lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H]2N[C@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c2[nH]c2ccccc32)cc1
InChIKey: VANLGFBKDJSWFQ-BJKOFHAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.53, ALogP 3.22, HBA 5, HBD 5, PSA 115.48, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC1CCCN1C
InChIKey: SQYDAMRNONQKID-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 604.73, ALogP 5.31, HBA 10, HBD 1, PSA 128.66, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(N(CC3CC3)S(=O)(=O)c3c(Cl)cccc3Cl)cc2)cc1F
InChIKey: NMSOPYLAUMUWLQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 524.4, ALogP 5.87, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIKey: XIVMLVCBASNGOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human partial length EGFR (R669 to V1011 residues) L858R mutant expressed in bacterial expression system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.45, ALogP 4.68, HBA 6, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): CCOC(=O)CCCn1cc(Cn2cnc(N)nc2=O)nn1
InChIKey: WEGUCKLKEKKXKQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP -0.8, HBA 10, HBD 1, PSA 130.81, QED 0.66
Compound (SMILES): CC(C)n1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: VPRNISCVUUAMKU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of full length N-terminal GST-tagged human IDH1 R132H mutant expressed in Escherichia coli in presence of alpha-KG by fluorescence based biochemical assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 513, ALogP 5.08, HBA 7, HBD 1, PSA 86.74, QED 0.31
Compound (SMILES): CC(C)OC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: IFSDBDXFMBXSTI-MCSZJSAISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 890.64, ALogP 3.99, HBA 25, HBD 2, PSA 309.05, QED 0.13
Compound (SMILES): Cc1cccc(Cl)c1Cn1cnc2ccc(-c3cc(NC(=O)CCCCCC(=O)NO)n[nH]3)cc21
InChIKey: RLVKBWCJGUWUHI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 494.98, ALogP 4.83, HBA 6, HBD 4, PSA 124.93, QED 0.14
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc(F)ccc32)C1
InChIKey: DVGVGLULWTXZRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 516.56, ALogP 0.98, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): CCOc1nc2c(cc1C(=O)Nc1cccc(C(F)F)n1)CC(C)(C)O2
InChIKey: INLSNKUEELFXOM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 363.36, ALogP 3.78, HBA 5, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(F)c1)c1ccccc1F
InChIKey: FMJOFHAXXOFFEH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.31, ALogP 2.13, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: RKHPEHYAKDIPHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 516.63, ALogP 3.96, HBA 8, HBD 2, PSA 145.13, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cn(CCCCc2ccc(C(=O)O)cc2)nn1
InChIKey: MZFOHJPLJMRSRQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.42, ALogP 1.77, HBA 9, HBD 2, PSA 137.63, QED 0.43
Compound (SMILES): Cc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: KYPXDYQLFJTJKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 336.48, ALogP 3.69, HBA 4, HBD 1, PSA 42.74, QED 0.91
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1
InChIKey: QIDQDDOQVCVQHV-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 3.56, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): CN(C)c1ccc(Nc2c3ccccc3nc3c(N(C)C)cccc23)cc1
InChIKey: IQBCNZSAQWSDPV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 5.26, HBA 4, HBD 1, PSA 31.4, QED 0.51
Compound (SMILES): CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cc(F)c(N)nc3=O)cc2)nn1
InChIKey: XVTGEFYDWABGJI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.5, ALogP 2.79, HBA 9, HBD 1, PSA 117.92, QED 0.36
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCCC(=O)O)nn3)cc2)c(=O)n1
InChIKey: VRBRFAMPTVLJNM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.4, ALogP 1.39, HBA 8, HBD 2, PSA 128.92, QED 0.57
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OC3CCNC3)OC(C)(C)C4)n2)cn1
InChIKey: BDRQRDBAKJGTJI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.5, ALogP 2.58, HBA 8, HBD 2, PSA 103.19, QED 0.64
Compound (SMILES): NCc1ccc(Nc2ncnc3cc(C(=O)NCCN4CCNCC4)ccc23)cc1
InChIKey: PMWDIWBXSWHSCI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 405.51, ALogP 1.47, HBA 7, HBD 4, PSA 108.2, QED 0.47
Compound (SMILES): CC(C)C[C@H](CNC(=O)c1cc2ccccc2[nH]1)CNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIKey: LMKDOIPYZMFCOC-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.45, ALogP 1.81, HBA 5, HBD 4, PSA 128.85, QED 0.46
