lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([C@@H]1CCCC[C@H]1c1ccsc1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1
InChIKey: VWPAPTALWBJZLV-VQTJNVASSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 451.59, ALogP 3.79, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): Cl.NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: AMKSCWVWOLCUCD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.46, ALogP 5.88, HBA 5, HBD 2, PSA 72.52, QED 0.22
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCCc3c[nH]c4ccccc34)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: QIBKHIFMRAYRTB-ALZBUPMTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 51280 nM (pChEMBL 4.289999961853027)
Descriptors: MW 646.91, ALogP 5.9, HBA 5, HBD 6, PSA 125.81, QED 0.23
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccnc4)cs3)cc2)no1
InChIKey: BNDOKYSEWQBFRN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.05, HBA 8, HBD 2, PSA 110.01, QED 0.49
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT-1 in human A549 cells assessed as potentiation of 3-BP-mediated cytotoxicity by measuring decrease in cell viability incubated for 72 hrs in presence of 3-BP by MTT assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): COc1cccc(COc2ccc3c(c2)c(=O)oc2cc(O)ccc23)c1
InChIKey: XIHAJZSTUGGOIC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 32160 nM (pChEMBL 4.489999771118164)
Descriptors: MW 348.35, ALogP 4.24, HBA 5, HBD 1, PSA 68.9, QED 0.44
Compound (SMILES): CCn1cc(C)c2c([C@H](O)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: GWXCXJGKXAPWBB-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 366.34, ALogP 2.56, HBA 6, HBD 1, PSA 72.94, QED 0.77
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1F
InChIKey: UWAOQHLGTYDGBN-XZIRCRIOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.57, ALogP 3.05, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): Cn1ncc(CC(=O)N(C2CC2)C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)c1-c1ccccc1
InChIKey: XPZPOZCKXMRRQM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.59, ALogP 4.56, HBA 4, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)c4cc5ccccc5o4)CC3)C2=O)c(F)c1
InChIKey: VTYJUWOXRSKCJG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 542.57, ALogP 4.17, HBA 6, HBD 2, PSA 106.33, QED 0.29
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2F)c(C2CCC2)nn1C
InChIKey: DRXXHPUDTIBVER-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.59, ALogP 4.92, HBA 7, HBD 1, PSA 79.18, QED 0.56
Compound (SMILES): CCC1CCc2cc(C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: RUWCKAPLGWISIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 513.58, ALogP 4.92, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CCCN(Cc1cc(C(=O)O)c(C)o1)C(=O)C1=Cc2cc(OCC)ccc2OC1
InChIKey: VREJTKUPYPZANC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 3.9, HBA 5, HBD 1, PSA 89.21, QED 0.72
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NCc3ccc(-c4c[nH]c(N)n4)cc3)cn2)c1
InChIKey: CCWAVPTUJUGXDW-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 490.59, ALogP 3.33, HBA 6, HBD 4, PSA 142.86, QED 0.3
Compound (SMILES): Nc1cc(Nc2cnnc(-c3nc(Cl)ccc3F)c2)ccn1
InChIKey: WETGGGKUGCRIBA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 316.73, ALogP 3.05, HBA 6, HBD 2, PSA 89.61, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIKey: NCXGSHSADCNDAU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.83, ALogP 3.71, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCc6ccc(S(N)(=O)=O)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: XQSPATGZELQFQB-OKJWXPAKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 667.96, ALogP 6.47, HBA 5, HBD 4, PSA 138.59, QED 0.29
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H]1CCOC1
InChIKey: BIPFUWHZKMSQOU-LYZPNAKBSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.57, ALogP 4.73, HBA 4, HBD 4, PSA 112.32, QED 0.36
Compound (SMILES): Cn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(N[C@@H]4CCN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1
InChIKey: KPABAVNXYBRHCP-GNOOVYOJSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.04, ALogP 3.93, HBA 7, HBD 1, PSA 95.83, QED 0.48
