHDSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 518.95
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: JZHNKEXLWCIYFC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.39, ALogP 3.35, HBA 4, HBD 2, PSA 92.7, QED 0.73
Compound (SMILES): CCCCN(CC1CCN(Cc2ccc(Cl)cc2Cl)CC1)C(C)=O
InChIKey: NWTPMZUTMIESKN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 371.35, ALogP 4.85, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CC(C)C(c1ccccc1)n1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: VJLABPNSGBCXOH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 3.89, HBA 4, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)CC(Nc1nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n1)C2
InChIKey: TXAOJZZVXLZXJJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.46, ALogP 5, HBA 7, HBD 2, PSA 99.41, QED 0.47
Compound (SMILES): O=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(O)ncnc32)[C@H](OC[C@H](O)P(=O)(O)O)C1
InChIKey: XXJLQNZZPDHXLI-FXPVBKGRSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHQ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant N-terminal 6His-tagged HGPRT expressed in Escherichia coli BL21 (DE3) using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by spectrophotometric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.3, ALogP -1.64, HBA 10, HBD 6, PSA 228.66, QED 0.23
Compound (SMILES): CC1(C)Cc2c(-c3ccncc3)c(-c3ccccn3)nn2C1
InChIKey: FZHWDOVVRCKMQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.37, ALogP 3.59, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: YILLGKWYFLZWTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.36, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.43
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CC5(C4)CC(F)(F)C5)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: RFILWRLBMXUUTD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 529.48, ALogP 5.03, HBA 9, HBD 2, PSA 125.19, QED 0.42
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIKey: IJXQPIKMXWVJMM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 331.73, ALogP 3.64, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCN(CC)CCCOc1cccc(/C=C2\COc3ccccc3C2=O)c1
InChIKey: NBTKUFYDIPINEI-XDJHFCHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.47, ALogP 4.46, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: HLJUJPHIOFWWOT-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1206.54
Compound (SMILES): CC(C)C(C)Nc1nc(NC(C)C(C)C)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: OLELDTDOYATLQM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.46, ALogP 4.87, HBA 6, HBD 2, PSA 75.62, QED 0.7
Compound (SMILES): CN(C)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccccc3)cc(=O)c2c1
InChIKey: JCGRBDHQHKNQJU-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.44, ALogP 3.16, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C#N)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: WPINTHZUZYAPQF-MRVPVSSYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.32, ALogP 3.45, HBA 9, HBD 2, PSA 117.23, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIKey: HUEQWDRDKMGELF-OVVQPSECSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 307.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.57, ALogP 2.06, HBA 6, HBD 2, PSA 125.17, QED 0.4
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1
InChIKey: RAYMGVVLSZCHID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.48, ALogP 2.87, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): CC(C)c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3Cl)nc2cn1
InChIKey: HHEMFPQLYWMVOE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 405.33, ALogP 4.66, HBA 5, HBD 0, PSA 42.66, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2ccc(F)c(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)CC1)cn2C
InChIKey: ILTDRLOTQSMRBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.54, ALogP 4.51, HBA 5, HBD 1, PSA 91.02, QED 0.62
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: RKOXKEAQCMCSPB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 573.49, ALogP 6.47, HBA 6, HBD 2, PSA 92.7, QED 0.15
Compound (SMILES): CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: KXAVEJVPHQCMQP-FEGDYQJNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.02, ALogP 3.69, HBA 7, HBD 0, PSA 69.06, QED 0.48
Compound (SMILES): CN(C)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: POTPHPIXODXBIT-ONNFQVAWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production by amplex red-based fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.88, ALogP 3.82, HBA 6, HBD 1, PSA 88.85, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)c2sc(-c3ccncc3)nc21
InChIKey: QALUABPVLVEXIB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 292.32, ALogP 2.98, HBA 5, HBD 0, PSA 59.92, QED 0.54
Compound (SMILES): Cc1cc(C)cc(Nc2cc(NC3CC3)c3ncc(C(N)=O)n3n2)c1
InChIKey: IGYJLYHJRAPGFK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.4, ALogP 2.76, HBA 6, HBD 3, PSA 97.34, QED 0.67
Compound (SMILES): Cc1cccc2c1ccc1c3c(c(=O)oc(=O)c12)[C@@H](C)CO3
InChIKey: LQZYROWRGCEIKS-JTQLQIEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate
Measurement: IC50 = 10132 nM (pChEMBL 4.989999771118164)
Descriptors: MW 294.31, ALogP 3.11, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): CCc1ccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)cc1
InChIKey: ITKUZBOVXCDIPW-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Duck/Ukraine/1/1963 H3N8)
UniProt: Q07599