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(O)c(C=O)c3)c2cc1OCCOC
InChIKey: JMXAEGILRYCLRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 413.43, ALogP 2.94, HBA 9, HBD 2, PSA 112.03, QED 0.28
Compound (SMILES): O=C(c1cc(-n2ccc3ccccc32)ccc1O)N1Cc2ccccc2C1
InChIKey: WNLFFXXRNPJNNR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 4.49, HBA 3, HBD 1, PSA 45.47, QED 0.58
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC1CCC1
InChIKey: BHYGHRNHQNMEMF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 575.69, ALogP 6.01, HBA 9, HBD 1, PSA 125.42, QED 0.24
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC(F)F
InChIKey: CXTRRBZHXUJMGI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 571.61, ALogP 5.48, HBA 9, HBD 1, PSA 125.42, QED 0.26
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1)NO
InChIKey: MBDALTHTQIMRAH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 515.4, ALogP 5.18, HBA 6, HBD 4, PSA 124.93, QED 0.13
Compound (SMILES): CC(C(=O)NCc1ccc(-n2[se]c3ccccc3c2=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SODORXACXAWEIV-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 529.47
Compound (SMILES): CCCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RTOJMLUBCKNAEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.41, ALogP 4.15, HBA 7, HBD 1, PSA 71.17, QED 0.69
Compound (SMILES): O=C(COc1ccc(N2C(=O)CSC2c2ccccc2)cc1)Nc1ccc(F)cc1
InChIKey: RMVGJEBWYOXDIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 13380 nM (pChEMBL 4.869999885559082)
Descriptors: MW 422.48, ALogP 4.62, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCC1CC1
InChIKey: UKBRZMLHCBFTBM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 505.56, ALogP 4.32, HBA 9, HBD 1, PSA 125.42, QED 0.34
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC2CC2)NC(=O)[C@@H]1C3
InChIKey: HMHCOXVHKWVKCT-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 452.56, ALogP 2.57, HBA 4, HBD 3, PSA 103.53, QED 0.6
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)s1
InChIKey: IHQINAZDTZKETJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.93, ALogP 6.07, HBA 7, HBD 1, PSA 63.59, QED 0.39
Compound (SMILES): CN(C)c1cnn2ccc(N3CCC(c4ccccc4)C3)nc12
InChIKey: JCWCCGBMQKJEBW-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.4, ALogP 2.79, HBA 5, HBD 0, PSA 36.67, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccsc2)CCCC1
InChIKey: UXPJEPYVNRRTJS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 (unknown origin) expressed in Xenopus laevis Oocyte cell membrane by Electrophysiology recording
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 315.44, ALogP 4, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 402.52, ALogP 1.31, HBA 5, HBD 3, PSA 118.52, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTSHIZSHGRHMGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 290.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: PUZIKWKPTBYGCR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of full length N-terminal GST-tagged human IDH1 R132H mutant expressed in Escherichia coli in presence of alpha-KG by fluorescence based biochemical assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.95, ALogP 4.04, HBA 7, HBD 1, PSA 86.74, QED 0.37
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(OC)c1C
InChIKey: AHBJNZQMQHBADZ-AREMUKBSSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 504.63, ALogP 5.24, HBA 4, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(CCl)n21
InChIKey: SNKHVAMJHZSOHL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 466.9, ALogP 3.2, HBA 6, HBD 1, PSA 96.77, QED 0.47
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)sc2cc1OC
InChIKey: QXXPNVFLXYWREI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.44, ALogP 3.63, HBA 8, HBD 1, PSA 100.74, QED 0.41
Compound (SMILES): CCC(=O)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: QVLYKOIILGAUEH-RBQQCVMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 491.59, ALogP 5.68, HBA 4, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIKey: VRVJKILQRBSEAG-LNYMIDHXSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BHC domain (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 536.48, ALogP 3.68, HBA 5, HBD 2, PSA 108.05, QED 0.55
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NCC3CNC(c4ccccc4)C3)nc2n1
InChIKey: RZNLHKIZYUAZEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 471.51, ALogP 4.68, HBA 7, HBD 3, PSA 91.41, QED 0.38
Compound (SMILES): COc1ccc(SC[C@@]23C[C@@H]2[C@@H](n2cnc4c(NC(C5CCCC5)C5CCCC5)nc(Cl)nc42)[C@H](O)[C@@H]3O)cc1OC
