lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(F)ccc1[C@H]1COc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: CHRAUCNDVVWZEU-IXCJQBJRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 476.52, ALogP 4.99, HBA 5, HBD 1, PSA 65.72, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1
InChIKey: CICRCXIFCWESGJ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.53, ALogP 2.82, HBA 6, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1nc(Cn2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)n(C)c(=O)n4C)c2=O)c(C(F)(F)F)o1
InChIKey: WKNITJXZBVNDAS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.37, ALogP 1.25, HBA 10, HBD 1, PSA 134.26, QED 0.47
Compound (SMILES): c1ccc(COc2ccc3ccccc3c2CCC2CCNCC2)cc1
InChIKey: RSRMOOHUAYGBBF-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild type human KNa1.1 expressed in HEK293T cells by patch-clamp electrophysiology method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.49, ALogP 5.35, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: OKKVMFLCHNASBK-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 572.6, ALogP 3.89, HBA 10, HBD 1, PSA 128.66, QED 0.26
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VKKJIDLLLMIHFK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 3.71, HBA 4, HBD 0, PSA 66.69, QED 0.53
Compound (SMILES): CNC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: PRMULAWYZXPOTC-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 509.08, ALogP 3.68, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CC(C)CNC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: BDWRBHRBVYRWAP-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 535.47, ALogP 8.16, HBA 4, HBD 1, PSA 64.36, QED 0.23
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCn3[se]c4ccccc4c3=O)c3ccc(N(CC)CC)cc3[o+]c2c1
InChIKey: POUOEVNCAROYAB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate by colorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 667.69
Compound (SMILES): CC1COC2(C1)[C@H](C)n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C(=O)C2(C)C
InChIKey: XYBKMDPQILJSCL-TYGNYXHOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.48, ALogP 3.34, HBA 6, HBD 2, PSA 97.63, QED 0.73
Compound (SMILES): C[C@H]1CN(c2nc(Nc3ccc(O)cc3)nc3ccccc23)CCCN1
InChIKey: MZXNOYZAEVMSBY-AWEZNQCLSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.44, ALogP 3.27, HBA 6, HBD 3, PSA 73.31, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(C(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)CC2)cc1
InChIKey: MWKMJIONZLLNQG-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 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 554.65, ALogP 1.49, HBA 8, HBD 2, PSA 120.98, QED 0.49
Compound (SMILES): Brc1cn[nH]c1-c1cccnc1
InChIKey: QPQAWYNVLARCIB-UHFFFAOYSA-N
Target: PC4 and SFRS1-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: O75475
Assay: Binding affinity to N-terminal His10-tagged LEDGF/P75 PWWP domain (1 to 110 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for overnight by NMR analysis
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NC2CCCC2)cc1NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21
InChIKey: KYHPTOJQGSWRMM-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of recombinant ATAD2 bromodomain (unknown origin) by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.49, ALogP 0.75, HBA 9, HBD 2, PSA 129.25, QED 0.57
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: KFLXOIAAESNRHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 315.29, ALogP 2.33, HBA 5, HBD 4, PSA 142.88, QED 0.22
Compound (SMILES): CSc1ccccc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)F)c1C#N
InChIKey: UIWGJQWQSWSEGM-BETUJISGSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.49, ALogP 4.01, HBA 6, HBD 2, PSA 63.98, QED 0.74
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccncc3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: ZAQAOLAMDRZDEG-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DBQROYZGDIJRCV-BZSNNMDCSA-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 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 594.72, ALogP -1.02, HBA 9, HBD 7, PSA 239.32, QED 0.05
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)N[C@H]1CC[C@H](Oc4ccc(OCC(=O)O)cc4)CC1)(C3)C2
InChIKey: KHMUGWKIOOAYOD-KQVIGCHRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 470.61, ALogP 4.89, HBA 4, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): Nc1c(-c2cccc3c2CC(=O)N3)c2ncc(Cl)cc2[nH]c1=O