Assay: Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 41.78 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.54, ALogP 3.2, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)OCn1nnc(-c2ccnc(-c3ncn(Cc4ccccc4Cl)c3-c3ccc(F)cc3)c2)n1
InChIKey: UEEKEMKOZUPLBE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.01, ALogP 5.65, HBA 9, HBD 0, PSA 100.61, QED 0.24
Compound (SMILES): CC[N+](CC)(CC)CCCCCCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: JPHZPBLJNRODIE-LTRPLHCISA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of (+/-)-[3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membranes after 30 mins by beta counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.65, ALogP 7.45, HBA 1, HBD 0, PSA 9.23, QED 0.17
Compound (SMILES): Cc1cc(=O)oc2cc3cc(O)ccc3cc12
InChIKey: COIYMKKJMXPSMK-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P67874
Assay: Inhibition of rat liver CK2 using RRRADDSDDDDD as substrate after 10 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 32340 nM (pChEMBL 4.489999771118164)
Descriptors: MW 226.23, ALogP 2.96, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)oc2c1
InChIKey: MYWJWRCXIVJIOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.51, ALogP 3.83, HBA 5, HBD 1, PSA 71.78, QED 0.63
Compound (SMILES): CC1CC(=O)N2CCCc3cc(C(=O)CCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32
InChIKey: XNLUVKGBRJZXII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 489.59, ALogP 5.6, HBA 5, HBD 0, PSA 66.65, QED 0.42
Compound (SMILES): COc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1
InChIKey: FCIQBOWXMCDHMM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-tagged ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 545.07, ALogP 3.68, HBA 10, HBD 3, PSA 124.61, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1nnc2cc(COc3cc(Cl)cc(Cl)c3)c(C3CC3)cn12
InChIKey: DPIPLAYFRAXNRK-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of inactivated state of recombinant human NaV1.2 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -35 mV holding potential by PX automated voltage clamp method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.31, ALogP 3.86, HBA 6, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: YLHZCZYVZCUNFO-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 2.6, HBA 6, HBD 2, PSA 84.32, QED 0.56
Compound (SMILES): Cc1c(OCC(O)CN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: OFPQHQDWNLXNKV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 622.63, ALogP 3.54, HBA 10, HBD 3, PSA 139.55, QED 0.21
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(NS(C)(=O)=O)cn23)CC1
InChIKey: AJVPHKPASVPCTQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.98, ALogP 2.69, HBA 6, HBD 1, PSA 87.02, QED 0.63
Compound (SMILES): Fc1cccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: XQJJMSAULHQJSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by TopCount scintillation counting method
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.5, ALogP 5.48, HBA 2, HBD 1, PSA 22.27, QED 0.46
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C(=O)c1nccs1)C2
InChIKey: VCHMTHOALXARTC-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 534.63, ALogP 2.5, HBA 9, HBD 4, PSA 123.35, QED 0.4
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCOCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WIYMGDRVBUWGSL-OAHLLOKOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 642.6, ALogP 4.92, HBA 6, HBD 2, PSA 124.45, QED 0.19
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: SHKXMGOCDWRDSI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to TEV cleavage site-fused-His-tagged BRD4(BD1) (unknown origin) by isothermal-titration calorimetry
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 531.59, ALogP 3.23, HBA 8, HBD 2, PSA 128.08, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2c(Br)cnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: LHGBMCHXJSBVDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant His-tagged human Axl (473 to end residues) cytoplasmic domain expressed in insect system using poly (Glu-Ala-Tyr) peptide as substrate after 5 mins in presence of ADP by fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.31, ALogP 5.19, HBA 6, HBD 2, PSA 101.9, QED 0.32
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)c(C(N)=O)cc2F)C1
InChIKey: UMZLBMHXTFHHHS-JZXOWHBKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated for 1 hr followed by blood stimulation measured after overnight incubation by flow cytometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.56, ALogP 2.56, HBA 7, HBD 3, PSA 112.82, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2cc[nH]c12
InChIKey: JRDMIUOVEAYJDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.59, ALogP 4.41, HBA 7, HBD 3, PSA 132.95, QED 0.35
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: ZYRSYRWGMJCJBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.41, ALogP 4.89, HBA 2, HBD 2, PSA 48.13, QED 0.53
Compound (SMILES): O=c1cc(Cc2cccc(Br)c2)[nH]c(=O)n1O
InChIKey: ZTLSGHFMVYXEKU-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.11, ALogP 1.13, HBA 4, HBD 2, PSA 75.09, QED 0.82
Compound (SMILES): CN(C)C(=S)N/N=C1\CN(CCCCN2CCN(C3CCCCC3)CC2)c2ccccc21
InChIKey: HRWLDULHYVMMIR-WNAAXNPUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 456.7, ALogP 3.38, HBA 5, HBD 1, PSA 37.35, QED 0.39
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: OLFNLUGZKOQDEV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.56, ALogP 5.95, HBA 6, HBD 2, PSA 75.09, QED 0.49
Compound (SMILES): C[Si](C)(C)c1onc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: XFSHEMJYJXCIBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52