lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H]3[C@H](c4ccccc4)c4c(O)c(C=O)c(O)c(C=O)c4O[C@]3(C)C=C12
InChIKey: RCSMPFXEZVVWFM-JKKCFMHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 490.6, ALogP 5.39, HBA 6, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): CCOc1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIKey: IFLISYPDFOMNGZ-PHZGNYQRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.46, ALogP 4.41, HBA 5, HBD 0, PSA 59.73, QED 0.6
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2ccc(F)c(F)c2)=NN1C1CCN(c2ncnc3ccsc23)CC1
InChIKey: AMTYJRVSCJZKRX-ZWKOTPCHSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 479.56, ALogP 4.77, HBA 6, HBD 0, PSA 61.69, QED 0.51
Compound (SMILES): O=C(/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCc1ccccn1
InChIKey: SIBJLFSYPWVRCQ-MDZDMXLPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 354.41, ALogP 3.95, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JMKUYEUELMQPJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.39, ALogP 1.54, HBA 7, HBD 1, PSA 97.73, QED 0.76
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCN(C)CC4)nc13)C(=O)N2C
InChIKey: OCFSAAGNZRGIDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.55, ALogP 2.39, HBA 7, HBD 1, PSA 95.08, QED 0.62
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
InChIKey: PZLKLBWAPZFZMJ-ZDSJDMMZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1699.77
Compound (SMILES): Cc1cccc(C[C@H]2O[C@]3(C)O[C@@]24[C@@H]([C@@H](O)[C@H](O)C4(C)C)[C@H]3C)c1
InChIKey: NDPVYKDORPXALK-BJKYDIMVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 30 mins followed by substrate addition for 45 mins and measured at 5 mins interval for 30 mins
Measurement: IC50 = 32240 nM (pChEMBL 4.489999771118164)
Descriptors: MW 332.44, ALogP 2.44, HBA 4, HBD 2, PSA 58.92, QED 0.87
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4sc(C)nc4C)nn3C)c2c1
InChIKey: ZZKGUYYWXGOKCA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.42, ALogP 3.27, HBA 8, HBD 0, PSA 74.95, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: HARFYYMEMIZMIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 600.52, ALogP 6.55, HBA 8, HBD 2, PSA 113.06, QED 0.24
Compound (SMILES): Oc1ccc(-c2cn(C3CN4CCC3CC4)nn2)cc1
InChIKey: ZRCMYKLGYHVJGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-(+/-)-epibatidine from human recombinant alpha4beta2 nAChR expressed in HEKtsA201 cells after 1 hr by CNiFERs binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 1.92, HBA 5, HBD 1, PSA 54.18, QED 0.91
Compound (SMILES): CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(OC)C1=O)OC(C)=O
InChIKey: JIUGZSYPFREDLG-HXUWFJFHSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 378.51, ALogP 4.84, HBA 5, HBD 0, PSA 69.67, QED 0.25
Compound (SMILES): O=C(Nc1ccccc1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: VMCCGRKQGHMWMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activation of human ERG
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 3.65, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)c1nc2ccccc2s1
InChIKey: ZREJEBPYQZZTQU-QJQMAANRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 530.69, ALogP 4.16, HBA 7, HBD 2, PSA 117.7, QED 0.5
Compound (SMILES): CC1(C)OB(C2=CCCC2)OC1(C)C
InChIKey: JFTZVYKESKQING-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 194.08
Compound (SMILES): O=C(Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1
InChIKey: YKMHMATZTMIDNU-UTKZUKDTSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 458.38, ALogP 1.88, HBA 11, HBD 8, PSA 197.37, QED 0.16
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(OC(F)(F)F)c1
InChIKey: GRFWYONCKHIYDB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.37, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(C(=O)Nc3ccccc3)cc2)CC1
InChIKey: YVCYIVVLAIUXAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.55, ALogP 3.81, HBA 6, HBD 3, PSA 113.24, QED 0.47
Compound (SMILES): O=C(c1cc2c(Cl)cccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: XDJJCVLGIOECKZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): Cc1nc(N)[nH]c1-c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.Cl
InChIKey: VRTKOMCRNWJWCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 3.16, HBA 5, HBD 2, PSA 93.77, QED 0.59
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1cccc(OC(F)(F)F)c1
InChIKey: KFZLUWKRJQQXEI-LSFURLLWSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.76, ALogP 4.08, HBA 4, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ccc(C#N)cn4)C3)cc2c1C
InChIKey: HXKSNTRJQZPLQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 358.41, ALogP 2.13, HBA 6, HBD 1, PSA 94.8, QED 0.77
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc(C(N)=O)c3Cl)c(F)c1)c(C)n2C
InChIKey: GTNQXYYLVKTQSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.94, ALogP 4.74, HBA 6, HBD 2, PSA 116.31, QED 0.39
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc5ccccc5n4)CC3)n[nH]c2N1
InChIKey: VPAYUEPNTGNAHG-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 431.42, ALogP 3.43, HBA 5, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): COc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1F
InChIKey: BMPTWPVJXUFUHA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.41, ALogP 5.93, HBA 4, HBD 1, PSA 39.08, QED 0.53
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: WPMIJNLOGULSRQ-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.4, ALogP 0.99, HBA 10, HBD 1, PSA 115.41, QED 0.76
Compound (SMILES): CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: COYGYHFILXAMSQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of WDR5 (unknown origin) assessed as inhibition constant in presence of 5-{[(5S)-5-(6-{6-[(2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamidopropanamido]pentanamido]-3-hydroxybutanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]pentanamido]hexanamido]-3-hydroxypropanamido]hexanamido}hexanamido)-5-carbamoylpentyl]carbamoyl}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 514.79, ALogP 3.62, HBA 6, HBD 4, PSA 139.52, QED 0.45
Compound (SMILES): Cl.Cl.Cn1cnc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)c1
InChIKey: QNLUZPQKVJLXSR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.53, ALogP 1.84, HBA 8, HBD 1, PSA 112.12, QED 0.69
Compound (SMILES): CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(C)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
InChIKey: IMGTYEJTVRXGLW-LRESJZTJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of human recombinant MLL1 using [3H]S-adenosyl-methionine as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.32
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C3CCN(C)CC3)C4)n[nH]c2c1
InChIKey: YEGFDJOAFMPJSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Biochemical JAK and Off-Target Kinase Assays: A panel of four LanthaScreen JAK biochemical assays (JAKL 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01% Brij-35, 10 mM MgCl2, and 1 mM EGTA). Recombinant GST-tagged JAK enzymes and a GFP-tagged STAT1 peptide substrate were obtained from Life Technologies. Serially diluted compounds were pre-incubated with each of the four JAK enzymes and the substrate in white 384-well microplates (Corning) at ambient temperature for 1 h. ATP was subsequently added to initiate the kinase reactions in 10 μL total volume, with 1% DMSO. The final enzyme concentrations for JAKL 2, 3 and Tyk2 are 4.2 nM, 0.1 nM, 1 nM, and 0.25 nM respectively; the corresponding Km ATP concentrations used are 25 μM, 3 μM, 1.6 μM, and 10 μM; while the substrate concentration is 200 nM for all four assays. Kinase reactions were allowed to proceed for 1 hour at ambient temperature before a 10 μL preparation of EDTA (10 mM final concentration) and Tb-anti-pSTAT1 (pTyr701) antibody (Life Technologies, 2 nM final concentration) in TR-FRET dilution buffer (Life Technologies) was added. The plates were allowed to incubate at ambient temperature for 1 h before being read on the EnVision reader (Perkin Elmer). Emission ratio signals (520 nm/495 nm) were recorded and utilized to calculate the percent inhibition values based on DMSO and background controls.
