lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2C)=C1C
InChIKey: YLOTVHJKCNFQFR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.93, ALogP 4.63, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccc(OS(N)(=O)=O)c(F)c3)o2)cc(C)c1O
InChIKey: ZKGWGOCVDHHZDC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]E2 as substrate measured after 20 mins in presence of NAD+ by HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.45, ALogP 3.27, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)c1
InChIKey: FNCNVIQPHOCAGW-GFCCVEGCSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC[C@H]4CC[C@H](O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MHYITYGETZOBDO-DCJVNFDWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP -0.3, HBA 11, HBD 5, PSA 173.57, QED 0.33
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: BXWMNAUZBDLJAC-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.45, ALogP 4.31, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): N[C@H](CO)Cc1nc(-c2ccc(Oc3ccc(-c4cc[nH]n4)cn3)cc2)no1
InChIKey: LKEMGSYWWPQWMM-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by microfluidic Qpatch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.39, ALogP 2.18, HBA 8, HBD 3, PSA 135.97, QED 0.45
Compound (SMILES): Cc1ccc(CCCN2CC3(CC(=O)N(c4ccccc4)C3)C2)cc1
InChIKey: XRKKADYYRPDJSD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Antagonist activity at sigma2 receptor (unknown origin)
Measurement: IC50 = 227.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.46, ALogP 3.67, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1cccc3ccccc13)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: SVWVGWHDUPYUFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) using biotinylated H4 peptide as substrate preincubated for 15 mins followed by SA-Tb and GST-XL665 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 471.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 497.58, ALogP 4.46, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: SPSKTOLBULFCQW-KRWDZBQOSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.49, ALogP 1.91, HBA 7, HBD 5, PSA 180.4, QED 0.24
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: AIOFXERAXQYANK-UWVGGRQHSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK3/Cyclin E preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 293.8, ALogP 2.8, HBA 5, HBD 2, PSA 68.24, QED 0.91
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIKey: QSQLSTWOUFBPKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by FRET assay
Measurement: IC50 = 4735 nM (pChEMBL 5.329999923706055)
Descriptors: MW 483.57, ALogP 4.59, HBA 6, HBD 1, PSA 79.82, QED 0.43
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cc(F)ccc2F)c1C1CC1
InChIKey: FAPXJUPETHRJJI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 416.45, ALogP 4.02, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: HNXQPQLHQMZIIO-CYBMUJFWSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CCOc1cccc2cc(CN(C)CCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: BJMNBNCGYUOWKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.53, ALogP 5.01, HBA 5, HBD 1, PSA 63.94, QED 0.47
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Cl)c[nH]c12
InChIKey: JILIBLGKHJOIJX-CLBAZBJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): CO[C@@H](CNC(=O)[C@H](NC(=O)[C@H](O)[C@H](C)O)[C@H](O)c1cncn1C)[C@H](O)[C@H](O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)(C)O)C(C)(C)O
InChIKey: WVMKFROBDLCDEJ-LINZXDLISA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of Nav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1184.26
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ncco1)c1nnc(C)n1-2
InChIKey: XCLRZZASCPTRLU-KRWDZBQOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 480.98, ALogP 4.49, HBA 8, HBD 1, PSA 98.2, QED 0.45
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: HKUUMUKNJAIXDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 398.9, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccccc1Cl
InChIKey: DPKPKQOCNMAUHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: YSOVTDFGNDCQKR-JTQLQIEISA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.92
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)c2)C[C@@H]1F
InChIKey: WQKOPPHLBQIUAG-RBUKOAKNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCC1CCCCC1
InChIKey: HELGBAFBVFSPJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor overexpressed in CHO-K1 cells assessed as cAMP level incubated for 30 mins by luminescence based assay
Measurement: EC50 = 283.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.53, ALogP 5.34, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: PQWWHNZAZANFOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG fluorescence polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 505.36, ALogP 4.12, HBA 5, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: HAUWDWPKCJZHJU-NRFANRHFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.37
Compound (SMILES): Cl.Cl.NC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-VRVQOZLGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: LLLRTMHIPPFYSX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) expressed in human TF-1 cells assessed as inhibition of D2HG production incubated for 3 days by UHPL HRMS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.4, ALogP 4.97, HBA 7, HBD 3, PSA 86.2, QED 0.44
