lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2nc1OCCCCOc1ccnc3[nH]c(=O)n-2c13
InChIKey: BDVLYXUHXUPRHC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.33, ALogP 0.76, HBA 7, HBD 2, PSA 125.12, QED 0.67
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)c(F)c3)c2n1
InChIKey: XBSSMKUEULIYMO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): COc1ccc(CN(C(=O)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: CDARIYXAKAEWOZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 571.63, ALogP 5.04, HBA 8, HBD 3, PSA 132.58, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: XAVCKRGERLVEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9308 nM (pChEMBL 5.03000020980835)
Descriptors: MW 507.66, ALogP 3.64, HBA 5, HBD 4, PSA 116.56, QED 0.35
Compound (SMILES): CC1CCCOc2nc(ccc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: RTRUTBCNJSOKHT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.35, ALogP 1.15, HBA 7, HBD 2, PSA 125.12, QED 0.67
Compound (SMILES): CCC(=O)N(c1ccc2ccccc2c1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: NRQJYHJWUHJYHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9248 nM (pChEMBL 5.03000020980835)
Descriptors: MW 465.62, ALogP 3.94, HBA 4, HBD 1, PSA 83.71, QED 0.57
Compound (SMILES): CCCNC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: TVJQMNOHJPUFKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR-3 (unknown origin)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.88, ALogP 4.58, HBA 6, HBD 3, PSA 97.4, QED 0.52
Compound (SMILES): OCc1ccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)o1
InChIKey: OUMWMQOMQTXCGS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.55, ALogP 6.46, HBA 8, HBD 2, PSA 84.07, QED 0.31
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=N\NC(=O)C1CCCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: MSYKWZXDAOHEFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.56, ALogP 0.47, HBA 8, HBD 4, PSA 172.29, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3/C=C/c3cc(OC)c(OC)c(OC)c3)cc1)CC2
InChIKey: QNIXYTRLWVQHPD-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.65, ALogP 4.48, HBA 10, HBD 0, PSA 92.99, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)Nc4cc(Br)ccc43)C2)cc1
InChIKey: CSDXSGHCXMSCFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 563.43, ALogP 1.22, HBA 7, HBD 4, PSA 163.06, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: OYRJRRNDMHRCTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8714 nM (pChEMBL 5.059999942779541)
Descriptors: MW 444.94, ALogP 3.72, HBA 4, HBD 3, PSA 114.18, QED 0.54
Compound (SMILES): Cn1cccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: FDIGKSBMSUJDKK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.89, ALogP 5.64, HBA 6, HBD 1, PSA 55.63, QED 0.43
Compound (SMILES): CC(Sc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KKOHBMTWLWZNIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): CC(C)n1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: NGLSHFNCQJDSOP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of full length N-terminal GST-tagged human wild type IDH1 expressed in Escherichia coli in presence of NADPH by fluorescence based biochemical assay
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.99, ALogP 4.47, HBA 8, HBD 1, PSA 99.63, QED 0.32
Compound (SMILES): N#Cc1ccc([C@@H]2[C@@H]3CC[C@@H](C[C@@H]3O)N2S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: JOUNPJHTVUXIRY-WZGPROSRSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 using amodiaquine as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.89, ALogP 2.88, HBA 5, HBD 1, PSA 94.29, QED 0.85
Compound (SMILES): CC1CCC(C)n2ccc(=O)c3cc(F)c(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: XQBPWCQPNPQVID-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.39, ALogP 2.68, HBA 7, HBD 1, PSA 94.8, QED 0.49
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(C(=O)NO)cn3)c2n1
InChIKey: GQJUWWJBNKEMBH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.72, ALogP 1.23, HBA 7, HBD 3, PSA 118.95, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCCC(C(=O)N/N=C3\C(=O)Nc4ccccc43)C2)cc1
InChIKey: SGECAWMHWZMTOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 484.54, ALogP 0.46, HBA 7, HBD 4, PSA 163.06, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(SCc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: OLOUTWCMJATIRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 8804 nM (pChEMBL 5.050000190734863)