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(CN3CCOCC3)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: XOJQDZOWURZRTP-ITYLOYPMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 105.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.54, ALogP 5.23, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3cccc(Br)c3)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: WYUXUTKQXXISCF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: KCGSJYWHUZKLLO-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.86, ALogP 5.41, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: BQAMAVDXNHUKAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 566.71, ALogP 7.03, HBA 7, HBD 2, PSA 91.85, QED 0.24
Compound (SMILES): CC1CCC(C(C)C)C(OCc2cn(CCCCCCCCCCOc3ccc4ccc(=O)oc4c3)nn2)C1
InChIKey: XMZMAHAUJSGJFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA IX assessed as inhibition constant by stopped-flow instrument based assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 537.75, ALogP 7.56, HBA 7, HBD 0, PSA 79.38, QED 0.14
Compound (SMILES): O=C(Nc1ccc2cccnc2c1)c1cc2[nH]ccc2cc1Cl
InChIKey: KVEVJXCVYNYZKH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): O=C(NCc1cc(-c2ccccc2)no1)c1cc(-c2ccco2)ccc1Cl
InChIKey: QMZXNZFTUPABGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.82, ALogP 5.19, HBA 4, HBD 1, PSA 68.27, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc[nH]2)cc1N1CC(=O)NS1(=O)=O
InChIKey: GQNYZVYLDXAGCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.33, ALogP 0.87, HBA 4, HBD 2, PSA 91.5, QED 0.88
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O
InChIKey: PEFMHTDZHDFYPM-ZDLGFXPLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of male Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.44, ALogP 3.81, HBA 5, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): Cn1ccc(CCN(CCc2cccc3[nH]c(=O)[nH]c23)CC2CCC2)n1
InChIKey: JDZPCSVFIIHMOZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.47, ALogP 2.48, HBA 4, HBD 2, PSA 69.71, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIKey: DONTYOQSOGRIOY-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 358.39, ALogP 4.89, HBA 4, HBD 0, PSA 44.76, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NC3(c5ccc(C(=O)O)cc5)CC3)CCOC4)cc2)cc1
InChIKey: KHBZIDNSIAHXSG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 1518.5 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.65, ALogP 6.2, HBA 5, HBD 2, PSA 84.86, QED 0.28
Compound (SMILES): COc1cc(COc2nc(N)nc3[nH]cnc23)ccc1OCc1ccccc1
InChIKey: HCMMRNNXFZDDJW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 11083.5 nM (pChEMBL 4.960000038146973)
Descriptors: MW 377.4, ALogP 3.1, HBA 7, HBD 2, PSA 108.17, QED 0.51
Compound (SMILES): CCCCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: DXAZRZLNQPSKJU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): O=C(O)c1c(F)cc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1F
InChIKey: LBZNBMNVMYIFSR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516.33, ALogP 7.75, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCN(C7CC7)CC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: GXZIOPREIHIOMK-PGTVGAIHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 592.54, ALogP 3.52, HBA 9, HBD 3, PSA 116.56, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(=O)OC(C)(C)C)CC4)CC5=O)n3)nc2)CC1
InChIKey: XUQOCLCGMDCERL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 603.7, ALogP 4.91, HBA 10, HBD 1, PSA 113.02, QED 0.44
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C(F)F)c2)cc(-c2ccn(C)n2)c1
InChIKey: DLSUMJQULRJMMY-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.6, ALogP 5.09, HBA 7, HBD 1, PSA 77.21, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)ccc3cc(Cl)cnc32)c(F)c1
InChIKey: LTNDIVYGXVAAGL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 347.73, ALogP 2.36, HBA 5, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): O=C(Nc1c[nH]c2ccc(Br)cc12)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIKey: YKWCPJKRCZQYPS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.18, ALogP 6.31, HBA 1, HBD 3, PSA 63.92, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OCCC(F)(F)F)c1cccc2ccccc12