InChIKey: GDLRHIWSHBJJCR-TWHFMCSZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 614.21, ALogP 5.73, HBA 10, HBD 3, PSA 114.55, QED 0.19
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(C(F)F)c(C=O)c3)c2cc1OCCOC
InChIKey: SUAIVSSXDCBECL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 447.44, ALogP 4.17, HBA 8, HBD 1, PSA 91.8, QED 0.33
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OC(C)C(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: BYPLOLMNVWYUKA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 540.44, ALogP 6.5, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): O=S(=O)(c1cn(CCF)cn1)n1ccc2ncc(-c3cn[nH]c3)nc21
InChIKey: WHGSQFWAYVIYCN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1 cytoplasmic domain (458 to 756 residues)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 361.36, ALogP 1.22, HBA 8, HBD 1, PSA 111.35, QED 0.57
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccn1)c1ccccc1F
InChIKey: OGWZVUSDKRVFOQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 294.31, ALogP 1.38, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): CCc1nc(C(F)(F)F)cnc1N[C@@H]1CCC[C@H]1NC(=O)c1ncccc1-n1nccn1
InChIKey: UFGCLPDMIZHEED-ZIAGYGMSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human Ox1R overexpressed in rat Chem-1 cells assessed as inhibition of orexin A induced calcium flux preincubated for 15 mins followed by orexin A addition by FLIPR analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 446.44, ALogP 2.8, HBA 8, HBD 2, PSA 110.51, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3/C=C/P(=O)(O)O[C@H]2[C@H]1F
InChIKey: MWDOHPRRWUMQBZ-IHHFMVCUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 640.42, ALogP 0.95, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCC(=O)O)nn3)cc2)c(=O)n1
InChIKey: IEDKKFOYKVWQPC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 354.37, ALogP 1, HBA 8, HBD 2, PSA 128.92, QED 0.65
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCC1CCC1
InChIKey: PPNZZWLXFSOHMR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 519.58, ALogP 4.71, HBA 9, HBD 1, PSA 125.42, QED 0.32
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3cccc(-c4noc(C(F)(F)F)n4)c3)c2n1
InChIKey: LKXVOHBGRZPIPQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 394.74, ALogP 3.78, HBA 7, HBD 1, PSA 95.65, QED 0.53
Compound (SMILES): CC#CCOc1nc(-c2ncccn2)nc(NS(C)(=O)=O)c1Oc1ccccc1OC
InChIKey: LXNOCZKVOOMSTG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 441.47, ALogP 2.51, HBA 9, HBD 1, PSA 125.42, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4c(OC)ccc5ccccc45)n3)cc1)CC2
InChIKey: TYDPAUPGAFJJKJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 521.62, ALogP 5.11, HBA 8, HBD 0, PSA 74.53, QED 0.28
Compound (SMILES): N=C(N)c1ccc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2c1
InChIKey: LXVQDLUVZXSAMM-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.35, ALogP 3.45, HBA 5, HBD 2, PSA 106.38, QED 0.19
Compound (SMILES): C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)cc(OC(=O)C=C)c1
InChIKey: PTVYPMFVYQCUIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 463.49, ALogP 3.5, HBA 9, HBD 1, PSA 101.03, QED 0.14
Compound (SMILES): CC/C=C/CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccccc2)c1Oc1ccccc1OC
InChIKey: GOXMNRAYZOHOOA-SNAWJCMRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 533.61, ALogP 5.27, HBA 9, HBD 1, PSA 125.42, QED 0.19
Compound (SMILES): CCOC(=O)CCCn1cc(-c2ccc(Cn3cnc(N)nc3=O)cc2)nn1
InChIKey: YFVDKZBLGLAOQA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 383.41, ALogP 0.87, HBA 10, HBD 1, PSA 130.81, QED 0.57
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NCCC3CCCCN3)nc2n1
InChIKey: PBZYJNFYYCFLPT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 423.47, ALogP 3.86, HBA 7, HBD 3, PSA 91.41, QED 0.55
Compound (SMILES): O=C(C/C(=C/c1cccc([N+](=O)[O-])c1)c1n[nH]c(=S)o1)c1ccc(Cl)c(Cl)c1
InChIKey: INPUZRWWYNGZJG-SDQBBNPISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 436.28, ALogP 5.76, HBA 6, HBD 1, PSA 102.03, QED 0.23
Compound (SMILES): Cc1cccc(Cl)c1Cn1cnc2ccc(-c3cc(NC(=O)CCCCCCC(=O)NO)n[nH]3)cc21
InChIKey: UODZHAZSVRMPND-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 509.01, ALogP 5.22, HBA 6, HBD 4, PSA 124.93, QED 0.13
Compound (SMILES): CC(C)=CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: YITJRHSNHHKTTR-ACXKHFGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 489.62, ALogP 6.67, HBA 3, HBD 1, PSA 62.3, QED 0.28