InChIKey: XJFRRVXIVYIQAN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of GST-tagged PKMYT1 (unknown origin) preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 5446 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.74, ALogP 2.32, HBA 4, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC2CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C2)(c2ccccc2)O3)c1F
InChIKey: UIZZBUWZCUSXID-OGCPZGQMSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 810.28, ALogP 4.62, HBA 10, HBD 3, PSA 169.6, QED 0.12
Compound (SMILES): O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(CC(F)F)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: SDFIRBRBOHQBNB-QFIPXVFZSA-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 593.61, ALogP 5.13, HBA 8, HBD 1, PSA 102.6, QED 0.26
Compound (SMILES): Cc1cc(OC2CNC2)ncc1-c1nc2c(OC3(C)CC3)ncnc2n1Cc1ccccc1
InChIKey: CLQIMGKLHFUGNP-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using dTTP as substrate incubated for 1 hr PPiLight inorganic pyrophosphate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 3.53, HBA 8, HBD 1, PSA 86.98, QED 0.47
Compound (SMILES): O=C(CCN1CCC(COc2noc3c(O[C@@H]4CCOC4)cccc23)CC1)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN1CCC(COc2noc3cccc(O[C@@H]4CCOC4)c23)CC1
InChIKey: UKCQSRWAKWBTFG-AWSIMMLFSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1181.4
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIKey: FEBSWJCBZPQTLD-YIPNQBBMSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 536.12, ALogP 4.42, HBA 5, HBD 3, PSA 88.05, QED 0.36
Compound (SMILES): O=C(NNC(=O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BPLVKTXNSGOTOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 571.99, ALogP 5.89, HBA 5, HBD 3, PSA 89.85, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5=COCCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: JWIPYJKFCPXAKC-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 521.67, ALogP 5.46, HBA 5, HBD 2, PSA 73.49, QED 0.34
Compound (SMILES): Cc1cc(-c2nc3c(F)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)ccn1
InChIKey: VBKZKBQYSHEYNK-IMSJWEGESA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 682.77, ALogP 7.57, HBA 7, HBD 1, PSA 96.07, QED 0.19
Compound (SMILES): COC1CCN(C(=O)NC(=O)CSC(=S)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CC1
InChIKey: RRJALCFHLCKDMX-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.68, ALogP 2.78, HBA 7, HBD 2, PSA 103.34, QED 0.56
Compound (SMILES): O=C(O)CCCN(c1cccc(F)c1)c1ccnc2ccc(-c3ccccc3)cc12
InChIKey: ZJAUGVDWNCOOND-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.45, ALogP 6.04, HBA 3, HBD 1, PSA 53.43, QED 0.41
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4F)n3)ccc2N1
InChIKey: WICOBZXIDYKDEL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 417.37, ALogP 4.48, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): Cc1cc(N2C[C@H]3C[C@@H]2CO3)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: HSJCMJNYLVLHPV-HZPDHXFCSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.41, ALogP 3.38, HBA 5, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc3c(NCCC4CCN(C(=O)C5=COCCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: POWXBQCDUASRPB-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 520.68, ALogP 6.94, HBA 4, HBD 2, PSA 70.25, QED 0.28
Compound (SMILES): CCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)=O)ns1
InChIKey: AOVZIPQHLXIGOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.42, ALogP 4.76, HBA 6, HBD 1, PSA 85.09, QED 0.62
Compound (SMILES): Cc1ccc(NC[C@@H]2CCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: BEQZYWMAYHHPTI-NQIIRXRSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.53, ALogP 4.8, HBA 3, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(C)=O)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: JBHQZCSUFWPTCV-KBXIRKQOSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in absence of light illumination
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 539.04, ALogP 5.1, HBA 8, HBD 2, PSA 127.04, QED 0.37
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)c(C2CCOCC2)s1
InChIKey: IXTSRBAEUUOTOE-LDADJPATSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.52, ALogP 4.66, HBA 7, HBD 3, PSA 115.47, QED 0.3
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(CC#N)c[nH]c3n1)CN(C)CC2
InChIKey: JQHPREOACRLCSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 546.66, ALogP 3.76, HBA 9, HBD 3, PSA 139.27, QED 0.3
Compound (SMILES): CCCc1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCN(C)CC2)c1