InChIKey: XYEYIKXENSLVMA-CLHDZIPGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.55, ALogP 4.46, HBA 5, HBD 3, PSA 113.6, QED 0.19
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4nc(F)ccc4Cl)c3)n(-c3ccncn3)c2C1
InChIKey: NOOCJUPDDCNYKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.87, ALogP 4.34, HBA 7, HBD 0, PSA 86.03, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OC1CCCCC1)c1cccc2ccccc12
InChIKey: GEMOVIDCOKIALA-PAGUQTEISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 541.65, ALogP 4.84, HBA 5, HBD 3, PSA 113.6, QED 0.2
Compound (SMILES): COCCOc1cncc(-n2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(Cl)c(F)cc3F)c2=O)c1
InChIKey: MJBQFDNUWFMFOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.4, ALogP 3.5, HBA 10, HBD 1, PSA 121.32, QED 0.21
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1F
InChIKey: XIXDEYAKLLLLLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cc1cc(=O)c(C(=O)OC(C)C(=O)Nc2nc(-c3ccccc3)cs2)nn1-c1ccccc1
InChIKey: YWHDPXZXEQYDKK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to LRRK2 (unknown origin) assessed as dissociation constant by F-NMR analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 460.52, ALogP 3.85, HBA 8, HBD 1, PSA 103.18, QED 0.44
Compound (SMILES): c1ccc(-c2cccc(-c3ccc4c(c3)CNC4)c2)cc1
InChIKey: PREVYBTYGADNHQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C=C(Cl)C(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: GZCBIPJVWDLPTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.85, ALogP 4.4, HBA 6, HBD 0, PSA 76.8, QED 0.4
Compound (SMILES): CC(n1cc(-c2cncc(N(C)C)n2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: AOGYKRWAVLFVPM-ROPPNANJSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.62, ALogP 2.39, HBA 10, HBD 1, PSA 97, QED 0.53
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HOHVVJJNQXBCAU-XYPQWYOHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 794.48, ALogP 4.71, HBA 12, HBD 2, PSA 164.27, QED 0.17
Compound (SMILES): O=C(N[C@H](Cn1nccn1)C(F)(F)CO)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: UEPRFRHXFVOHAM-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as inhibition of intracellular Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.42, ALogP 3.04, HBA 6, HBD 3, PSA 108.72, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNCC(=O)O)cc1Cl
InChIKey: IIZPSOPRBJCURO-WDYNHAJCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.06, ALogP 7.21, HBA 4, HBD 2, PSA 82.35, QED 0.22
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(COC3CCCCO3)n2)cc1
InChIKey: MFCKBRJVKHSSMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 355.48, ALogP 4.57, HBA 4, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3N)cc2)cc1
InChIKey: HARDBSVTIYODOA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 612.73, ALogP 5.61, HBA 6, HBD 3, PSA 120.66, QED 0.17
Compound (SMILES): O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: NJVVZOFDSCLNFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 535.6, ALogP 4.92, HBA 7, HBD 4, PSA 128.62, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(F)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: HSDJXTZRVUVXFO-KBKYJPHKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 892.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.96, ALogP 4.32, HBA 5, HBD 2, PSA 101.62, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5cc(F)ccc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: GHMDIYKPNDCPLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 217.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 569.63, ALogP 7.14, HBA 4, HBD 2, PSA 75.63, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)cc2)sc1CC(=O)O
InChIKey: DSJIWVUFTLLZHD-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 154.51 nM (pChEMBL 6.809999942779541)
Descriptors: MW 303.38, ALogP 3.53, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RCXJIHSJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3cccc(Cl)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: WBFQCTPJPTXVKN-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 62990 nM (pChEMBL 4.199999809265137)