Descriptors: MW 585.8, ALogP 5.98, HBA 5, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): CCC(Sc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LAMJBNSSIXREIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): CCCC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: LAYZUOAFYSKTHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 8629 nM (pChEMBL 5.059999942779541)
Descriptors: MW 427.41, ALogP 4.15, HBA 7, HBD 1, PSA 71.17, QED 0.69
Compound (SMILES): Cn1ccnc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: SMLSDEHTKHFUOY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cn1cncc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: JWBBMKOSNWMTEG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ncc[nH]2)c2nc1OCCCCOc1ccnc3[nH]c(=O)n-2c13
InChIKey: QCNNETVWUTUION-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.39, ALogP 1.15, HBA 8, HBD 3, PSA 153.8, QED 0.45
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3/C=C/P(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
InChIKey: UJDFLSCSIIBLQW-AUDQAHRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 690.41, ALogP -0.51, HBA 17, HBD 6, PSA 299.93, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)NC(=O)/C2=N\NC(=O)C1CCCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: PFZHQCMJKQXADA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.57, ALogP 0.77, HBA 7, HBD 4, PSA 163.06, QED 0.43
Compound (SMILES): Cc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccccc4C3)c1)C2
InChIKey: SWKYUUXELZOGIT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 4.01, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): CCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCNCC2)n1
InChIKey: QRJWSCNVXDIJTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 383.28, ALogP 2.7, HBA 7, HBD 2, PSA 89.19, QED 0.82
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1C1=CCN(C)CC1
InChIKey: DQKKUVSYKRLEBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/CyclinD1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.56, ALogP 3.64, HBA 7, HBD 1, PSA 69.39, QED 0.64
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(SC)nc31)[C@H](O)[C@@H]2O
InChIKey: HBQNVPYXBCNLOR-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 503.74, ALogP 4.35, HBA 9, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): CC1CCC(C)c2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: SZUVPYWZPMECBT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.41, ALogP 3.32, HBA 6, HBD 1, PSA 85.69, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(Br)cc2)c1
InChIKey: SUDOUVOSYKXTMX-WEVVVXLNSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 348.2, ALogP 3.64, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)cn1
InChIKey: BFSHWGJVQQQXED-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2cccc(n2)O1
InChIKey: SHNAOUAXXNYCRS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 312.33, ALogP 2.05, HBA 6, HBD 1, PSA 82.03, QED 0.69
Compound (SMILES): Cc1csc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1
InChIKey: MEWQFVCNRWMTNX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.48, ALogP 5.42, HBA 7, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): CC1CCCOc2nc(c(-c3cnc[nH]3)cc2C(N)=O)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: KTPVXMRXSDCNNW-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: WDVLOKNHMBINOL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to human partial length AURKB (D25 to A303 residues) expressed in mammalian system assessed as dissociation constant by DiscoverX kinomescan assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.36, ALogP 3.95, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cc1ncc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1C
InChIKey: SKECELGCEOIMAK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.46, ALogP 4.69, HBA 7, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): CC1CCN(C)c2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: YQOOLLWMVHTWOY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 362.39, ALogP 2.26, HBA 7, HBD 1, PSA 88.93, QED 0.52
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)/C=C/[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]3O2)c(=O)[nH]1
