lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)NC[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: LGOWXIWQNVRGCU-MLGOLLRUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.42, ALogP 1.61, HBA 5, HBD 3, PSA 100.35, QED 0.7
Compound (SMILES): COc1ccc(-c2ccccc2NCCCn2cncc2C)cc1
InChIKey: ZYMYBWBPHHPXKZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 321.42, ALogP 4.37, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: JRRUYAAEBZSWLU-WTFPEXDTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 4442.99
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: CTNLKYLQHLCAHL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): Cc1cc(-c2nc3c(F)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c3c2cc(CN2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)ccn1
InChIKey: RBCIYUWLZXMAHN-WYOYJMDQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 668.75, ALogP 7.01, HBA 7, HBD 1, PSA 96.07, QED 0.2
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccc(Br)s1
InChIKey: QKIVHLWHTBRMHQ-KBXRYBNXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 319.22, ALogP 4.96, HBA 2, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccccc4OCC)CC3)cc2)C1=O
InChIKey: ARHATTWCRYKNGD-NKFKGCMQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.56, ALogP 4.08, HBA 6, HBD 0, PSA 53.09, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N2CCCC2)c1
InChIKey: KZYUVJURHBLSPR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 263.29, ALogP 2.49, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(F)c3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: NEHZVXXBWDMPRI-YJGRUCBDSA-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 536.57, ALogP 4.65, HBA 3, HBD 1, PSA 72.96, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nc(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cs2)cc1
InChIKey: WSLAEEOLWAESDB-UHFFFAOYSA-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 prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 654.7, ALogP 2.42, HBA 10, HBD 3, PSA 185, QED 0.26
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3ccc(Br)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: PFAMGZYFUOEAJX-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 84470 nM (pChEMBL 4.070000171661377)
Descriptors: MW 672.75, ALogP 6.14, HBA 5, HBD 5, PSA 110.02, QED 0.25
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(/C=N/OCC2(F)CCNC2)c1O
InChIKey: KLBOSPSMXCPASI-YAXRCOADSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.28, ALogP 0.76, HBA 7, HBD 4, PSA 133.5, QED 0.32
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(O)c(O)c1
InChIKey: BMYOYFIGYZKBMA-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.39, ALogP 4.44, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): CCC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: RRAIWEYJTHPLGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 371.83, ALogP 3.7, HBA 7, HBD 3, PSA 96.76, QED 0.61
Compound (SMILES): CCOc1ccc(/C=C/c2cccc(/C(N)=N/O)c2)cc1
InChIKey: WSYICBRTQJCZFP-VOTSOKGWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 3.35, HBA 3, HBD 2, PSA 67.84, QED 0.29
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(F)cc2)C(=O)NC3)nc1
InChIKey: XXAKDHZBWKSRFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulator activity at glutamate-stimulated rat mGluR2 receptor expressed in HEK293 cells assessed as inhibition of thallium flux preincubated for 2 mins 20 secs followed by glutamate addition and measured for 2.5 mins by fluorescence based analysis
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 318.35, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: DKBQWMNSDHYBEI-VDCNTFTISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1790.93
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(-c2cccnc2)cnn1
InChIKey: GRWIHWOYQVLJOH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 285.71, ALogP 4, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): CC(=O)Nc1nc(OCc2ccc(Cl)c(Cl)c2)ccc1N
InChIKey: LXAASBPAEANXDI-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 326.18, ALogP 3.51, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): COCCNc1cc(C)nc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: OIUXYRJIMSTPPS-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 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.34, ALogP 3.78, HBA 5, HBD 1, PSA 51.45, QED 0.71
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)C(C)(C)F)C1CC1)[C@@H](COCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: XTLWGNKIVXRRRF-LHSAMUTISA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.67, ALogP 2.69, HBA 6, HBD 2, PSA 131.84, QED 0.44
Compound (SMILES): O=C(O)c1csc(-c2ccc(O)cc2)n1
InChIKey: YSKMZPAUCUGNFT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.24, ALogP 2.21, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccc(Cl)c(Cl)c3)cc1)CC2
InChIKey: VGKJKLQTXMAPOO-BSRQYYOTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 589.52, ALogP 8.28, HBA 6, HBD 1, PSA 75.52, QED 0.2
Compound (SMILES): CCc1ncc(-c2cccc(C#N)c2NC(=O)N2CCC(C)(c3noc([C@@H]4C[C@@H]4F)n3)CC2)cn1