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 474.58, ALogP 4.48, HBA 5, HBD 3, PSA 84.07, QED 0.41
Compound (SMILES): COc1ccccc1Oc1ccc(CNC(=O)[C@H](C)N)cc1.Cl
InChIKey: WFMFJQVDYBWLAY-YDALLXLXSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.36, ALogP 2.45, HBA 4, HBD 2, PSA 73.58, QED 0.86
Compound (SMILES): CCCCN(c1nc2cc(NC(=O)N(C)C)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: FTMPMNFUCSDIJH-LJQANCHMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 524.63, ALogP 6.14, HBA 7, HBD 2, PSA 116.07, QED 0.24
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN(C)C)c(C(F)(F)F)c3)C2)n1
InChIKey: HLYPPFBNIVWVEQ-HNNXBMFYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.47, ALogP 3, HBA 6, HBD 3, PSA 85.42, QED 0.64
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: YLSUKUGSDAMIIZ-OPZSDVTISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1626.89
Compound (SMILES): CN1CCC(Oc2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1
InChIKey: RKXKRGYQCAZNES-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.5, ALogP 3.16, HBA 6, HBD 1, PSA 100.29, QED 0.59
Compound (SMILES): CCN(CC)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Cl)cc12
InChIKey: UJLKKXFXFLBALR-UXBLZVDNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.9, ALogP 5.49, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): CC(O)(C#Cc1cc(-n2ccc3cnc(N)nc32)c(F)cn1)c1nccs1
InChIKey: OSRZABUVULBINL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 380.41, ALogP 2.25, HBA 8, HBD 2, PSA 102.74, QED 0.52
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MELMLAHGMHGBKE-ORYMTKCHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 750.95, ALogP 1.26, HBA 7, HBD 10, PSA 248.53, QED 0.04
Compound (SMILES): CCC(O)CNc1cc2c3c(cccc3c1)NC2=O
InChIKey: WHZQETUJAWDHKP-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C) as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins MS-based analysis
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 256.3, ALogP 2.59, HBA 3, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)CCC2(C)C)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIKey: TVHONDKMUTWBRP-AWEZNQCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) catalytic activity using alpha-KG as substrate assessed as decrease in D-2-HG production after 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.91, ALogP 4.39, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DIAYBVPFVDDLAR-OPLKWZCNSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to Fc-labeled human PDL1 expressed in Escherichia coli by SPR spectroscopy
Measurement: Kd = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1460.67
Compound (SMILES): CNCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: QMSMGCYOGMHVLD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.31, ALogP -0.26, HBA 7, HBD 1, PSA 108.37, QED 0.58
Compound (SMILES): Cc1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)no1
InChIKey: MOWAKEXNVMZTDR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.42, ALogP 3.83, HBA 7, HBD 1, PSA 104.28, QED 0.64
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N2CCc3c(cccc3OC)C2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: BOAPOFHCSRPKBE-FPOVZHCZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells measured after 90 mins by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.56, ALogP 1.55, HBA 6, HBD 2, PSA 97.13, QED 0.69
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)c(F)c2)C1
InChIKey: MGBGNRGIGOLJIE-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 326.33, ALogP 1.64, HBA 6, HBD 2, PSA 93.94, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccccc1
InChIKey: IZZPHOXBZKZTCS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.44, ALogP 4.62, HBA 4, HBD 2, PSA 67.16, QED 0.51
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(I)c4c(Nc5ccccc5)ncnc43)C[C@@H]12
InChIKey: AMOJSRYPEDUPSR-DBFNJNRKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase assessed as effect on reduced nicotinamide-adenine dinculeotide appearance using inosine as substrate in presence of NAD, ATP incubated for 4 hrs by IMPDH based coupled enzymatic assay based non-isotopic method
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 478.29, ALogP 1.84, HBA 7, HBD 4, PSA 103.43, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1ccccc1Nc1cc(=O)n(O)c(=O)n1C
InChIKey: SEYHDOVNSAVBQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 328.33, ALogP 1.8, HBA 8, HBD 2, PSA 102.29, QED 0.71
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(-c2ccccc2)cc1)c1cccc2cnccc12
InChIKey: WRIJPGWUKMIRSG-AATRIKPKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.57, ALogP 4.48, HBA 4, HBD 2, PSA 71.09, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIKey: DQAANNFMBDRCGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 303.79, ALogP 3.87, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: CFWJBWJANRSPRG-JWEVGGDFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.142 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3636.12
Compound (SMILES): CCOP(=O)(CC)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: JMUQGCMUIAFBTI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.25, ALogP 3.47, HBA 8, HBD 4, PSA 133.9, QED 0.1
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](C)O)cc1
InChIKey: NNSKRYOPSCFRHX-PHMAWBAJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.109 nM (pChEMBL 9.960000038146973)
Descriptors: MW 576.71, ALogP 2.85, HBA 8, HBD 3, PSA 134.63, QED 0.35
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
InChIKey: OTQHFPJXKACHHP-UONOGXRCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 219.33, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CNC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C
InChIKey: LOABXPLSTCHUFC-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.32, ALogP 1.33, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1nc2ccccc2[nH]1
InChIKey: TYERLHMMORRFIS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human A375 cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 381.44, ALogP 3.89, HBA 4, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(=O)N(C)C)C[C@H]43)c2)cn1
InChIKey: PENUXFUKWLPNBH-FNVCAUGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 500.53, ALogP 2.14, HBA 8, HBD 2, PSA 122.8, QED 0.58
Compound (SMILES): COC(=O)c1cccc(/C=C/C(=O)c2ccc(CO)c(Br)c2)c1
InChIKey: LFVVIVJGWWBLKR-VMPITWQZSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.22, ALogP 3.62, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CCN(CC)CCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN(CC)CC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: DSUDUVVINJTTMS-WVTOUMAVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 979.33, ALogP 10.11, HBA 10, HBD 2, PSA 131.08, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)s1
InChIKey: KKMATUUIWQOTNQ-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.47, ALogP 1.5, HBA 7, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): O=C(O)/C=C/c1ccc(/C(=C(\c2ccc(F)cc2Cl)C2CCC2)c2ccc3scnc3c2)cc1
InChIKey: HSUJZZMWGAVUFT-GWYNGDBJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490, ALogP 7.95, HBA 3, HBD 1, PSA 50.19, QED 0.22
Compound (SMILES): CCCCOc1ccc2nnc(Sc3ccc4nc(NC(=O)NCCN5CCOCC5)sc4c3)n2n1
InChIKey: AEWJOWIIKLRRCS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.66, ALogP 3.52, HBA 11, HBD 2, PSA 118.8, QED 0.3
Compound (SMILES): C[C@@](C[C@H]1CC(c2ccc(Br)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIKey: WNFNXHZRQVQPET-BXUZGUMPSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 405.27, ALogP 1.64, HBA 6, HBD 2, PSA 105.06, QED 0.57
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1.Cl.Cl
InChIKey: AYCXSBPYUFARSN-XLLSWMRESA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.6, ALogP 5.48, HBA 3, HBD 1, PSA 26.71, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XCANMBALJCPONB-GDUQHNAJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1691.89
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)NCc2ccncn2)n1
InChIKey: QBYCPELIAINIHL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 4381 nM (pChEMBL 5.360000133514404)
Descriptors: MW 483.54, ALogP 2.67, HBA 9, HBD 3, PSA 139.61, QED 0.33
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c2ccccc12
InChIKey: GPBOUZKGKZUBFL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.84, ALogP 4.14, HBA 3, HBD 2, PSA 79.03, QED 0.52
Compound (SMILES): Cc1c(N2CCN(CCCc3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: RRWOLNYKWAOYTI-PMERELPUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 573.69, ALogP 4.1, HBA 7, HBD 1, PSA 76.5, QED 0.31
