lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccc(Cl)c(Cl)c3)cn2)c1
InChIKey: GWNKLWBOCYLZEB-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 365.18, ALogP 3.25, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cn(C)nc2C)CC1
InChIKey: ORKIFPALZJFFDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 374.47, ALogP 1.65, HBA 7, HBD 0, PSA 85.39, QED 0.7
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccn[nH]2)c1
InChIKey: LNQQKICDVHLWAQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.36, ALogP 1.81, HBA 4, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): COc1cnccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(C)=O)c[nH]3)s2)C2CC2)cn1
InChIKey: FHTCHCUICJOIGJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.52, ALogP 3.33, HBA 9, HBD 2, PSA 132.02, QED 0.38
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cccc(Br)c1)C(=O)NCCc1ccccc1
InChIKey: NJUFLVUXVBJOFP-XMHGGMMESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.38, ALogP 3.52, HBA 4, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1
InChIKey: SANTZUMQHHSQMN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.69, ALogP 4.88, HBA 5, HBD 3, PSA 103.53, QED 0.44
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](c2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)CC1
InChIKey: USDBEZRARXRGGK-WKILWMFISA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ccncc2[nH]1
InChIKey: FGTPUWMSONSYAL-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): CC(C)c1ncc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1F
InChIKey: KVGVKTZXYYUWKQ-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.42, ALogP 1.9, HBA 6, HBD 0, PSA 86.01, QED 0.82
Compound (SMILES): Cc1nnc2c(NCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: CAHRQBZPFJZDAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 342.4, ALogP 2.52, HBA 7, HBD 2, PSA 93.44, QED 0.71
Compound (SMILES): O=C(NCC(O)C(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: UDYITBDCOOAELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 449.43, ALogP 4.75, HBA 4, HBD 3, PSA 78.01, QED 0.38
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: CEPCYMJLYDJKKT-NZKCHFSQSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 707.95, ALogP 7.9, HBA 7, HBD 4, PSA 143.06, QED 0.15
Compound (SMILES): COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)CF)C3)cn2)cc1F
InChIKey: TWNVJXDHBHDUMQ-PXDATVDWSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin) by AlphaLISA assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.54, ALogP 2.43, HBA 10, HBD 3, PSA 141.23, QED 0.33
Compound (SMILES): Cc1ccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(Cl)c1
InChIKey: YEFIVYLDFFEZKL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant FFA1 stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 400.83, ALogP 5.5, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): COc1ccc2sc(-c3cc(C)cc4nc(OC(F)F)cnc34)nc2c1
InChIKey: ZCAFOPWIKZXGPR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 373.38, ALogP 4.82, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5ccccc5F)[C@H]3O4)ccnc2N1
InChIKey: KGUYRZDURTZEOU-FKBYEOEOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 446.44, ALogP 3.95, HBA 5, HBD 3, PSA 101.58, QED 0.56
Compound (SMILES): O=C(CN1C(=O)CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21)N1CCOCC1
InChIKey: HUVKLXPOLOFCNM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 533.59, ALogP 3.07, HBA 8, HBD 0, PSA 105.82, QED 0.34
Compound (SMILES): COc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
InChIKey: YBNQRDJFYLHMJK-IZZDOVSWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 612.11, ALogP 7.48, HBA 7, HBD 2, PSA 88.61, QED 0.15
Compound (SMILES): COc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C2=O)c2c(cc(C(=O)O)n2C)c1OC
InChIKey: NNHOANIWLCWLAH-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki < 0.075 nM (pChEMBL 10.125)
Descriptors: MW 770.71, ALogP 9.08, HBA 9, HBD 1, PSA 120.94, QED 0.14
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccc2cc(O)ccc2c1
InChIKey: OATKROBXGHLTDE-ZVZYQTTQSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from rat GluK2
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 382.38, ALogP 1.49, HBA 7, HBD 4, PSA 137.57, QED 0.52
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3cccc(Br)c3)cc2)Oc2cc(O)ccc21
