lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: WPKKVWJVWINQPT-ZRZAMGCNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 720.9, ALogP 7.71, HBA 10, HBD 0, PSA 131.5, QED 0.1
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2F)s1)C(=O)O
InChIKey: KPQHKRWXUOTZSZ-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.23, ALogP 2.46, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CO[C@H]1CC=C2CCN3CCc4ccc(O)cc4[C@]23C1
InChIKey: HJMBLPWMTXSDPK-RDJZCZTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 271.36, ALogP 2.58, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: CZFSLQHVARJTKP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells incubated for 24 hrs by FLIPR potassium assay
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.4, ALogP 3.24, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OKWZNSZWZHLWQQ-WMPKNSHKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 743.98, ALogP 8.57, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: KTOXFAJNNABQTR-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.62, ALogP 4.95, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RZFJZAQRSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-VQIMIIECSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCNCC4)CC3)nc2n1C1CCCC1
InChIKey: UJRSCJWIMFZYCH-WGSAOQKQSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.64, ALogP 3.31, HBA 7, HBD 3, PSA 87.11, QED 0.62
Compound (SMILES): O=C(O)[C@H](c1cccc(C2CC2)c1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XHRMCYZBMRTXMM-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)cc1
InChIKey: JGIREPPAQUZWMG-IVGYTVCNSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 923.11, ALogP 3.69, HBA 14, HBD 6, PSA 231.03, QED 0.05
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-NPAAKHOSSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-WPGLZZBSSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)c2ccccc21
InChIKey: BRZAKKLIBFJRFV-HPRDVNIFSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 580.74, ALogP 4.73, HBA 9, HBD 2, PSA 90.79, QED 0.29
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)ccc2nc1N
InChIKey: CSGBHAZUAYOHGC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: WRKPIAIMXOPJDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RZFJZAQRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-VQIMIIECSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-NPAAKHOSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: WRKPIAIMXOPJDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@H]5C[C@@H]5F)C4)c3F)C2=O)n1
InChIKey: KAVAKXWBLXYMNG-FRUQJNMISA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.96, ALogP 3.83, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3ncc([N+](=O)[O-])s3)n2)cc1
InChIKey: WKYQXNPLVKVIIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.41, ALogP 1.98, HBA 10, HBD 3, PSA 166.03, QED 0.42
Compound (SMILES): CC1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CCC[C@@H]4CO)C3)nc21
InChIKey: KTIABQJYRZLKMS-WPUOIDIFSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 584.03, ALogP 3.44, HBA 7, HBD 2, PSA 114.79, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)nc1C
InChIKey: XLYJCYQVXOBKDI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.49, ALogP 2.69, HBA 10, HBD 3, PSA 149.19, QED 0.46
Compound (SMILES): O=C1NCCCCN[C@@H]2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
InChIKey: YLHHXTKLLQPHBF-HUUCEWRRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) in presence of ATP by kinase activity assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.49, ALogP 4.09, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): Cc1csc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C)n1
InChIKey: BRPUHGRXZINXEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.47, ALogP 2.68, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: WRKPIAIMXOPJDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)CN2CCc4cc(OC)c(OC)cc4C2C3)CC1
InChIKey: OXEQVKALKTWIPO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 143.36 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.62, ALogP 3.88, HBA 5, HBD 2, PSA 83.14, QED 0.66
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)cc(Br)c1)C(=O)c1cccnc1C(=O)O
InChIKey: LXIUTAPCZHNACO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 440.68, ALogP 3.3, HBA 4, HBD 2, PSA 99.6, QED 0.72
Compound (SMILES): COc1cc(C(C)(C)CCCCCCN=C=S)cc(OC)c1[C@@H]1C=C(CO)[C@@H]2C[C@H]1C2(C)C
InChIKey: LLPCAROHXBWACQ-XPWALMASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.71, ALogP 6.71, HBA 5, HBD 1, PSA 51.05, QED 0.16
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Br)cc3F)c3ccccc23)C1=O
InChIKey: FGEMJJKCMRROHQ-WSVATBPTSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of male Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 489.32, ALogP 4.71, HBA 5, HBD 1, PSA 79.61, QED 0.53