InChIKey: QXCGXQDVGWRYDH-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R transfected in doxycycline induced human Expi293F cells incubated for 1 hrs by HTRF-FRET analysis
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 475.53, ALogP 4.37, HBA 7, HBD 1, PSA 120.83, QED 0.58
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cn2)c1
InChIKey: HRWYQDIVQBYKCE-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 400.39, ALogP 4.01, HBA 6, HBD 2, PSA 106.34, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: RNWQFDVCELSCMC-HAHDFKILSA-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 = 302.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.46, ALogP 5.35, HBA 3, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C6CCN(CCCCCC#Cc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: IQGZDJDFIILZLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wildtype RET (unknown origin) in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 923.09, ALogP 6.01, HBA 14, HBD 1, PSA 170.12, QED 0.08
Compound (SMILES): COc1ccccc1NC(=O)Nc1cccc(/C(N)=N/O)c1
InChIKey: PRHROCXBCSGHSW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.32, ALogP 2.43, HBA 4, HBD 4, PSA 108.97, QED 0.3
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1CN1CCO[C@H](c2ccccc2)C1
InChIKey: OJNQGWZEEJUMLW-NLJOTIRTSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 649.7, ALogP 5.34, HBA 6, HBD 3, PSA 119.41, QED 0.28
Compound (SMILES): CN(C)C(=O)CC[C@H](NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: MLFXVZDJRWDZAB-GSDHBNRESA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 735.92, ALogP 0.96, HBA 9, HBD 9, PSA 261.37, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc(C4CC4)cs3)n2)cc1
InChIKey: BHKPPRCRPBZEIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.47, ALogP 3.08, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: QLJSXSRJHFPOCN-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.48, ALogP 3.73, HBA 7, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C2CCOCC2)c1
InChIKey: FQPFYCSBFICLPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 550.65, ALogP 3.82, HBA 12, HBD 1, PSA 138.94, QED 0.33
Compound (SMILES): COc1ccc(C(CCN(C)C)Oc2cccc3c2OCO3)cc1.O=C(O)C(=O)O
InChIKey: UDXPJZBJMFPSFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 189.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 0, PSA 40.16, QED 0.78
Compound (SMILES): CN(Cc1cc(F)ccc1F)c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: OGRUMUZMLPHOLM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.29, ALogP 4.73, HBA 3, HBD 0, PSA 33.45, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc6cn[nH]c6c5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: VXNAVQCXVPNCQB-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 175.9 nM (pChEMBL 6.75)
Descriptors: MW 576.65, ALogP 4.63, HBA 9, HBD 2, PSA 118.39, QED 0.26
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCOCc6ccncc6)CC5)C4)ccc23)c1
InChIKey: XCGYYSPCPYOILH-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 686.32, ALogP 6.67, HBA 7, HBD 2, PSA 94.64, QED 0.13
Compound (SMILES): COc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: WAIBBBAJQKPTNX-JAHAZDFLSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 440.22, ALogP 3.59, HBA 5, HBD 2, PSA 87.99, QED 0.28
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)c1cc(Br)cs1
InChIKey: LXPKOPHUUXVYSF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.4, ALogP 5.08, HBA 6, HBD 2, PSA 118.41, QED 0.36
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ccncc3O)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: VYTMUQKXZPEIRF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 666.66, ALogP 3.29, HBA 11, HBD 2, PSA 147.19, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: YPYPFDBBGBUQEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.53, ALogP 4.18, HBA 8, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): O=C(O)c1csc(-c2ccccc2Br)n1
InChIKey: ZVYCBOMUAAYYML-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.13, ALogP 3.27, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): COc1ccc(Br)cc1-n1cc(NS(=O)(=O)c2ccccc2)nn1
InChIKey: OKMZXEZCMBVUIU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.27, ALogP 2.84, HBA 6, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(NC(=S)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)cc1
InChIKey: FFGCIJFAGSLFIT-UHFFFAOYSA-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 prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 728.85, ALogP 2.86, HBA 9, HBD 4, PSA 184.14, QED 0.18
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCC2CCOCC2)CC1
InChIKey: GELSJXFHGWOWGV-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro extracted from Escherichia coli Rosetta 2(DE3) cells by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.53, ALogP 4.16, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2ccsc2)cc1
InChIKey: SOCCSZXWSGDUBN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 572.67, ALogP 6.9, HBA 4, HBD 1, PSA 66.48, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCCC4)cc3OC)n2)c2ccccc21
InChIKey: YEYZMECVCUTQCY-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.56, ALogP 5.11, HBA 7, HBD 2, PSA 84.31, QED 0.37