InChIKey: UWSUTSHFSVZFBE-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.26, ALogP 5.35, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)cc2)[nH]1
InChIKey: QKULXLJZXFVLQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 279.3, ALogP 3.54, HBA 3, HBD 2, PSA 62.32, QED 0.77
Compound (SMILES): O=C1NCCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: SQKDZMAKXLSYDH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 406.45, ALogP 3.22, HBA 6, HBD 1, PSA 85.07, QED 0.5
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(-n3cc(F)cn3)c2c1
InChIKey: UASFFCSYYMYMJG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 355.35, ALogP 3.65, HBA 5, HBD 2, PSA 67.76, QED 0.57
Compound (SMILES): Cc1cc(C(F)(F)F)cc(CC(=O)N(CC#Cc2ccc(N)nn2)c2ccc(F)cc2)n1
InChIKey: CHOSDXSKTKVDOB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 443.4, ALogP 3.55, HBA 5, HBD 1, PSA 85, QED 0.49
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CC(=O)C3=CC(=O)OC3)[C@@H]12
InChIKey: KLWARXRPLNVYSQ-GLTAQTHJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.61, ALogP 3.01, HBA 10, HBD 0, PSA 134.8, QED 0.19
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: ZAGKOOCPARJINO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 437.59, ALogP 3.73, HBA 7, HBD 1, PSA 73.65, QED 0.6
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: MBUONUPUCSDIFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.59, ALogP 3.41, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1
InChIKey: WKDXLOVRIVCWST-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 493.46, ALogP 2.78, HBA 6, HBD 3, PSA 113.48, QED 0.42
Compound (SMILES): CCCn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)ccc21
InChIKey: OFRWVNYSAQETOJ-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.6, ALogP 5.74, HBA 6, HBD 2, PSA 93.32, QED 0.27
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C(=O)C6CCOCC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: CDZMPQAWNDDTAJ-NDEPHWFRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 145.45 nM (pChEMBL 6.840000152587891)
Descriptors: MW 642.73, ALogP 5.63, HBA 9, HBD 1, PSA 116.01, QED 0.21
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIKey: OIXBVTLTVSJKSE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 805.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.49, ALogP 3.37, HBA 9, HBD 0, PSA 100.61, QED 0.39
Compound (SMILES): COC(=O)N/N=C/c1coc2ccc(OC)cc2c1=O
InChIKey: USUXTOMOJXDWFB-MKMNVTDBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.25, ALogP 1.49, HBA 6, HBD 1, PSA 90.13, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: GWIJBBSJBXIPGI-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 601.68, ALogP 4.72, HBA 8, HBD 1, PSA 110.02, QED 0.28
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: IUGUXHAVRSIWCO-PDGQHHTCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.47, ALogP -0.11, HBA 6, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): CO[C@@]1(C)[C@H](OC(C)=O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: AFNWFGPOONIADC-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.39, ALogP 2.12, HBA 8, HBD 1, PSA 108.36, QED 0.77
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCC(=O)Nc4ccc(N5Cc6ccc(O)cc6OC5=O)cc4)c3C2=O)C(=O)N1
InChIKey: NQPSGZCAWSOJJH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to MIF in human A549 cells assessed as inhibition constant
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 639.67, ALogP 4.31, HBA 9, HBD 4, PSA 174.45, QED 0.18
Compound (SMILES): COCCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: ZKBZYMHYIPPLJD-SANMLTNESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.62, ALogP 5.42, HBA 5, HBD 1, PSA 52.17, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N1C
InChIKey: UJUZCTJCTJISCS-LSMWYRDUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1428.19
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)CO)CC1
InChIKey: IJKPHBARRLKVIF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 424.54, ALogP 3.62, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCC5CCN(C6COC6)CC5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: RTZOXEHPPMFSAT-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 33.17 nM (pChEMBL 7.480000019073486)
Descriptors: MW 575.71, ALogP 3.79, HBA 9, HBD 1, PSA 102.18, QED 0.39