Compound (SMILES): C[C@H]1CN(c2ccccn2)CCN1c1ncc(NC(=O)c2ccc(-n3cccn3)nc2)cn1
InChIKey: LCQRJEGKYHTJTL-KRWDZBQOSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-1 from alpha-synuclein (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.5, ALogP 2.42, HBA 9, HBD 1, PSA 104.96, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc2c1
InChIKey: FVHGTYHZETZNSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.44, ALogP 2.78, HBA 3, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4(F)CCC4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: ZWAOMFXIDYGJLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 511.56, ALogP 4.51, HBA 5, HBD 3, PSA 118.59, QED 0.3
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CCO)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NYKJZBGXAAHGPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.44, ALogP 2.76, HBA 7, HBD 2, PSA 106.5, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCC2)cc1)c1nc2ccccc2s1
InChIKey: RHXFHTWUTGPCNK-DTQAZKPQSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR in Escherichia coli DH5 transfected with lacZ reporter and JN105 production plasmid incubated for 4 hrs by beta-galactosidase reporter based miller test
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 331.44, ALogP 4.96, HBA 4, HBD 0, PSA 39.92, QED 0.64
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: OCVZJZWYISVXKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 161.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 671.87, ALogP 4.11, HBA 10, HBD 2, PSA 111.22, QED 0.35
Compound (SMILES): Cc1nnc2ccc(N3CCC(C)CC3)nn12
InChIKey: NODJHUWKRQTQFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 231.3, ALogP 1.67, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): CNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1-n1ccnc1
InChIKey: FYPNSQYKTNHIDQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.31, ALogP 1.87, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIKey: UJFDUXPJLFLJEY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 4476 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.55, ALogP 4.78, HBA 6, HBD 2, PSA 71.68, QED 0.39
Compound (SMILES): Cc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: RAVKDMVVTZHTCJ-OEAKJJBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 370.48, ALogP 5.02, HBA 3, HBD 2, PSA 49.31, QED 0.23
Compound (SMILES): COc1cncc(-n2nc(C)c(-c3cc(N4CC5CCC(C4)O5)nc4c(-c5ccn[nH]5)cnn34)c2C)c1
InChIKey: KBVLAZUNMRHSLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.56, ALogP 3.36, HBA 10, HBD 1, PSA 111.28, QED 0.39
Compound (SMILES): COc1cccc2c(NC34CC(NS(N)(=O)=O)(C3)C4)ncnc12
InChIKey: SWWAGFHOSZOFEL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.39, ALogP 0.52, HBA 6, HBD 3, PSA 119.23, QED 0.73
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1cnc2ncccn12
InChIKey: NSLUKUASAOBQTA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.45, ALogP 0.83, HBA 9, HBD 0, PSA 131.02, QED 0.32
Compound (SMILES): OCCOCCNc1cc(-c2ccc(O)cc2)nc2c(-c3ccccc3)cnn12
InChIKey: UTTKIQKFCMVTQB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 390.44, ALogP 3.19, HBA 7, HBD 3, PSA 91.91, QED 0.4
Compound (SMILES): NC1=CC(=O)c2ccc(-c3ccc(OC(F)F)cc3)nc2C1=O
InChIKey: DLHLALQMVNOEBT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 90870 nM (pChEMBL 4.039999961853027)
Descriptors: MW 316.26, ALogP 2.57, HBA 5, HBD 1, PSA 82.28, QED 0.94
Compound (SMILES): CC[S+]1CCCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1.O=S(=O)([O-])C(F)(F)F
InChIKey: XLPCTOMWLFQOQC-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response by two electrode voltage-clamp assay
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 384.44, ALogP 4.45, HBA 2, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): Cc1nc(NC(=O)Nc2ccc(C(C)(C)C)c(Cl)c2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: UBUFVXGDUMFITG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.39, ALogP 7.31, HBA 4, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCN(C)CC4)cc3)ccnc2n1
InChIKey: DFVZMKRTQFLMGL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.46, ALogP 2.9, HBA 7, HBD 2, PSA 96.81, QED 0.49
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: QXGVEYHHHIIWTF-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.51, ALogP 3.81, HBA 6, HBD 2, PSA 90.04, QED 0.69
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccc(C(=O)Nc2ccccc2F)o1
InChIKey: SIABUCJHEMLWDM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.42, ALogP 5.92, HBA 4, HBD 1, PSA 60.06, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCCC3=O)cc1
InChIKey: IWTAOVDGCFFSAF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 269.3, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): COCCNC(=O)C(C1CC2(C1)CC21CCC1)N(C(=O)c1cn(C)cn1)C1CCCN(c2cccc(C)c2)C1