InChIKey: KALOCLSUNFZBRC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.37, ALogP 5.31, HBA 3, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): NOCC1CNCCO1
InChIKey: MCAZFBQYVVOPIU-UHFFFAOYSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 132.16, ALogP -1.13, HBA 4, HBD 2, PSA 56.51, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: XSWSYQHWGGMNGR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 87.69 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.39, ALogP 4.22, HBA 6, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): CN(C)CC1(COc2nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)nc(N3CCC[C@@](C)(O)C3)n2)CC1(F)F
InChIKey: GBDKDUSAIQEHRS-XQZUBTRRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 560.68, ALogP 2.41, HBA 11, HBD 2, PSA 127.66, QED 0.52
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A 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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CNc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: ASANMKNBNVEBPD-XBXARRHUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 297.31, ALogP 3.03, HBA 4, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): Cc1cc(C#Cc2ccc(F)cc2)cnc1NC(=O)c1cc(NC(=O)C2CC2)ccc1Cl
InChIKey: ZFIWAQXNKFBKQQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.9, ALogP 5.18, HBA 3, HBD 2, PSA 71.09, QED 0.54
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc2cc(C(=O)Nc3ccccc3N)ccc2c1
InChIKey: SBFFIPXGCPPYJM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 564.69, ALogP 8.33, HBA 5, HBD 3, PSA 89.27, QED 0.16
Compound (SMILES): C=CC(=O)N(c1cc(OC)c(Cl)cc1Cl)c1c(C#N)cnc2cc(OCCCN3CCCCC3)c(OC)cc12
InChIKey: FHPGLIOLMXMVMS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 569.49, ALogP 6.54, HBA 7, HBD 0, PSA 87.92, QED 0.2
Compound (SMILES): CSc1ccc(C[S+](C)[O-])cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: SXJMUODHIOKJSM-GNJWZHLCSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.6, ALogP 3.97, HBA 7, HBD 2, PSA 87.04, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3F)sc3c2CCOC3)cc1
InChIKey: DQGOJNHMHDSZCS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 343.35 nM (pChEMBL 6.460000038146973)
Descriptors: MW 559.59, ALogP 6.73, HBA 5, HBD 2, PSA 88.77, QED 0.23
Compound (SMILES): O=C1C([Se]c2ccccc2)=C([Se]c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: SKYWWMWKMFOALL-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to CM5 sensor chip-immobilized RANKL (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 497.31
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNC(C)(C)C(=O)O)cc1Cl
InChIKey: ZFEYTBYBRIZPJN-IHLOFXLRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 565.11, ALogP 7.99, HBA 4, HBD 2, PSA 82.35, QED 0.2
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OCCOCCOCCOCCNC(=O)CCc4ccc5n4[B-](F)(F)[N+]4=C(C)C=C(C)C4=C5)cc(C(C)(C)C)c3)c2C)c1
InChIKey: GUHKLGGMTNEALM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL-probe from GST-tagged PXR LBD (unknown origin) assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 859.78
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)C2CC2)CC1)c1cnc2ccccn12
InChIKey: GQNDLNWSTYQHRY-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 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.43, ALogP 0.63, HBA 6, HBD 0, PSA 74.99, QED 0.74
Compound (SMILES): CCN1C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](OC)C1
InChIKey: NSYPERAWNNGGMJ-GJZGRUSLSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 321.81, ALogP 2.27, HBA 3, HBD 2, PSA 57.36, QED 0.91
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(Br)cc3)c([N+](=O)[O-])c2o1
InChIKey: SIBYPVAFIBIRFL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.16, ALogP 5.06, HBA 5, HBD 0, PSA 82.58, QED 0.32
Compound (SMILES): CN1CCC(Oc2cc(CO)ccc2Cc2ccccc2)CC1
InChIKey: MKFAPJMCIMEGOE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 311.43, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3cc(F)c(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: XEHAYCSVIKFKCX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 537.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 559.59, ALogP 6.73, HBA 5, HBD 2, PSA 88.77, QED 0.23
Compound (SMILES): CNC[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)C[C@H]1Cc2ccccc2N1C(=O)c1cncc(C)c1
InChIKey: JIBWAXZBJZGZRL-JWQCQUIFSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 491.04, ALogP 4.29, HBA 4, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): O=C(c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1)N1CCCC1