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc4cccnc4cc3C)CC2)s1
InChIKey: QFOHIRQSSZIYJP-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 404.54, ALogP 4.22, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): CC(c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1)C(F)(F)F
InChIKey: BTVWQHALPXLUBD-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.84, ALogP 3.69, HBA 4, HBD 0, PSA 49.33, QED 0.77
Compound (SMILES): CN1CCC(C(=O)NC2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: DFZFJCROMQNFGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.63, ALogP 2.54, HBA 8, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nc(N)c(C(=O)Nc3c(C)cccc3Cl)s2)cc1F
InChIKey: QXKMTEJNYOXFMK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.87, ALogP 5.13, HBA 5, HBD 3, PSA 80.04, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3csc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: WWDDDOSRSGQRNL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 502.64, ALogP 5.23, HBA 8, HBD 2, PSA 82.62, QED 0.29
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HFSWCDQEXDDLQY-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 545.73, ALogP 5.24, HBA 6, HBD 4, PSA 118.37, QED 0.19
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cccc(Br)c1)C(=O)NC1CCCC1
InChIKey: KOKDEKYQSVGWDL-RVDMUPIBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.35, ALogP 3.22, HBA 4, HBD 1, PSA 87.03, QED 0.68
Compound (SMILES): O=C1NN=C(/N=C/c2ccc(Cl)cc2)C1c1ccc(Cl)nn1
InChIKey: ICDSJXFGHZUWFH-REZTVBANSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 334.17, ALogP 2.43, HBA 5, HBD 1, PSA 79.6, QED 0.86
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: YTBFFDIRVSEDTJ-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.54, ALogP 2.85, HBA 10, HBD 2, PSA 165.02, QED 0.17
Compound (SMILES): Cc1ccccc1CO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C
InChIKey: LKIYKBVQRQNBOW-ZRGXRNHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current measured at holding potential of -80 mV by whole cell patch clamp analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 3.42, HBA 10, HBD 2, PSA 143.48, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)cnc1C
InChIKey: HPDKWYHFUOIJDJ-GOSISDBHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc(F)nc4)C(=C)[C@@H]3C[C@H]12
InChIKey: JQHFOEPGNLRJCN-GSZDEIQRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.41, ALogP 3.61, HBA 5, HBD 0, PSA 65.49, QED 0.34
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc(Cl)c1Cl
InChIKey: PQRLXCLUJAOULG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: LVYWRPFTLAPKGB-VSIFMREISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 311.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.4, ALogP 1.8, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)c1
InChIKey: NYZHHTCZMOIGEO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 423.48, ALogP 5.65, HBA 4, HBD 5, PSA 110.52, QED 0.25
Compound (SMILES): COc1ccc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: LDFJMIOFGJESIT-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 742.7, ALogP 9.01, HBA 8, HBD 1, PSA 103.75, QED 0.15
Compound (SMILES): CC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2ccc(=O)oc12
InChIKey: PYSJJLQLLAFEQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7526 nM (pChEMBL 5.119999885559082)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3nccnc3OCC3CC3)c2o1
InChIKey: ZKZGKDZLEYPONV-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.58, ALogP 1.84, HBA 9, HBD 0, PSA 110.77, QED 0.5
Compound (SMILES): COc1cc(/C=N/C2=NNC(=O)C2c2ccc(Cl)nn2)cc(OC)c1OC
InChIKey: VQLLFMFUJZSRNU-UFWORHAWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 14380 nM (pChEMBL 4.840000152587891)
Descriptors: MW 389.8, ALogP 1.8, HBA 8, HBD 1, PSA 107.29, QED 0.78
Compound (SMILES): CC(C)c1c(OCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIKey: PYNFWOVQEKLJGR-LITSAYRRSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of recombinant human PIP5K1alpha expressed in Escherichia coli BL21 (DE3) using phosphatidylinositol-4-phosphate as substrate preincubated for 10 mins followed by substrate and ATP addition and further incubated under dark condition with constant shaking for 30 mins by capillary electrophoresis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.63, ALogP 6.91, HBA 6, HBD 0, PSA 83.08, QED 0.28