Compound (SMILES): CC(C)(C(=O)O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: GURWALQNMNHOKX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.83, ALogP 3.82, HBA 4, HBD 1, PSA 67.49, QED 0.77
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccccc3)c(O)cc2Br)C1=O
InChIKey: GHPXBLXQBQLGOK-PXNMLYILSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 420.28, ALogP 4.4, HBA 5, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3)cc1
InChIKey: UXWDURIRVBWEEN-JUNIVEESSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1647.86
Compound (SMILES): c1ccc2c3c([nH]c2c1)CCCNC3
InChIKey: RMXBKBFEKGCARG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 186.26, ALogP 2.2, HBA 1, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: ZJURWLSJUIYUGI-SJEIDVEUSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 761.84, ALogP 3.04, HBA 13, HBD 5, PSA 282.95, QED 0.04
Compound (SMILES): CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5cc(F)c(O)c(F)c5)ccc34)cc2)CC1
InChIKey: MJNYFHGJVQTXIX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using peptide substrate measured after 1 hr by LanthaScreen assay
Measurement: IC50 = 648.59 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.51, ALogP 4.81, HBA 5, HBD 2, PSA 68.28, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: MANYOOSEQMUKFO-NHWMPMGMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ expressed in rat Chem5 cells co-expressing Galpha15 by Calcium 6-QF dye based fluorescence assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2759.1
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCCCCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WFKQAGSQUFZQTH-FNQPWOPOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 801.17, ALogP 10.84, HBA 5, HBD 3, PSA 121.8, QED 0.09
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3O)c(=O)c2=O)[C@H]2CCCS2)o1
InChIKey: QIHOMUGJKVYCCP-QUCCMNQESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 546.67, ALogP 2.62, HBA 10, HBD 3, PSA 132.19, QED 0.29
Compound (SMILES): Cn1cc(-c2c(F)cc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1
InChIKey: ZTXZOAKQKYPPBN-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.33, ALogP 1.65, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: AZLRJKLRBHULPS-KUMIWLGSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1660.92
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(N(C)C)n4n3)CC2)cc1
InChIKey: NJGFHJMGHXTUIS-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.63, ALogP 2.12, HBA 9, HBD 0, PSA 82.34, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1C=CC(O)=CC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: YNSZVXWEMUXPOP-NSFSUHIBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 3094.84
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: AWLMDPVWHRKPQG-SZAXSNNXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 28.02 nM (pChEMBL 7.550000190734863)
Descriptors: MW 2428.83
Compound (SMILES): Fc1cccc(-c2cc(F)ccc2OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: UHDWCHDGCQFNSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in HEK293 cells membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.5, ALogP 6.51, HBA 2, HBD 1, PSA 28.26, QED 0.36
Compound (SMILES): N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: QXUNOHVYSRGFPU-LCYFTJDESA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 298.26, ALogP 1.75, HBA 7, HBD 3, PSA 146.3, QED 0.34
Compound (SMILES): Nc1ccc2cc(OCC3CCCCC3)ccc2n1
InChIKey: HJWPHNKZCAJHIA-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 256.35, ALogP 3.78, HBA 3, HBD 1, PSA 48.14, QED 0.91
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)NC2=O)c1ccc(F)cc1
InChIKey: OCOFKRDDYHXLRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.3, ALogP 1.51, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): C#Cc1ccc2c(=O)cc(CN)oc2c1.Cl
InChIKey: IRBWPRCYUGEKGC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 199.21, ALogP 1.23, HBA 3, HBD 1, PSA 56.23, QED 0.7
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN)C(C)(C)CC(O)C1
InChIKey: IKMTXTSXHREALO-DAWLFQHYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 301.47, ALogP 4.45, HBA 2, HBD 2, PSA 46.25, QED 0.74
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCC)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: GMBMUFGIUVGLJM-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 501.58, ALogP 3.75, HBA 7, HBD 3, PSA 138.18, QED 0.08