InChIKey: LOFRKWITXLPDSG-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 533.46, ALogP 8.01, HBA 4, HBD 0, PSA 55.57, QED 0.24
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: MKFCJBKUPNNJCC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 971.22, ALogP 6.01, HBA 14, HBD 3, PSA 187.48, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: FBYNZZJOKWOURS-WDKFKKBCSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at recombinant human GLP-2R overexpressed in HEK293 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 3549
Compound (SMILES): CCOC(=O)N1CCC(NC(=S)Nc2ccccc2)CC1
InChIKey: XRAZUPHSHPQQPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 307.42, ALogP 2.59, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccccc2Br)c2ccccc21.[Br-]
InChIKey: FWUBLJNDCSTUMZ-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 236.05 nM (pChEMBL 6.630000114440918)
Descriptors: MW 676.48, ALogP 8.21, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): CC1(C)O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BGUOXUNUMIBNRQ-JKIFEVAISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 481.29, ALogP 2.07, HBA 8, HBD 3, PSA 105.32, QED 0.49
Compound (SMILES): c1cc(C2CC2)c(C2CNCCO2)s1
InChIKey: NRETWSFIDNAOCH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 2913 nM (pChEMBL 5.539999961853027)
Descriptors: MW 209.31, ALogP 2.29, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Cc1cc(=O)n(-c2cc(F)ccc2F)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1
InChIKey: XPSGMFRLHAIXFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Fluorescein-Poly GT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 566.5, ALogP 3.61, HBA 8, HBD 3, PSA 138.68, QED 0.32
Compound (SMILES): CC(C)CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ncccc2C#N)N=C(c2ccccc2)c2ccccc21
InChIKey: LZQZHELXAOEOAN-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 585.72, ALogP 4.08, HBA 8, HBD 3, PSA 139.58, QED 0.35
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](CC(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCN1CCOCC1
InChIKey: HFYAGBUHUFLUGN-QKDODKLFSA-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 509.74, ALogP 3.65, HBA 7, HBD 1, PSA 54.78, QED 0.55
Compound (SMILES): COCCNc1nnc2c3ccc(-c4c(C)noc4C)cc3n(C(c3ccccn3)C3CCOCC3)c2n1
InChIKey: NMFBXBXKPJGXEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 513.6, ALogP 4.72, HBA 10, HBD 1, PSA 113.01, QED 0.29
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC(COC)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: IIWVQXRDHVWQQW-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 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 683.69, ALogP 2.56, HBA 12, HBD 2, PSA 150.43, QED 0.27
Compound (SMILES): Cc1ccc(C2CCCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCOC[C@@H]4C)n3)CC2)c1
InChIKey: GTTWWPDWYKQMND-FQEVSTJZSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.66, ALogP 4.08, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): COc1ccc(-c2cc3ccc4ccccc4c3oc2=O)cc1
InChIKey: LADKNORIBGNAOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate by amplex red staining based fluorometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 302.33, ALogP 4.62, HBA 3, HBD 0, PSA 39.44, QED 0.4
Compound (SMILES): CCC(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: UYXXBEQJNRQGNG-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.37, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.68
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1CCN(CCc2ccccc2)CC1
InChIKey: QCIHPBOCLYRZAP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-PTZ from S1R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 352.48, ALogP 3.15, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1CC(=O)Nc1ccc(Br)cc1F
InChIKey: UUGITSJORWLJGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to recombinant N-terminal his-tagged human CDK2 measured after 240 secs by surface plasmon resonance analysis
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.24, ALogP 4.71, HBA 5, HBD 1, PSA 73.47, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])C(O)(c1ccc2c(c1)[nH]c(=O)c1ccc(-c3cccc(-n4c(=O)[nH]c5c(F)cccc5c4=O)c3C)n12)C([2H])([2H])[2H]
InChIKey: SPXMURTUIANLIL-XERRXZQWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 510.53, ALogP 4.12, HBA 6, HBD 3, PSA 112.36, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LUYBUBWEVGXIOJ-SRVKXCTJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of CTSB (unknown origin) incubated for 2 hrs