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: UDUSXNXRYOAZDW-IHPCNDPISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 512.51, ALogP 2.84, HBA 7, HBD 2, PSA 142.2, QED 0.35
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ncc(C(F)(F)F)cn3)CC2)s1
InChIKey: VUBSUHOSYGKROL-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 23.61 nM (pChEMBL 7.630000114440918)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN1C(=O)C[n+]2ccccc2C1C(=O)Nc1ccccc1
InChIKey: UIFQCKYPHDRTAU-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.32, ALogP 1.13, HBA 2, HBD 1, PSA 53.29, QED 0.84
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: VKNBIWQNNFTMHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 504.64, ALogP 4.88, HBA 5, HBD 2, PSA 83.85, QED 0.3
Compound (SMILES): CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CC[C@@]12C(=O)Nc1cncc(Cl)c1
InChIKey: FXTOIXOMBUVTTG-JOCHJYFZSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of Plasmodium falciparum 3D7 ATP4 assessed as reduction in Na+- ATPase activity incubated for 10 mins in presence of ATP
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 468.88, ALogP 2.82, HBA 6, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)o2)c1
InChIKey: REDOFDZLZNRJHU-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.62, ALogP 5.13, HBA 5, HBD 3, PSA 75.53, QED 0.4
Compound (SMILES): O=C(/C=C/CN1CCCC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: GTVAUPIBHVDGDF-FNORWQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 541.06, ALogP 5.54, HBA 7, HBD 1, PSA 83.48, QED 0.29
Compound (SMILES): CN(Cc1cccc2cn[nH]c12)C(=O)c1ccc(-c2cccc(F)c2)c(OC2COC2)c1
InChIKey: FMNBHEAHDDFECK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 431.47, ALogP 4.42, HBA 4, HBD 1, PSA 67.45, QED 0.49
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4ccccc4n3)CC2)s1
InChIKey: JTFRPPPJKJBILB-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 10.27 nM (pChEMBL 7.989999771118164)
Descriptors: MW 390.51, ALogP 3.91, HBA 5, HBD 1, PSA 58.12, QED 0.69
Compound (SMILES): Cl.O=C(c1cc[nH]c1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GIIIMAQIMPSNDS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 373.5, ALogP 4.37, HBA 2, HBD 1, PSA 39.34, QED 0.7
Compound (SMILES): CCN(CC1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: GPAMPNRZCMBPFV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 598.72, ALogP 6, HBA 6, HBD 1, PSA 124.3, QED 0.15
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cnccn3)cc1-2)C(N)=O
InChIKey: LAEKZSUHSJYJNR-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 1, PSA 87.33, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccccc5)coc4c3)cc2)CC1
InChIKey: CAEPODZCEXUPGK-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.47, ALogP 4.91, HBA 4, HBD 0, PSA 32.51, QED 0.51
Compound (SMILES): O=C(Nc1cc(F)c(N(c2cccn3nccc23)C2CCC2)cc1F)c1ccnn(-c2ccc(F)cc2)c1=O
InChIKey: RXTPTGKVNDKEBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 530.51, ALogP 5.24, HBA 7, HBD 1, PSA 84.53, QED 0.32
Compound (SMILES): COc1ccc(-c2cc3cc(-c4csc(C(=O)NCC(F)(F)F)c4)cnc3[nH]2)cc1
InChIKey: GIICXYZZAKNVPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.44, ALogP 5.26, HBA 4, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): Cc1c(C2(CNC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)NC(=O)NC2=O)cnn1C
InChIKey: ZCFMNQMUKYKJQT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.44, ALogP 2.88, HBA 5, HBD 3, PSA 105.12, QED 0.5
Compound (SMILES): NC(=O)Cc1nc2cc(OCc3ccc(Cl)cc3)ccc2[nH]1
InChIKey: GSMQSRLIWPBJTO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 443.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 315.76, ALogP 2.82, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)C1CCN(CCCNC(=O)c2ccc(-c3ccccc3)s2)CC1
InChIKey: HDMQPASPJKECDD-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.61, ALogP 4.16, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cscn1
InChIKey: ADEQUHXOUYZXBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 422.51, ALogP 3.95, HBA 7, HBD 1, PSA 75.8, QED 0.43
Compound (SMILES): COc1cc(-c2nc(C(F)(F)F)cn2C(C)C)ccc1Cn1c(=O)ccc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIKey: GWYPCQRWKKRPJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 591.59, ALogP 5.65, HBA 10, HBD 0, PSA 109.84, QED 0.23