InChIKey: KZAMEHRJEIFASZ-CGFRDPKMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 656.42, ALogP 0.25, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: ISKXKUSTWAXYOE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.54, ALogP 3.08, HBA 8, HBD 2, PSA 151.46, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4ccc(OC)c(OC)c4OC)n3)cc1)CC2
InChIKey: DYOAPUJFETWRJJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 531.61, ALogP 3.97, HBA 10, HBD 0, PSA 92.99, QED 0.3
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)c(Cl)c3)c2n1
InChIKey: KKPLOJRHCXVECL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 430.18, ALogP 3.83, HBA 8, HBD 1, PSA 108.54, QED 0.49
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: OYZBUHNVPXNUQJ-BHLMYSNQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.99, ALogP 2.92, HBA 8, HBD 4, PSA 116.32, QED 0.49
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2cccc(F)c2C1
InChIKey: JXCYHAAUHUGWPR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 402.43, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): CCC(Sc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: PJJRJAVZONAJSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 413.38, ALogP 3.76, HBA 7, HBD 1, PSA 71.17, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3cc(OC)c(OC)c(OC)c3)cc1)CC2
InChIKey: ODFXQKOIGUTYDL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.61, ALogP 3.97, HBA 10, HBD 0, PSA 92.99, QED 0.3
Compound (SMILES): CC1CCN2c3nc(ccc3C(=O)NC2(C)C)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: VWMGVMIQUFQRRV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 380.41, ALogP 1.57, HBA 7, HBD 2, PSA 105.14, QED 0.61
Compound (SMILES): Cn1cccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1
InChIKey: UMLPCOVOJFEKRE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.57, ALogP 6.15, HBA 7, HBD 2, PSA 75.86, QED 0.32
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(NC(=O)CS)cc3)c2n1
InChIKey: KUEJXGYPNGKIRG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.82, ALogP 1.98, HBA 7, HBD 3, PSA 98.72, QED 0.49
Compound (SMILES): C=CC(=O)N1CCN(C(CC)c2ccc([C@H](C)Nc3nccc(N4CCOC4=O)n3)cc2)CC1
InChIKey: VLZWVMXOKOOBSV-YMXDCFFPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 464.57, ALogP 3.39, HBA 7, HBD 1, PSA 90.9, QED 0.6
Compound (SMILES): c1csc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)c1
InChIKey: CKZNIIZTVZQXIP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.47, ALogP 5.71, HBA 6, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#CC1CC1
InChIKey: WQUMCIJBZDIUPT-HXUWFJFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) assessed as release of fluorogenic AMC pre-incubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins microplate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.43, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(Cl)cn5)CC4)c3)nc12
InChIKey: VVVYIXNVAPSYSE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 518.97, ALogP 3.07, HBA 7, HBD 4, PSA 158.99, QED 0.3
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2nc(c(C(N)=O)cc2-c2ncc[nH]2)O1
InChIKey: HTLCUINLPKLTDS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1
InChIKey: HGFINDJMAKKKHN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.45, ALogP 5.05, HBA 7, HBD 1, PSA 72.82, QED 0.47
Compound (SMILES): CN1C(=O)/C(=N\NC(=O)C2CCCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)c2ccccc21
InChIKey: XANAPOCLCOSTOI-QLYXXIJNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.57, ALogP 0.48, HBA 7, HBD 3, PSA 154.27, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: JJDJTTRLNHZDIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9159 nM (pChEMBL 5.039999961853027)
Descriptors: MW 632.69
Compound (SMILES): Cc1cscc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: URQQIGKVUGSADK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.49, ALogP 6.02, HBA 6, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CC[C@@H]([C@H]1c1ccc(C(F)(F)F)cc1)[C@@H](O)C2
InChIKey: POFWBCMHDKEJDR-WZGPROSRSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 using amodiaquine as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.89, ALogP 4.63, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CCSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZQZXMTBGWGRXRW-YZSDQEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as inhibition constant
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 506.12, ALogP 4.68, HBA 8, HBD 3, PSA 96.09, QED 0.45
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(C(F)(F)F)cn5)CC4)c3)nc12