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.44, ALogP -0.38, HBA 4, HBD 6, PSA 157.4, QED 0.17
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCCCCCC(=O)NO
InChIKey: RYDDDQFTVJBBMF-FFTQGQHLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 534.57, ALogP 2.89, HBA 10, HBD 3, PSA 152.34, QED 0.09
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1c(-c2ccc(F)cc2)nc2occn12
InChIKey: LIMQPTKJNXONNM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.38, ALogP 3.63, HBA 4, HBD 1, PSA 59.54, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ncc(-c2ccccc2)s1
InChIKey: HMRCOPRGYUSGEQ-RIYZIHGNSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.4, ALogP 3.77, HBA 6, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccccc4OCC)CC3)cc2)C1=O
InChIKey: WLJYHATWMFJXBQ-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 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 449.58, ALogP 4.63, HBA 6, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)Oc1ccc(N(C)N=O)cc1)OCC3
InChIKey: YMWNFIHEAZVLNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.5, ALogP 5.02, HBA 5, HBD 1, PSA 83.99, QED 0.25
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1cccnc1
InChIKey: ZBEDIAIAAVITRB-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.6, ALogP 3.15, HBA 11, HBD 1, PSA 141.55, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIKey: AYBJCBZOQGQNFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 587.58, ALogP 4.05, HBA 9, HBD 0, PSA 106.86, QED 0.32
Compound (SMILES): CCc1nc(C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: OPKPTYPBMIHVAT-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 = 2875 nM (pChEMBL 5.539999961853027)
Descriptors: MW 547.6, ALogP 6.97, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3ccc(O)cc3)cc2o1
InChIKey: IKCNMXUCJQDXFX-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 335.28, ALogP 4.13, HBA 4, HBD 2, PSA 62.47, QED 0.71
Compound (SMILES): COc1cccc2c(N3CCC(O)(CNS(N)(=O)=O)CC3)ncnc12
InChIKey: QPFLEGISFDUSPW-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 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 367.43, ALogP -0.24, HBA 7, HBD 3, PSA 130.67, QED 0.66
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): CC1(CN)CCN(c2nc3ccc(Sc4ccnc(N)c4Cl)nc3s2)CC1
InChIKey: FEVNTYRSAVVGCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 266.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421, ALogP 4.04, HBA 8, HBD 2, PSA 93.95, QED 0.66
Compound (SMILES): CC[C@@H](C)C[C@H](C)C(=O)c1c(O)nc(OC)c(OC)c1O
InChIKey: UQWHXKHYKUVKKD-BDAKNGLRSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 297.35, ALogP 2.77, HBA 6, HBD 2, PSA 88.88, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VYGPJLPGIKWAFF-XHPANXIASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of MC3R (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): Cc1ccc(NC2CCN(C[C@H]3CCCN3)CC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: LXYJMGNZIFSCQM-ATIYNZHBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.66, ALogP 5.27, HBA 4, HBD 3, PSA 56.4, QED 0.44
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HRVKBBLPMYHCJH-IRJOAOCJSA-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 735.01, ALogP 3.45, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIKey: GZOYPDCLMBWTRX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 417.87, ALogP 3.29, HBA 6, HBD 1, PSA 85.6, QED 0.52
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-c5cocn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: OLXWHWPKDFEMIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 497.47, ALogP 4.35, HBA 8, HBD 0, PSA 102.83, QED 0.33
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1F
InChIKey: NBKOPWJGGRJXAD-YPBCMHDJSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant incubated for 30 mins by fluorescence assay
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 484.57, ALogP 4.66, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: LXJKGFKKGCUVOB-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 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 559.95, ALogP 6.32, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(NC(=O)/C=C/c5ccccc5)c4)n3)cc2)CC1
InChIKey: UYODTNGFLNOJIT-XNTDXEJSSA-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 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 568.08, ALogP 5.94, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cn2)c1
InChIKey: QYMGSEFHUBZBNC-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.41, ALogP 2.46, HBA 6, HBD 1, PSA 80.48, QED 0.75