lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCCCCCCC(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: IKCHZDNFNSMGAW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC3 (1 to 428 residues)/N-terminal GST tagged human NcoR2 (395 to 489 residues) expressed in Sf9 insect cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 977.18, ALogP 5.32, HBA 18, HBD 5, PSA 252.16, QED 0.01
Compound (SMILES): OB1OCc2ccc(-n3cc(COc4ccccc4)nn3)cc21
InChIKey: KNZBJGVIIFMHFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.12
Compound (SMILES): Cc1ccccc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: QBYZTURIHNTHGN-KBPBESRZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.4, ALogP 3, HBA 5, HBD 2, PSA 68.24, QED 0.78
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCOCC2)cc1
InChIKey: FQOJBQCMVKERQX-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human NK92 cells assessed as IL-2 induced IFNgamma expression incubated for 24 hrs by ELISA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.87, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.65
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AFPNEBYEAGGIPJ-INIZCTEOSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 expressed in CHO cells incubated for 90 mins by luminescence beta-arrestin recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 4.95, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1cc2c(Nc3ccc(NS(C)(=O)=O)cc3)ncnc2s1
InChIKey: FHNVDJAROSTCCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of ePL-tagged wild type human PI5P4Kalpha in human HEK293 cells incubated for 60 mins at 38 degreeC followed by 3 mins incubation at 46 degreeC and 3 mins at room temperature and measured after 60 mins by InCell Pulse thermal stabilization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.43, ALogP 3.11, HBA 6, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: LMQPBSVYHVLSBA-VBKFSLOCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.93, HBA 4, HBD 2, PSA 58.42, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N)cc1
InChIKey: BBHURYMVPMFILR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 measured after 1 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.39, ALogP 3.54, HBA 4, HBD 3, PSA 97.11, QED 0.63
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1cnn(CCC#N)c1
InChIKey: TXELAYINOQAWIB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.36, ALogP 3.31, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CO[C@@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-HCWKHTBGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BNWIVWQCCFRSQN-FQQSSWHASA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.63, ALogP 2.44, HBA 8, HBD 6, PSA 194.32, QED 0.08
Compound (SMILES): CCN1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4F)ccc3n2)CC1
InChIKey: UBALMDIKIGDHJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.64, ALogP 4.79, HBA 7, HBD 2, PSA 96.03, QED 0.33
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccccc1
InChIKey: QKQLOWOEIZDYQR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 458.61, ALogP 3.78, HBA 5, HBD 2, PSA 72.52, QED 0.32
Compound (SMILES): CCCCOC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: GFIZANXLQHHSEE-UHFFFAOYSA-N
Target: Glomulin (SINGLE PROTEIN), Homo sapiens
UniProt: Q92990
Assay: Inhibition of FAP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.72
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 971.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
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 manual patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.39, ALogP 2.18, HBA 8, HBD 3, PSA 135.97, QED 0.45
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 BD2 (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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.58, ALogP 4.46, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: AIOFXERAXQYANK-UWVGGRQHSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PTK2B (unknown origin) by FRET assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
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 coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 422.53, ALogP 5.01, HBA 5, HBD 1, PSA 63.94, QED 0.47
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1184.26
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: HKUUMUKNJAIXDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.9, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: YSOVTDFGNDCQKR-JTQLQIEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by cellular reporter assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.92
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCC1CCCCC1
InChIKey: HELGBAFBVFSPJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor transfected in CHO-K1 cells assessed as beta2-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 10.73 nM (pChEMBL 7.96999979019165)
Descriptors: MW 367.53, ALogP 5.34, HBA 2, HBD 1, PSA 38.33, QED 0.76
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 component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20s constitutive proteasome beta-1c
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
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 CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
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 coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 406.48, ALogP 4.62, HBA 5, HBD 2, PSA 76.49, QED 0.38
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 = 50 nM (pChEMBL 7.300000190734863)
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 = 19 nM (pChEMBL 7.71999979019165)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 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 CYP2C19 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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.59, ALogP 2.84, HBA 8, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)N[C@@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QEVYAPKJBMOYGR-XMSQKQJNSA-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 496.64, ALogP 2.92, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): COc1ccc([C@H](Cc2nnn[nH]2)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: DMABAHOUGOIDPW-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 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 CYP2C19 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): 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 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 CYP2C19 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.61, ALogP 4.47, HBA 7, HBD 3, PSA 112.91, QED 0.36