Compound (SMILES): CN(C)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: HMDFWFQPHCPJRG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.4, ALogP 5.2, HBA 3, HBD 1, PSA 28.16, QED 0.53
Compound (SMILES): CCC(Oc1ccccc1)c1nc(N)nc(N2CCNCC2)n1
InChIKey: DWJXOOKEPZDKLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 314.39, ALogP 1.39, HBA 7, HBD 2, PSA 89.19, QED 0.86
Compound (SMILES): C=CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: HCNIOVAEECJZKZ-RBQQCVMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.57, ALogP 5.89, HBA 3, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2CC2CC2)cc1
InChIKey: KSUSUJKEPHDKQR-IAPPQJPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)sc2cc1OC
InChIKey: BEKFTVSPDCCDQG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.47, ALogP 3.94, HBA 7, HBD 2, PSA 111.7, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccncc3C(=O)NCc3cccs3)c2cc1OC
InChIKey: CLEGFYJJSVOEBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using poly-Glu-Ala-Tyr-biotin as substrate pre-incubated for 10 mins followed by substrate addition and measured after 30 mins by HTRF method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.48, ALogP 3.78, HBA 8, HBD 2, PSA 98.26, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(Nc3ccc(Br)cc3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: WADDUXKUMXRECR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 481.38, ALogP 6.65, HBA 6, HBD 1, PSA 80.95, QED 0.26
Compound (SMILES): NCc1ccc(Nc2ncnc3cc(C(=O)NCCN4CCCC4)ccc23)cc1
InChIKey: PHVSVAPAQOQCFU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Displacement of 3H-SAM from SUV39H1 (unknown origin) using biotinylated-histone H3 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.49, ALogP 2.66, HBA 6, HBD 3, PSA 96.17, QED 0.57
Compound (SMILES): O=C(NCc1cn(Cc2ccc(Oc3ccccc3)c(O)c2)nn1)c1cc2cc(O)ccc2oc1=O
InChIKey: URTQQVDHQJWYML-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 484.47, ALogP 3.57, HBA 9, HBD 3, PSA 139.71, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(N2CC[C@H](C)C2=O)n1)c1cc(-c2ccc(Cl)cc2)no1
InChIKey: IQMGFQWVBUJDHP-STQMWFEESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 397.87, ALogP 4.33, HBA 6, HBD 1, PSA 84.15, QED 0.69
Compound (SMILES): CCCCCc1cc(OC(C)=O)c([C@@H]2C=C(C)CC[C@H]2[C@@H](C)CC=O)c(OC(C)=O)c1
InChIKey: MNOQXFPBGGBIIN-OFAXGOBFSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 using Mca-APK(Dnp) as substrate incubated for 30 mins by fluorometer analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.57, ALogP 5.93, HBA 5, HBD 0, PSA 69.67, QED 0.15
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(Nc2ccc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1
InChIKey: RHRGJMGCTLNVPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 545.67, ALogP 3.9, HBA 8, HBD 1, PSA 125.59, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2)cc1
InChIKey: SOVIGVIXXAMACE-PKTZIBPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.5, ALogP 3.21, HBA 4, HBD 5, PSA 106.25, QED 0.24
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)CCCCC1CCSS1)CCC2(C)C
InChIKey: UMNKTXGFSXCPSF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498.67, ALogP 7, HBA 7, HBD 0, PSA 73.58, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(/C=C/c4cc(OC)c(OC)c(OC)c4)n3)cc1)CC2
InChIKey: ZYZUNWKAIFRUMV-DHZHZOJOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.65, ALogP 4.48, HBA 10, HBD 0, PSA 92.99, QED 0.26
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(O)c3)c2cc1OCCOC
InChIKey: WHLLAICDPBZWRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 385.42, ALogP 3.13, HBA 8, HBD 2, PSA 94.96, QED 0.51
Compound (SMILES): COc1cccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(CCCCC#N)C3=O)c1
InChIKey: YSNGJDCNFDZRFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 484.57, ALogP 4.65, HBA 7, HBD 0, PSA 105.93, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)ccc12
InChIKey: ZRIHXCXHNUJXDW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 455.47, ALogP 4.82, HBA 8, HBD 1, PSA 99.61, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: MUYCIIDDRAFFHB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate by spectrophotometer analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 312.37, ALogP 2.36, HBA 4, HBD 1, PSA 53.01, QED 0.95
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc(C(N)=O)c1n2
InChIKey: BRLAZEXNSOLGPZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.37, ALogP 0.82, HBA 7, HBD 2, PSA 119.13, QED 0.67