InChIKey: VQPODCQNXLPCBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 552.52, ALogP 3.44, HBA 7, HBD 4, PSA 158.99, QED 0.29
Compound (SMILES): Cn1cnc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)c1
InChIKey: LSXCRNMLNPTLQQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: MVXQUGZXCXZXGN-NQWXTVAOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.98, ALogP 2.73, HBA 8, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3c(OC)ccc4ccccc34)cc1)CC2
InChIKey: SKHUNFQQGSVRGD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.62, ALogP 5.11, HBA 8, HBD 0, PSA 74.53, QED 0.28
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cccs3)n21
InChIKey: GQWOBBJCRJSEDD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 500.56, ALogP 4.19, HBA 7, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): Cn1ccnc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: UQXNAUMNERLXHB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cn1nccc1-c1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2[nH]1
InChIKey: XIVMLVCBASNGOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation (unknown origin) preincubated for 60 mins in the presence of ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.45, ALogP 4.68, HBA 6, HBD 2, PSA 80.65, QED 0.44
Compound (SMILES): CC(C)OC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: IFSDBDXFMBXSTI-MCSZJSAISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 890.64, ALogP 3.99, HBA 25, HBD 2, PSA 309.05, QED 0.13
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc(F)ccc32)C1
InChIKey: DVGVGLULWTXZRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 516.56, ALogP 0.98, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): NCc1ccc(Nc2ncnc3cc(C(=O)NCCN4CCNCC4)ccc23)cc1
InChIKey: PMWDIWBXSWHSCI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Displacement of 3H-SAM from SMYD3 (unknown origin) using biotinylated-MAP3K2 as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 405.51, ALogP 1.47, HBA 7, HBD 4, PSA 108.2, QED 0.47
Compound (SMILES): CCCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RTOJMLUBCKNAEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine 2 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 427.41, ALogP 4.15, HBA 7, HBD 1, PSA 71.17, QED 0.69
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)s1
InChIKey: IHQINAZDTZKETJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.93, ALogP 6.07, HBA 7, HBD 1, PSA 63.59, QED 0.39
Compound (SMILES): NC(=O)C1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AKDDJJYFWGGPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9626 nM (pChEMBL 5.019999980926514)
Descriptors: MW 402.52, ALogP 1.31, HBA 5, HBD 3, PSA 118.52, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCC2(Nc3ccccc3)CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTSHIZSHGRHMGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9179 nM (pChEMBL 5.039999961853027)
Descriptors: MW 523.73, ALogP 3.81, HBA 5, HBD 4, PSA 99.49, QED 0.32
Compound (SMILES): COc1ccc(SC[C@@]23C[C@@H]2[C@@H](n2cnc4c(NC(C5CCCC5)C5CCCC5)nc(Cl)nc42)[C@H](O)[C@@H]3O)cc1OC
InChIKey: GDLRHIWSHBJJCR-TWHFMCSZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 614.21, ALogP 5.73, HBA 10, HBD 3, PSA 114.55, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3/C=C/P(=O)(O)O[C@H]2[C@H]1F
InChIKey: MWDOHPRRWUMQBZ-IHHFMVCUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 640.42, ALogP 0.95, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4c(OC)ccc5ccccc45)n3)cc1)CC2
InChIKey: TYDPAUPGAFJJKJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.62, ALogP 5.11, HBA 8, HBD 0, PSA 74.53, QED 0.28
Compound (SMILES): CCC(Oc1ccccc1)c1nc(N)nc(N2CCNCC2)n1
InChIKey: DWJXOOKEPZDKLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 8155 nM (pChEMBL 5.090000152587891)
Descriptors: MW 314.39, ALogP 1.39, HBA 7, HBD 2, PSA 89.19, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(/C=C/c4cc(OC)c(OC)c(OC)c4)n3)cc1)CC2
InChIKey: ZYZUNWKAIFRUMV-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) overexpressed in MDCK cells using Hoechst 33342 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 557.65, ALogP 4.48, HBA 10, HBD 0, PSA 92.99, QED 0.26
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc(C(N)=O)c1n2
InChIKey: BRLAZEXNSOLGPZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin) in presence of ATP at Km