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3ccc(F)cc3)cn4C)ccn2n1
InChIKey: SIBYIKVEECKSJI-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.56, ALogP 5.11, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): CC(C)NCC1Cc2cc(Cl)cc(Cl)c2O1
InChIKey: FCFGRTQYVIIVRZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 260.16, ALogP 3.29, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(Nc4n[nH]c5cc(N6CCOCC6)ccc45)c3c2)c1
InChIKey: YOPPIGLLVXLFON-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.49, ALogP 4.89, HBA 5, HBD 3, PSA 81.86, QED 0.35
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)C1CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: NYKSBLMTESMZJX-XZOOUHEKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 367.47, ALogP 1.82, HBA 5, HBD 1, PSA 85, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(CN3CC(N(C)C)C3)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIKey: BBZQTRIXENSKBK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 17090 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.46, ALogP 4.01, HBA 6, HBD 1, PSA 87.95, QED 0.47
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN)s2)c1
InChIKey: WAXNQPCLAUPHDB-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 420.58, ALogP 4.06, HBA 5, HBD 4, PSA 79.18, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(Br)c1
InChIKey: IXFVUQLRKZBRQR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 419.32, ALogP 4.37, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccccc1/C=C(\C#N)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)C
InChIKey: QHVNMHYWEOHRJG-NBVRZTHBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.49, ALogP 3.13, HBA 4, HBD 1, PSA 93.51, QED 0.48
Compound (SMILES): N#CCCSC/C(=C\c1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIKey: WWJSUWDOZKWOSU-XDJHFCHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 384.93, ALogP 4.73, HBA 3, HBD 1, PSA 52.89, QED 0.5
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-OZLGWIOWSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): O=C(Nc1cc(F)c(Oc2cccn3nccc23)cc1F)c1ccnn(-c2ccc(F)cc2)c1=O
InChIKey: SQIKAPSZBSDYRB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.4, ALogP 4.34, HBA 7, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc([C@]23COC[C@H]2C3)c1
InChIKey: RCDIRDLSBIPQBX-IQGLISFBSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-RAF (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 499.49, ALogP 4.38, HBA 6, HBD 2, PSA 93.57, QED 0.5
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)c(OC)cc1Br.Cl
InChIKey: SETADIWCVMVETO-NGRDVXTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] Ketanserin from 5HT2A receptor (unknown origin) incubated for 0.5 hrs by microbeta2 plate reader assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 326.15, ALogP 1.25, HBA 5, HBD 2, PSA 85.94, QED 0.82
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3F)CCCN4)CC2)s1
InChIKey: NSCKWOHYPAPDSH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 12.16 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.53, ALogP 3.86, HBA 5, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CCc1cnc(Oc2ccc3nc(C(=O)NC4(C)CCS(=O)(=O)CC4)c(C)n3c2)c(OCC(F)(F)F)c1
InChIKey: ZTZFGZFOLLDSKP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using 13C-oleoyl-CoA as substrate by measuring [13C]18-triolein production
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 540.56, ALogP 4.03, HBA 8, HBD 1, PSA 111.89, QED 0.48
Compound (SMILES): Cc1ncc(C[n+]2c([C@H](O)CCCC(=O)O)sc(CCOP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1
InChIKey: WMOBQHPEAJZBCW-CYBMUJFWSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Binding affinity to His-tagged human PP5 TPR domain extracted from Escherichia coli BL21 assessed as dissociation constant by biolayer interferometric analysis
Measurement: Kd = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 540.43, ALogP 0.5, HBA 11, HBD 5, PSA 229.33, QED 0.17
Compound (SMILES): COc1cccc(-c2cnnn2[C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)c1
InChIKey: RSMMKADAAWKINW-WHOFXGATSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 346.34, ALogP 0.64, HBA 7, HBD 3, PSA 126.57, QED 0.7