Compound (SMILES): CCC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC[C@@H](O)C[C@@H](O)[C@@H](CC(C)C)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: AKJZMDKLVDIHGA-IUNPUCBWSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 480.69, ALogP 5.35, HBA 6, HBD 5, PSA 118.22, QED 0.22
Compound (SMILES): COc1cc(/C=C/C(=O)OC2CCC(C)(C)c3ccc4c(c32)C(=O)C(=O)c2c(C)coc2-4)cc(OC)c1OC
InChIKey: DHEWMMAATHANTO-JXMROGBWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.57, ALogP 6.03, HBA 8, HBD 0, PSA 101.27, QED 0.22
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(Cn3cnc4c(N)ncnc43)nn2)cc1
InChIKey: JJLXPCAQYYLAIH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 406.45, ALogP 1.86, HBA 10, HBD 1, PSA 126.63, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC(N(C)Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1
InChIKey: DYROKBWIUGQINH-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 478.6, ALogP 3.74, HBA 7, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCn2[se]c3ccccc3c2=O)c1C
InChIKey: SCSQTWBQGQAIGY-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 464.43
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)cn1
InChIKey: CCKXWDFTFYQXIW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OC3CCCC3)OC(C)(C)C4)n2)cn1
InChIKey: SDOXCPQBPLVBJD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 433.51, ALogP 4.16, HBA 7, HBD 1, PSA 91.16, QED 0.65
Compound (SMILES): COc1c(F)cc([C@@H]2C3=C(O[C@H]2C(=O)c2ccccc2)C(=O)c2ccccc2C3=O)cc1F
InChIKey: WBMGTVVPQDIEKJ-KBMIEXCESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin)
Measurement: Ki = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 446.41, ALogP 4.67, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C#CCC#N)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RZJYQJCFENQUAI-QXNWPYRLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.59, ALogP 5.62, HBA 4, HBD 1, PSA 86.09, QED 0.34
Compound (SMILES): CC#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: DFVGZQDJMLDBKD-IHOKFDBFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 473.58, ALogP 5.72, HBA 3, HBD 1, PSA 62.3, QED 0.35
Compound (SMILES): N=C(N)c1ccc2cc(OC(=O)c3cc4cc(CCl)ccc4oc3=O)ccc2c1
InChIKey: KMGOUJWXBMXPGK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.83, ALogP 4.19, HBA 5, HBD 2, PSA 106.38, QED 0.13
Compound (SMILES): CCn1c(C(=O)NCCCNC(=O)n2cc(F)c(=O)[nH]c2=O)cc2ccccc21
InChIKey: SNJXBRHNYDZGKX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.4, ALogP 1.03, HBA 6, HBD 3, PSA 117.99, QED 0.53
Compound (SMILES): Cc1ncc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)s1
InChIKey: ZRXMMRXSNDQWGP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.48, ALogP 5.42, HBA 7, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(F)(F)CN1C(=O)C1CCC(F)(F)CC1
InChIKey: QOLKOUDNYUMULW-FGZHOGPDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 562.56, ALogP 3.06, HBA 5, HBD 2, PSA 108.47, QED 0.36
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC1CC1
InChIKey: BNAZKGZJDPDZNN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 561.66, ALogP 5.62, HBA 9, HBD 1, PSA 125.42, QED 0.26
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: QALRHJSNEXYSSK-NQWXTVAOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 527.43, ALogP 2.68, HBA 8, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): CC1CN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)Cc2nnc(-c3ccccn3)n21
InChIKey: MSDVWFUQWNJZFT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 486.51, ALogP 3.37, HBA 7, HBD 1, PSA 116.23, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)/C=C/c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PZEOQEAZVLCUJM-DTQAZKPQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 470.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 489.64, ALogP 4.09, HBA 4, HBD 1, PSA 83.71, QED 0.48
Compound (SMILES): Cc1nnc2c(Oc3ccc(NC(=O)C4=C(C(F)(F)F)C(c5ccc(Cl)cc5)C=C4)cc3F)nccn12
InChIKey: WAFYAKDYLFVBEZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.88, ALogP 6.17, HBA 6, HBD 1, PSA 81.41, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)c2nn(Cc3c[nH]cn3)c3c2CN(C(=O)c2ccc[nH]2)CC3)c1
InChIKey: PYCSPHYSYJHUKG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli BL21 (DE3) cells in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.48, ALogP 2.74, HBA 5, HBD 3, PSA 111.7, QED 0.45
Compound (SMILES): COc1cc2nc3c(C)c(C)ccc3c(Nc3ccc(N(C)C)cc3)c2cc1OC
InChIKey: QMEZSEWOEUNHTL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 401.51, ALogP 5.83, HBA 5, HBD 1, PSA 46.62, QED 0.43