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc21
InChIKey: CTZAMCKRTLXWKR-LBAUFKAWSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 2.51, HBA 7, HBD 2, PSA 105.56, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: USPYDUPOCUYHQL-KVHKMPIWSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 332.48, ALogP 3.78, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)NNC(=O)c2oc3ccccc3c2CN2CCOCC2)c1
InChIKey: JZXLXLWEHYNMNT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 424.46, ALogP 2.74, HBA 6, HBD 3, PSA 105.07, QED 0.54
Compound (SMILES): Cc1noc(-c2cc(-c3ccnn3C)nc3c2c(C)nn3-c2ccccc2)n1
InChIKey: BNSAGIAUIJRWQB-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 371.4, ALogP 3.49, HBA 8, HBD 0, PSA 87.45, QED 0.48
Compound (SMILES): CC(=O)NC(=O)CNC(=O)[C@@H](CO)NC(=O)C(CCCNC(=N)CCl)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN)C(C)C
InChIKey: HFSNSFJIBOGENX-KOEUNIHWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 2037.8
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C3CC3)cc2)n1
InChIKey: ZKPIXVRSCAJMSL-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.44, ALogP 3.32, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): Cc1cc(F)c2[nH]ncc2c1-c1c(N)c(=O)[nH]c2cc(Cl)cnc12
InChIKey: WKOSDUWUBGUPLX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.75, ALogP 3.15, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): O=C1c2ccc(OCCc3cccc(C(F)(F)F)c3)cc2-c2nc3nonc3nc21
InChIKey: ZOEANBVCHRJJQK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 extracted from IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.33, ALogP 3.86, HBA 7, HBD 0, PSA 91, QED 0.44
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2sccc2n1
InChIKey: LTOZQUVADDIGCT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 621.69, ALogP 7.08, HBA 10, HBD 0, PSA 91.08, QED 0.19
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cc(-n2ccc(Cl)n2)cnn1
InChIKey: NVQQLAGTDVCPIZ-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.86, ALogP 3.3, HBA 8, HBD 0, PSA 84.06, QED 0.5
Compound (SMILES): Cn1cnc2ccc(-c3nc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: NEMADKDJFVTOHB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 517.42, ALogP 4.31, HBA 9, HBD 1, PSA 99.75, QED 0.34
Compound (SMILES): Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC(=O)C6CCCC6)cc45)cc3C)c2n1
InChIKey: YNQNWDKJHQAQNE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 503.61, ALogP 7.46, HBA 6, HBD 2, PSA 89.03, QED 0.25
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(N5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: RMXZLYWUZFVFSH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 926.04, ALogP 4.76, HBA 13, HBD 2, PSA 171.75, QED 0.17
Compound (SMILES): CN1CCN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)CC1
InChIKey: GGUDMCQCOIYMQI-QMTRIVCPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 566.5, ALogP 2.99, HBA 9, HBD 3, PSA 116.56, QED 0.34
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CF)c2)cc(-c2ccn(C)n2)c1
InChIKey: WJUHOOMZACAYNI-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 504.61, ALogP 4.62, HBA 7, HBD 1, PSA 77.21, QED 0.34
Compound (SMILES): CN(C)Cc1nc(Nc2ncc(-c3cnc4cc(F)ccn34)c3cn[nH]c(=O)c23)ccc1C1CCOCC1
InChIKey: VCWJSFOYUFHSTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 514.57, ALogP 3.87, HBA 9, HBD 2, PSA 113.33, QED 0.35
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)c3cnc4ccccn34)CC2)c(C)c1
InChIKey: DHXIAOYVNKUHDX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.54, ALogP 2.45, HBA 6, HBD 0, PSA 74.99, QED 0.59
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)n2ncc(-c3cnn(C)c3C)c2n1
InChIKey: AVKNNJLWHPKLOM-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.51, ALogP 2.81, HBA 8, HBD 1, PSA 89.16, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2noc(C3CC(O)CN3CC3CCCCC3)n2)cc1
InChIKey: KLBUACRFMPUXHF-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 419.55, ALogP 3.04, HBA 7, HBD 1, PSA 96.53, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)Nc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: DOSDEKZIZVAEKC-QCUYGVNKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.39, ALogP 0.21, HBA 10, HBD 4, PSA 161.3, QED 0.37
Compound (SMILES): N#Cc1ccc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4cnccn4)ncc32)cc1
InChIKey: HOJIJFTWSOYISH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.91, ALogP 4.48, HBA 6, HBD 1, PSA 96.49, QED 0.42
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc3c2OCC(N)C3)n1
InChIKey: CGFGGYBZGWIWRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 378.44, ALogP 2.44, HBA 7, HBD 2, PSA 107.95, QED 0.72
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccccc4Cl)c3)sc12
InChIKey: YOUQFSCNSUYVBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 418.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.96, ALogP 6.18, HBA 4, HBD 4, PSA 98.91, QED 0.29
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCC2(CC1)OCCO2
InChIKey: FAWMBKMHHPPIFY-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 448.86, ALogP 3.97, HBA 6, HBD 0, PSA 68.96, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: CKUCIXOGJCKHPV-ZGPIURDRSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2133.26