Descriptors: MW 628.29, ALogP 6.03, HBA 5, HBD 5, PSA 110.02, QED 0.26
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccc(-c2ccccc2)cc1
InChIKey: DCGVPTOVILHIHG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 367.5, ALogP 6.03, HBA 3, HBD 1, PSA 29.85, QED 0.4
Compound (SMILES): O=C(O)[C@@H]1[C@H](O)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: ZGXBDXCNTJBNLO-XYXFRFRSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.54, ALogP 3.96, HBA 4, HBD 2, PSA 87.07, QED 0.68
Compound (SMILES): S=C(SSc1ccccc1)N1CCCCC1
InChIKey: FULHZYNGIUYGTB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 269.46, ALogP 4.2, HBA 3, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COc1cc2c(N(C)C3CCN(Cc4ccccc4)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: DKQZLNCGPOSMBC-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 628.91, ALogP 7.15, HBA 8, HBD 0, PSA 57.2, QED 0.21
Compound (SMILES): O=C1CC(=O)N(c2ccccc2)c2ccc3ccccc3c2N1
InChIKey: AMGLIQJVTILRDY-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 302.33, ALogP 3.85, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CC(C)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: SEFQVFHHLQCVHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 756.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.95, ALogP 5.08, HBA 4, HBD 1, PSA 49.74, QED 0.65
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](c2ccccc2)C1
InChIKey: XJMPZQXGQKJTAV-SSEPRJSISA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 661.71, ALogP 5.67, HBA 5, HBD 3, PSA 127.25, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(OCCOC)c(F)c1-c1c(Cl)ccc2c1C[C@@](CNCCC1CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)(c1ccccc1)O2
InChIKey: RRUHOYAAGGOSNN-GBZSUCNCSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 852.36, ALogP 5.66, HBA 10, HBD 3, PSA 155.61, QED 0.11
Compound (SMILES): CC(C)=CCC/C(C)=C\CCn1cc(C2OC2(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: HIFZLKQSNSBERR-UFIGFONYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 421.33, ALogP 2.44, HBA 6, HBD 4, PSA 158.3, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)c2c(N)noc2n1
InChIKey: ANLQYBBFUHQHFA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.83, ALogP 4.99, HBA 7, HBD 3, PSA 149.21, QED 0.3
Compound (SMILES): c1ccc(CNC2CCOC3(CCN(Cc4ccccc4)CC3)C2)cc1
InChIKey: VNUOTGOUJALVLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.51, ALogP 3.99, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: OFFDVVUFEDFVOU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): C[C@H]1[C@H](C)N(c2ccccc2)CCN1C(=O)c1ccc2ccccc2c1
InChIKey: BEHKMWRQGIUVGC-ROUUACIJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CCNCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: NTJUDWXGEKFUJL-QBHOUYDASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal GST-tagged BRD4-BD1 (unknown origin) using biotinylated histon4 peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 453.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 771.3, ALogP 4.16, HBA 12, HBD 3, PSA 176.98, QED 0.13
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Nc4ccc5oc(=O)ccc5c4)CC3)c(F)cc2c1=O
InChIKey: KLVNYJDXTNGKEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 3.63, HBA 7, HBD 2, PSA 125.09, QED 0.4
Compound (SMILES): Cc1cc(F)ccc1-c1cc2c(cn1)ncn2-c1cnc2c(cnn2C)c1
InChIKey: MRRVQHGBECBGJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 358.38, ALogP 3.82, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)c(I)c(O)c2-c2c(/C=C/c3ccc(O)cc3)cc(O)c(I)c2O)cc1
InChIKey: ONPZDOMZARQFEQ-FACPPWRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 706.27, ALogP 7.14, HBA 6, HBD 6, PSA 121.38, QED 0.1
Compound (SMILES): CNC1=NC(=O)C2(CC(C)(C)c3ccccc32)c2nc(C(F)(F)F)ccc21
InChIKey: CZJALEAWJBAIAW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.38, ALogP 3.57, HBA 3, HBD 1, PSA 54.35, QED 0.77
Compound (SMILES): O=c1c(NCCc2ccccc2C(F)(F)F)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: MTTTUYUTXPULPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.78, ALogP 4.35, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC1(CCOCCN2CCC3(CC2)CC(C(=O)NCc2ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCOCC5)c4c2Cl)C3)CC1
InChIKey: ATFBGMZVNHIPGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 677.35, ALogP 7.26, HBA 6, HBD 2, PSA 81.75, QED 0.16
Compound (SMILES): O=C(c1cnc(N2CCC(F)(F)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: QHNFPMPDISELCV-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 357.43, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: NPFISFWVBXMUAS-MXMCVKMKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 718.99, ALogP 2.31, HBA 7, HBD 6, PSA 152.71, QED 0.12
Compound (SMILES): CCCNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: GIGLPXYZZURWTH-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.5, ALogP 6.03, HBA 5, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): c1ccc(C[C@H]2C[C@@H](Cc3ccc4nc[nH]c4c3)N(CC3CCC3)C2)cc1
InChIKey: UTZRAGIJIYWDPM-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 359.52, ALogP 4.84, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1F)c1ccccc1F
InChIKey: UNYLUGRIGWGPKZ-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 280.3, ALogP 3.44, HBA 3, HBD 1, PSA 53.81, QED 0.94
Compound (SMILES): COC(=O)CCCNC1CCCC1c1ccc(Cl)c(Cl)c1
InChIKey: WULRLPMDYGHCOF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.26, ALogP 4.17, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc(C(=O)N2CCC[C@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: CDPIQUBJUNSBIY-GIQGSQORSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 615.7, ALogP 1.96, HBA 11, HBD 3, PSA 157.64, QED 0.25
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCN(C)CC2)c(Cl)c1Cl
InChIKey: FWHYCQOGICQECV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 410.31, ALogP 2.73, HBA 4, HBD 3, PSA 94.46, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)NCCCC(=O)NO)CC4)cc3)n2)cc1
InChIKey: ZTIJVEOFCPITGX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 582.69, ALogP 1.78, HBA 10, HBD 5, PSA 168.89, QED 0.12
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NCC(=O)CF)c2)n1
InChIKey: CVYBIBGABXJMCL-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.63, ALogP 4.05, HBA 7, HBD 2, PSA 110.91, QED 0.28
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1coc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: VYZZNHQAKJIKIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 = 27.31 nM (pChEMBL 7.559999942779541)
Descriptors: MW 450.39, ALogP 4.94, HBA 5, HBD 1, PSA 73.59, QED 0.47
Compound (SMILES): Cc1c(-c2nnc(S)n2N=Cc2ccc(N(C)C)cc2)cnn1-c1ccccc1
InChIKey: JOSISWVZUZWBEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate by fluorescence based analysis
Measurement: IC50 = 35990 nM (pChEMBL 4.440000057220459)
Descriptors: MW 403.52, ALogP 3.68, HBA 8, HBD 1, PSA 64.13, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c(Cl)c1
InChIKey: WCDFYVAAADUFKR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 378.77, ALogP 4.76, HBA 4, HBD 1, PSA 84.58, QED 0.52
Compound (SMILES): O=C(O)/C=C\C(=O)N1N=C(c2ccc[nH]2)CC1c1cnc2ccccc2c1
InChIKey: RDVATHHINSRGRO-FPLPWBNLSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 386.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.37, ALogP 2.88, HBA 4, HBD 2, PSA 98.65, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCCN3CCCC3)cc2)ccc1OCc1nc(C)c(C)nc1C
InChIKey: LPWBTWLCFUQWQL-NTUHNPAUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 501.63, ALogP 5.36, HBA 7, HBD 0, PSA 73.78, QED 0.26
Compound (SMILES): CCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: STXRLVZIRVASSZ-ZELAZJAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 487.56, ALogP 3.53, HBA 5, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cn(C)n(-c7ccc(F)cc7)c6=O)cc5)c34)cc2)CC1
InChIKey: QOEQSIBPIWVGNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 713.77, ALogP 5.71, HBA 12, HBD 1, PSA 128.48, QED 0.2
Compound (SMILES): O=C1COCCN1CCSc1nc(-c2cccs2)c(-c2cccs2)[nH]1
InChIKey: PDNIHQZKJYMWLO-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 391.54, ALogP 3.82, HBA 6, HBD 1, PSA 58.22, QED 0.65
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cn[nH]c5)cc5ncccc45)cn2)C3)cn1
InChIKey: VXPSJHZJGBRQIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 490.57, ALogP 3.95, HBA 8, HBD 1, PSA 95.95, QED 0.38