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.37, ALogP 0.82, HBA 7, HBD 2, PSA 119.13, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC(N(C)Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)CC1
InChIKey: DYROKBWIUGQINH-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 478.6, ALogP 3.74, HBA 7, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)cn1
InChIKey: CCKXWDFTFYQXIW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cc1ncc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)s1
InChIKey: ZRXMMRXSNDQWGP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.48, ALogP 5.42, HBA 7, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: QALRHJSNEXYSSK-NQWXTVAOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293 cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.43, ALogP 2.68, HBA 8, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)/C=C/c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PZEOQEAZVLCUJM-DTQAZKPQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA-IV incubated for 15 mins by stop-flow method
Measurement: Ki = 9362 nM (pChEMBL 5.03000020980835)
Descriptors: MW 489.64, ALogP 4.09, HBA 4, HBD 1, PSA 83.71, QED 0.48
Compound (SMILES): COc1cc2cc(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)c(=O)oc2cc1OC
InChIKey: SYHAFKBWNBYQST-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin incubated for 10 mins by chromogenic assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 418.41, ALogP 3.47, HBA 7, HBD 2, PSA 124.84, QED 0.17
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccn1Cc1ccc(Cl)cc1
InChIKey: SZDQXRHJAXIAJL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.98, ALogP 4.7, HBA 6, HBD 2, PSA 93.09, QED 0.41
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(F)(F)CC5)C4=O)nc3)ccn2)cn1
InChIKey: BCDAHFZFGKOCPG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Activity Assay: c-Kit, PDGFRα, PDGFRβ, FLT-3:Add 5 μL of compound (10% DMSO) at 5 times the final concentration of the reaction to a 384-well plate. Add 10 μL of 2.5×enzyme solution and incubate for 10 minutes at room temperature, then add 10 μL of 2.5×substrate (ATP and peptide substrate, P2 or P22). After incubating at 28° C. for 60 minutes, add 25 μL stop solution to stop the reaction. Read conversion rate data on Caliper EZ Reader II (Caliper Life Sciences). Convert the conversion rate into inhibition rate data (% inhibition rate=(max−sample conversion rate)/(max−min)×100). Where max refers to the conversion rate of the DMSO control, and min refers to the conversion rate of the control without enzyme activity. Draw a curve with compound concentration and inhibition rate on the abscissa and ordinate, use XLFit excel add-in version 4.3.1 software to fit the curve and calculate IC50.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.49, ALogP 4.63, HBA 7, HBD 1, PSA 102.24, QED 0.58
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(F)c2)n1
InChIKey: XMJKDGOWZBLCPA-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 493.56, ALogP 4.54, HBA 8, HBD 1, PSA 108.21, QED 0.5
Compound (SMILES): Cc1nn(C)cc1/C=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: NJTIJUVXUAXINU-UKTHLTGXSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.5, ALogP 2.53, HBA 8, HBD 2, PSA 129.77, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42C=C[C@@]1(OC)C(C(=O)c1ccccc1)C2
InChIKey: JZVUAKBCTNDAJX-YFPYUXHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 130.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 483.61, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIKey: UAKNLVRVVZBQIU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.33, ALogP 5.57, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): COc1cc(-c2cncc3c2COCc2cc(N4CCNCC4)ccc2-3)cc(OC)c1OC
InChIKey: DERIBTSHHPNLEG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) transfected in human HEK293 cells cotransfected with CAGA reporter encoding luciferase by Dual luciferase reporter gene assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.54, ALogP 3.88, HBA 7, HBD 1, PSA 65.08, QED 0.64
Compound (SMILES): COc1cc(-c2nc(C(=O)NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
InChIKey: XVPHVKQKQUGOBL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal FLAG-tagged full length human recombinant HDAC8 expressed in baculovirus
Measurement: IC50 > 558.7 nM (pChEMBL 6.252999782562256)
Descriptors: MW 526.55, ALogP 4.46, HBA 7, HBD 4, PSA 134.8, QED 0.17