InChIKey: YRHFNZHEJUFLGR-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 533.72, ALogP 3.94, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2cnc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cn2)cc1
InChIKey: ZHPRIFHJZVPEOU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 482.32, ALogP 6.26, HBA 6, HBD 1, PSA 98.34, QED 0.33
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(O)CCC2)n1)C(F)(F)F
InChIKey: AJCGKVHJKGEXQN-SZBHIRRCSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.34, ALogP 3.53, HBA 6, HBD 3, PSA 82.96, QED 0.66
Compound (SMILES): N=S(=O)(/C=C/c1c(Cl)cccc1Cl)c1ccccn1
InChIKey: GKJJJSFALXGOEP-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 313.21, ALogP 4.46, HBA 3, HBD 1, PSA 53.81, QED 0.91
Compound (SMILES): N#C/C(=C\c1cccc(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: SOSZHPAQUUGCQW-OQLLNIDSSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.4, ALogP 4.06, HBA 5, HBD 2, PSA 86.01, QED 0.55
Compound (SMILES): C[C@H]1CN(c2cc([N+](=O)[O-])ccn2)CCN1c1ncc(NC(=O)c2ccc(N3CC(F)(F)C3)nc2)cn1
InChIKey: PXXZIXXCXQUNDN-HNNXBMFYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-1 from alpha-synuclein (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 511.49, ALogP 2.6, HBA 10, HBD 1, PSA 133.52, QED 0.39
Compound (SMILES): CCCOc1ccc(C2c3c(nn(C)c3C)C(=O)N2c2ccc3[nH]cnc3c2)c(F)c1
InChIKey: JCVCXIDCZJOENC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Binding affinity to QPCT (unknown origin) assessed as inhibition constant
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 4.28, HBA 5, HBD 1, PSA 76.04, QED 0.52
Compound (SMILES): C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: ZFPXWLXISLIMMB-RTWAWAEBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.58, ALogP 6.33, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): CC(C)(F)C(=O)N[C@H](C(=O)N[C@@H](COCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)C1CC1
InChIKey: UYBHMTXJKPCOQF-WJYPNWRHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 575.64, ALogP 2.35, HBA 6, HBD 3, PSA 140.63, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: JPETWSVDCFOFDQ-OPEKNORGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 8427 nM (pChEMBL 5.070000171661377)
Descriptors: MW 522.97, ALogP 4.09, HBA 7, HBD 2, PSA 144.76, QED 0.2
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccnc(NC(=O)Nc4cccc(Cl)c4)c3Cl)c(N)n2)CC1
InChIKey: SWBGHCPPXDOVLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 572.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 519.46, ALogP 4.87, HBA 8, HBD 4, PSA 135.08, QED 0.37
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3csc4ccccc34)CC2)ccn1
InChIKey: FIIHWZOEJZYOPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.56, ALogP 4.39, HBA 5, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): Cc1nnn(C)c1-c1ccc2c3nnc(NCCO)nc3n([C@H](c3ccccn3)C3CCOCC3)c2c1
InChIKey: AIGAULFIKLAZAY-DEOSSOPVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 499.58, ALogP 2.9, HBA 11, HBD 2, PSA 128.69, QED 0.35
Compound (SMILES): C=C[C@H]1C[C@@]1(NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: ZRFUCHZHEHMLOA-LPCUMCRCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 806.83, ALogP 6.82, HBA 9, HBD 7, PSA 236.05, QED 0.06
Compound (SMILES): Cc1cc(C(=O)Nc2cnn(C3CCNCC3)c2)cc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1.Cl
InChIKey: CBDCATNQMPYBML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 534.62, ALogP 5.35, HBA 7, HBD 4, PSA 117.9, QED 0.23
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(NC2CCCCC2)[nH]c1=O
InChIKey: ZCEWEZJTIZMBQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.41, ALogP 4.25, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCNCC5)C4)ccc23)c1
InChIKey: QCIUHUFNRRZABI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 551.16, ALogP 5.34, HBA 5, HBD 3, PSA 81.31, QED 0.36
Compound (SMILES): COc1cc(CN(C)CCO)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: KUUMJQMGQSNTTF-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.48, ALogP 3.63, HBA 6, HBD 2, PSA 70.51, QED 0.62
Compound (SMILES): CC1(C)c2ccc(C3CCNCC3)cc2-n2c1nc(=O)c1c(Cl)cccc12
InChIKey: DILRMESFNBVNMG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.89, ALogP 4.15, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(OC)cc2)nc1C
InChIKey: JSRLIKYMFUPJKF-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 277.35, ALogP 3.3, HBA 5, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2cc3ccccc3o2)cc1
InChIKey: LODBBTJQGBJFIX-JHMJBTLWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.35, ALogP 4.89, HBA 3, HBD 0, PSA 39.44, QED 0.38
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1c(F)cccc1F
InChIKey: JQNRKUMIRSWWGG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 532.64, ALogP 5.48, HBA 4, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: YXSGODPRGHCJAX-OGICNVKRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 729, ALogP 2.23, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCCC2)CC1