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 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 = 2963 nM (pChEMBL 5.53000020980835)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 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 CYP2C19 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): 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 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 CYP2C19 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 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 CYP2C19 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 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 CYP2C19 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
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]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WLJITGAGZLIWOY-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: The compounds are incubated at 0, 0.15, 0.5, 1.5, 5, 15 and 50 uM concentration at 37 C, CYP2C19 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 CYP2C19 is calculated. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.57, ALogP 3.89, HBA 7, HBD 2, PSA 105.56, QED 0.48
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 = 38 nM (pChEMBL 7.420000076293945)
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 = 22 nM (pChEMBL 7.659999847412109)
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 = 45 nM (pChEMBL 7.349999904632568)
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]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 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 = 1072 nM (pChEMBL 5.96999979019165)
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 = 535 nM (pChEMBL 6.269999980926514)
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 = 52 nM (pChEMBL 7.28000020980835)
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(-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.66, ALogP 3.95, HBA 8, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-AOVYYNQDSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CN1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: DYBRCDUVXHJNFH-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1502 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.47, ALogP 2.05, HBA 6, HBD 2, PSA 69.62, QED 0.83
Compound (SMILES): Cc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: OUWDZJIZWQEYKX-DORSKGMSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 513.63, ALogP 5.34, HBA 4, HBD 2, PSA 68.8, QED 0.36
Compound (SMILES): COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: JLHTUHPOTUETFI-USYHLRJESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR in HEK293 cells by voltage-clamp based electrophysiological method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.5, ALogP 2.89, HBA 5, HBD 1, PSA 63.79, QED 0.78
Compound (SMILES): CO[C@@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-FYVPPRJRSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCCCCCCC(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: IKCHZDNFNSMGAW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) mediated demyristoylation activity using ZMML as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 977.18, ALogP 5.32, HBA 18, HBD 5, PSA 252.16, QED 0.01
Compound (SMILES): Cc1ccccc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: QBYZTURIHNTHGN-KBPBESRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/P25 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3, HBA 5, HBD 2, PSA 68.24, QED 0.78
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AFPNEBYEAGGIPJ-INIZCTEOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 3 mins followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.32, ALogP 4.95, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: LMQPBSVYHVLSBA-VBKFSLOCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.93, HBA 4, HBD 2, PSA 58.42, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N)cc1
InChIKey: BBHURYMVPMFILR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 measured after 1 hrs
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.39, ALogP 3.54, HBA 4, HBD 3, PSA 97.11, QED 0.63
Compound (SMILES): CO[C@@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-HCWKHTBGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BNWIVWQCCFRSQN-FQQSSWHASA-N
Target: Neuropilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60462
Assay: Inhibition of NRP2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.63, ALogP 2.44, HBA 8, HBD 6, PSA 194.32, QED 0.08
Compound (SMILES): CCN1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4F)ccc3n2)CC1
InChIKey: UBALMDIKIGDHJW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.64, ALogP 4.79, HBA 7, HBD 2, PSA 96.03, QED 0.33
Compound (SMILES): CCCCOC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: GFIZANXLQHHSEE-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.72
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 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 = 260.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.58, ALogP 4.46, HBA 5, HBD 1, PSA 91.72, QED 0.4
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
InChIKey: AIOFXERAXQYANK-UWVGGRQHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/P25 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3925 nM (pChEMBL 5.409999847412109)
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 JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by FRET assay
Measurement: IC50 = 1571 nM (pChEMBL 5.800000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4T (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
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 coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 422.53, ALogP 5.01, HBA 5, HBD 1, PSA 63.94, QED 0.47
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: HKUUMUKNJAIXDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 398.9, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: YSOVTDFGNDCQKR-JTQLQIEISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXR alpha (unknown origin) by cellular reporter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.92
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCC1CCCCC1
InChIKey: HELGBAFBVFSPJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor in CHO cells incubated for 15 mins by plate reader analysis
Measurement: EC50 = 252.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.53, ALogP 5.34, HBA 2, HBD 1, PSA 38.33, QED 0.76
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 Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20s constitutive proteasome beta-2c subunit
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
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 CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
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 coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 406.48, ALogP 4.62, HBA 5, HBD 2, PSA 76.49, QED 0.38
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 = 73 nM (pChEMBL 7.139999866485596)
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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.56, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.54