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: BBDIXZOHZUWSDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 406.48, ALogP 4.62, HBA 5, HBD 2, PSA 76.49, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WLJITGAGZLIWOY-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 22793 nM (pChEMBL 4.639999866485596)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C)ncnc2[nH]1
InChIKey: DVKLXYXMGYYPLI-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 443.53, ALogP 2.68, HBA 7, HBD 3, PSA 126.07, QED 0.53
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: SRSXSDDZUYKSCU-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 441.56, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): Cn1ncc(-c2cc3c(N[C@@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIKey: YUIKWGNWDHJBJA-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP1A2 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP1A2 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.5, ALogP 3.6, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LDPYAKYDXGPUOB-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.59, ALogP 2.84, HBA 8, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): Cc1nn(C)cc1-c1cc2c(N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: VILWAZRPFRUPAE-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.6, ALogP 4.2, HBA 7, HBD 2, PSA 105.56, QED 0.46
Compound (SMILES): COc1ccc([C@H](Cc2nnn[nH]2)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: DMABAHOUGOIDPW-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP1A2 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP1A2 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.37, ALogP 1.19, HBA 7, HBD 3, PSA 134.36, QED 0.47
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: VWSLKHOHFKBICN-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.46, ALogP 3.29, HBA 6, HBD 3, PSA 101.16, QED 0.59
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1
InChIKey: UGVZWXXZWQCKKX-HSZRJFAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP1A2 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP1A2 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 479.61, ALogP 4.47, HBA 7, HBD 3, PSA 112.91, QED 0.36
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)NCC5)C(C)C)ncnc3[nH]2)co1
InChIKey: WONXMAMXGIJVIH-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 480.59, ALogP 3.58, HBA 7, HBD 4, PSA 124.94, QED 0.32
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: RVNCKZBANYMKLC-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.38, ALogP 3.1, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): C[C@H](C(=O)O)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: BBYUVETWVSEHPK-TVQRCGJNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP1A2 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP1A2 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.24, ALogP 2.91, HBA 4, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): COc1ccc([C@@H](Cc2nnn[nH]2)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: DMABAHOUGOIDPW-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 8119 nM (pChEMBL 5.090000152587891)
Descriptors: MW 364.37, ALogP 1.19, HBA 7, HBD 3, PSA 134.36, QED 0.47
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C)ncnc2[nH]1
InChIKey: YEZOZCAEAOEUES-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 442.55, ALogP 2.35, HBA 6, HBD 4, PSA 128.87, QED 0.46
Compound (SMILES): CNC(=O)Cn1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cn1
InChIKey: DSXQJBKPJALISD-HSZRJFAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP1A2 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP1A2 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 507.62, ALogP 3.1, HBA 8, HBD 3, PSA 134.66, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
InChIKey: TVKAXNHJIVHZSG-LJQANCHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP1A2 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP1A2 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.47, ALogP 3.21, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
InChIKey: TVKAXNHJIVHZSG-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP1A2 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP1A2 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.47, ALogP 3.21, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)OCCO2
InChIKey: BBKWJEQCDSISII-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 429.48, ALogP 3.81, HBA 8, HBD 2, PSA 113.67, QED 0.5
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WLJITGAGZLIWOY-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP1A2 is pooled in a ratio such that biotransformation of each probe substrate is specific for the CYP450. Substrates (at their Km) are also pooled within the same solution to create an enzyme-substrate stock and test compound is added. The final solvent concentration is 1% DMSO. After equilibration to 37 C, addition of NADPH initiates substrate biotransformation. The incubation is stopped at 10 min by methanol containing internal standard. The quenched samples are centrifuged to precipitate the protein and the supernatants are analyzed by LC-MS/MS to measure metabolite formation. IC50 of test compounds against CYP1A2 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VEHUOEZZWMFMSY-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.57, ALogP 3.89, HBA 7, HBD 2, PSA 105.56, QED 0.48