InChIKey: HIJKISNIBJNDSE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 7.4 by micro-beta scintillation counting analysis
Measurement: Ki = 910.9 nM (pChEMBL 6.039999961853027)
Descriptors: MW 387.52, ALogP 2.53, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CC(C)CNC(=O)NC[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: UOEQPIMAKOFTGI-CMYFYWBUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 554.86, ALogP 7.28, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCC)cc1O
InChIKey: REOZWEGFPHTFEI-CVEARBPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 286.42, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: OYJTWOGYJHACTH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 465.88, ALogP 5.63, HBA 3, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIKey: HKTVUYVQWLQPGA-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.51, ALogP 4.65, HBA 4, HBD 2, PSA 95.58, QED 0.44
Compound (SMILES): O=C(O)C1=CC2NC(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)=NC2C=C1
InChIKey: DKPBOTMIJCVDRU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.39, ALogP 5.77, HBA 6, HBD 2, PSA 96.95, QED 0.41
Compound (SMILES): COc1cccc2cc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)c(=O)oc12
InChIKey: NYPMMUGVPLZMMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.38, ALogP 4.86, HBA 4, HBD 1, PSA 68.54, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)[Se]N=S2(C)=O
InChIKey: ANKVOJINBRYLEH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.19
Compound (SMILES): N#Cc1nccc(C(=O)NCc2n[nH]c3ccccc23)n1
InChIKey: VABSAIHDMHEBCJ-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 278.28, ALogP 1.15, HBA 5, HBD 2, PSA 107.35, QED 0.75
Compound (SMILES): NCCNc1cc[nH]c(=O)c1-c1nc2cc(F)ccc2[nH]1
InChIKey: PMNCYGCGARMSLS-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.3, ALogP 1.43, HBA 4, HBD 4, PSA 99.59, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccccc3)cnn12
InChIKey: PYFRJCRBVZAMHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 400.49, ALogP 3.77, HBA 6, HBD 1, PSA 71.34, QED 0.57
Compound (SMILES): Cn1ccc2cc(-c3ccc4c(c3)SCCN(Cc3ccc(F)cc3)C4=O)cnc21
InChIKey: VTCSQVXFFJKHJT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human TNIK
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 417.51, ALogP 5.13, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): CN1C(=O)C[C@H]2C[C@@H](C(F)(F)F)CN2C(=O)c2cncc(c2)/C=C/CCCCCNC(=O)[C@H]1Cc1ccc(Cl)cc1Cl
InChIKey: FADGCYJKHNQXQV-LVQRBCKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 625.52, ALogP 5.94, HBA 4, HBD 1, PSA 82.61, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccc2ccccc2c1)C1CCS(=O)(=O)C1
InChIKey: PQIPCNXDUXJWQC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.89, ALogP 3.39, HBA 7, HBD 0, PSA 106.3, QED 0.35
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2)c2ccc3ccccc3c2N1
InChIKey: PDCCWKDJZDPCIH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.53, ALogP 4.93, HBA 4, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N\c3ccc(S(N)(=O)=O)cc3)N(C3CC3)C1=O)C(=O)N2
InChIKey: RJUMROMRLFSECM-JYOMAFKJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4174 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.53, ALogP 2.73, HBA 6, HBD 2, PSA 121.93, QED 0.69
Compound (SMILES): CN1CCN(Cc2ccc(-c3cccc4c3NC(=O)/C4=C\c3ccnc4ccccc34)cc2)CC1
InChIKey: QAEJTXLHOMATDJ-DIBXZPPDSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 161.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 460.58, ALogP 5.14, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCC(C)(C)C)CCC(=O)N12
InChIKey: HCSYXNLVEAXGDA-CYSDGLOUSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 478.64, ALogP 4.21, HBA 3, HBD 1, PSA 72.96, QED 0.7
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FPYXIGIJSIVTLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 371.44, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCC6CCC(OC(F)(F)F)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: BFMREUKDVLKRSV-JFQBACFWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 2121.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 841.06, ALogP 6.55, HBA 9, HBD 6, PSA 166.81, QED 0.15
Compound (SMILES): O=C(CN1C(=O)/C(=N\NC(=O)c2cc(Br)ccc2O)c2c(Br)cccc21)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QFZVGQPUWIBQFU-MEFGMAGPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human N-terminal GST-fused MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system measured after 1 hr in presence of peptide substrate and ATP by off-chip mobility shift assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 617.21, ALogP 3.94, HBA 7, HBD 3, PSA 154.24, QED 0.28
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29