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ncn2)ncc1F
InChIKey: NEWNFJJXVSTQGG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 678.68, ALogP 5.5, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): C[C@@H](Oc1ccc2ncc3c(c2c1)CCOC3)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: ZZTIEDAGFODKQY-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 4.89, HBA 5, HBD 1, PSA 72.92, QED 0.52
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3ccccc3n(CC3CC3)c2cn1
InChIKey: UZUNWDFSNIPGFD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 356.43, ALogP 3.92, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZYRMKMKDPLRKKC-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 500.75, ALogP 5.61, HBA 5, HBD 2, PSA 118.41, QED 0.34
Compound (SMILES): N#Cc1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3)n2)c(F)c1
InChIKey: WVSMCGPVNMVRDE-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 548.57, ALogP 5.77, HBA 7, HBD 1, PSA 110.26, QED 0.25
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(O)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: UDMVNLUNKHLYBY-ZMOGYAJESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 468.5, ALogP 1.45, HBA 11, HBD 2, PSA 163.4, QED 0.3
Compound (SMILES): CCc1nc(C2CCCCCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: TWWLVZLYUIINBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 611.76, ALogP 8.96, HBA 6, HBD 2, PSA 93.28, QED 0.18
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2/N=N/c2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c1
InChIKey: HTBYTZLROMXVKO-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 550.66, ALogP 6.98, HBA 7, HBD 1, PSA 84.75, QED 0.22
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1C2CNCC21)c1ncc(-c2ccccc2)[nH]1
InChIKey: HSHZZNHJXJDAKW-LJYGWVNYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.55, ALogP 3.63, HBA 4, HBD 3, PSA 86.88, QED 0.5
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2cccnc2)C1
InChIKey: HKHKJBJWDAHTNZ-KBOKOGPMSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 664.67, ALogP 4.26, HBA 7, HBD 3, PSA 149.37, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)NC(C)c1cccc2ccccc12
InChIKey: KHDFCIXDDKWNFL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 289.38, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](CCN(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: SYEOAAWGJHGTSD-AWCRTANDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 515.75, ALogP 4.47, HBA 6, HBD 1, PSA 45.55, QED 0.51
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-PSWAGMNNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL-2 (unknown origin) as assessed as inhibition constant
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: OFHCXJAJMJKIFU-KRWDZBQOSA-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 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 550.59, ALogP 5.36, HBA 9, HBD 2, PSA 123.3, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)c1ccccn1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: HVLKWDFMHHZYFS-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.54, ALogP 3.7, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): O=C(c1cnc(N2CCC2)s1)N1CCC2(CCOCC2)C1
InChIKey: XGBLXVJVLYYGLK-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 233.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 307.42, ALogP 2, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCC(F)(F)CC1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XXZYNRMRIZPWKC-OALUTQOASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.49, ALogP 3.27, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MRYQMGUQQZXSTJ-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 434.44, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XJRLJZWJJWQXHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.45, ALogP 2.41, HBA 6, HBD 1, PSA 123.61, QED 0.63
Compound (SMILES): NC(=O)[C@H](CCC(=O)N1CCCC1)NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: GBSVADVHQVJUMC-VXKWHMMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 591.73, ALogP 2, HBA 7, HBD 5, PSA 180.16, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(O)cc2)cc1
InChIKey: OXGHINRTZNSCPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 289.32, ALogP 3.11, HBA 4, HBD 3, PSA 87.43, QED 0.35
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1ccc(C#N)cc1)CO2
InChIKey: GNOPJFPTSIIAKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.39, HBA 4, HBD 0, PSA 62.56, QED 0.83
Compound (SMILES): O=C(NC1COCC1(F)F)N(Cc1ccncc1)C(F)F
InChIKey: DVAMCWVZFAXQFP-UHFFFAOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 307.25, ALogP 1.85, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(-c3ccccc3)cn2)c2ccccc21
InChIKey: CNFOIEIDNSFIQA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to CM5 sensor chip-immobilized human P-gp assessed as dissociation constant by SPR analysis
Measurement: Kd = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 341.41, ALogP 4.17, HBA 3, HBD 1, PSA 46.92, QED 0.61