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncc(S(C)(=O)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VGGFJUSNTDMCFS-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 525.66, ALogP 3.95, HBA 8, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): CC(C)(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(n1)OCCO2
InChIKey: HNGLMAWBZGZAMH-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action inhibits ADP-Ribose hydrolase activity. Utilizing an enzymatic assay to monitor the conversion of alpha-NAD+ to ADP-Ribose and nicotinamide. ADP-ribose was quantified by LC-MS/MS after precipitation of proteins. This assay is characterized the relative potency of inhibitors as IC50 and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 462.51, ALogP 2.67, HBA 9, HBD 3, PSA 145.86, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LDPYAKYDXGPUOB-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 4478 nM (pChEMBL 5.349999904632568)
Descriptors: MW 493.59, ALogP 2.84, HBA 8, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): CNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: HBSNGOMIXYUKLX-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 427.53, ALogP 2.85, HBA 6, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CNC(=O)c1cccc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)c1
InChIKey: BPNVAIFYCKUWBG-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.63, ALogP 4.51, HBA 6, HBD 3, PSA 116.84, QED 0.36
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(=O)N(C)C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LINFEKYNSQDOEE-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 521.65, ALogP 3.44, HBA 8, HBD 2, PSA 125.87, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RDWPPAYGJQHSBJ-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 447.5, ALogP 2.89, HBA 8, HBD 3, PSA 132.97, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)OCCO2
InChIKey: HRCRAEXBWPFKMH-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action inhibits ADP-Ribose hydrolase activity. Utilizing an enzymatic assay to monitor the conversion of alpha-NAD+ to ADP-Ribose and nicotinamide. ADP-ribose was quantified by LC-MS/MS after precipitation of proteins. This assay is characterized the relative potency of inhibitors as IC50 and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2968 nM (pChEMBL 5.53000020980835)
Descriptors: MW 324.38, ALogP 3.54, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)NC2c3cccc(O)c3CC2C(=O)O)cc1
InChIKey: UCQXDGPOPJQAQB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.45, ALogP 3.76, HBA 4, HBD 5, PSA 127.76, QED 0.42
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc4n3CCC4)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: KXIHRKSVPYJANC-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 476.61, ALogP 4.3, HBA 7, HBD 2, PSA 105.56, QED 0.44
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: ASUWGYSSFBCMSI-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 460.5, ALogP 2.45, HBA 8, HBD 4, PSA 152.84, QED 0.33
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(C)(=O)=O)nc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: RXZZFJNEOIOZDB-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 525.66, ALogP 3.95, HBA 8, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): CN(C)C(=O)C(c1cccc(C(F)(F)F)c1)N(C)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CDLKTYSFBSQVNY-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.46, ALogP 6.29, HBA 2, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WACZWOGNNITQFH-PBDSKCKISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1944.25
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: VZRBGAXSPYVRRB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 553.61, ALogP 4.56, HBA 8, HBD 2, PSA 97.84, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FTBIVMGJNYJKIW-ZIIUXZDHSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1721.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GGUBVDGYGDEJGL-SJRCXTFVSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2686.97
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NSRYNOHNUXUUDZ-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1867.13
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: CEWWVKCNKXKZPU-MNOVXSKESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 259.36, ALogP 2.14, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3ccc(C(=O)N4C[C@H](F)C[C@@H]4C)cc3n2)c(C)c1
InChIKey: ZOAWOBXDZKVCTI-WMLDXEAASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 457.53, ALogP 3.16, HBA 6, HBD 2, PSA 104.29, QED 0.61
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc(F)c(F)c3)C2)c1)C(=O)O
InChIKey: NGCUTDTYGXVFBZ-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 433.45, ALogP 4.72, HBA 4, HBD 1, PSA 76.07, QED 0.71
Compound (SMILES): CC(=O)NCCN(Cc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1)C(=O)OCCF
InChIKey: WYFPDXBWSGJHGZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 702.18, ALogP 7.16, HBA 8, HBD 1, PSA 119.35, QED 0.15