lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCC(C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: IUGFRSHEZUIDNH-NCQYJYCGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 726.96, ALogP 6.79, HBA 6, HBD 3, PSA 165.66, QED 0.07
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CO)C(F)F)c3cc(CO)ccc23)c1
InChIKey: NUMIBRPRBFMJLZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.46, ALogP 3.31, HBA 4, HBD 3, PSA 71.41, QED 0.54
Compound (SMILES): Nc1nc(-c2ccc(O)c(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: SBZNVVOMIFOEIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 335.32, ALogP 1.54, HBA 8, HBD 3, PSA 118.67, QED 0.48
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)CCc1ccccc1)C(=O)O
InChIKey: IXFAGPXZKNFPLS-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 603.68, ALogP 2.61, HBA 8, HBD 4, PSA 159.19, QED 0.2
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3n2)cc1Cl
InChIKey: MOEXEKFANLRZAU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 551.11, ALogP 2.92, HBA 8, HBD 0, PSA 82.86, QED 0.36
Compound (SMILES): Cc1cccc(C)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: WVODFVISVVCRQU-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.45, ALogP 1.6, HBA 6, HBD 4, PSA 121.17, QED 0.43
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C(=O)O
InChIKey: WTHBJALIKBEJDG-KNBZMSCYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 497.4, ALogP 5.59, HBA 4, HBD 2, PSA 83.69, QED 0.27
Compound (SMILES): CC(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: HIAXZCQQMOCVFJ-XHLFLETQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 7.24, HBA 6, HBD 3, PSA 100.28, QED 0.16
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Cc3cccc(OC(F)(F)F)c3)cnc21
InChIKey: SXWVPTAKECVSNK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 533.93, ALogP 4.21, HBA 7, HBD 1, PSA 86.35, QED 0.37
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5nnc(C(F)(F)F)o5)cc4)c12)CCC3
InChIKey: UUOWINDICUBEPA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 443.39, ALogP 3.07, HBA 8, HBD 2, PSA 124.75, QED 0.5
Compound (SMILES): CCCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1Cl
InChIKey: YPXDMVURRXDAIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 486, ALogP 3.36, HBA 6, HBD 2, PSA 118.28, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(C)cc1C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: JODJFBHWUMZHSD-JDQUGQFXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1525 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1709.03
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(Cn3c4ccccc4c4ccccc43)on2)cc1
InChIKey: XYUFOHCGCWFZAK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 440.46, ALogP 3.88, HBA 6, HBD 3, PSA 109.39, QED 0.27
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(CC(=O)O)cc3)sc2n1
InChIKey: ZSVMAHCKAXAIFE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.45, ALogP 2.79, HBA 5, HBD 3, PSA 105.31, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSCc2cccc(c2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: GFVWKEHIWYARJU-MRQSDTCISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1828.99
Compound (SMILES): CCN(CC)c1nc(-c2ccncc2)nc2cnccc12
InChIKey: PGOCRNZIASOKRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 279.35, ALogP 2.93, HBA 5, HBD 0, PSA 54.8, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)cc2)c1
InChIKey: OAICBADCKDBOKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.47, ALogP 4.85, HBA 8, HBD 2, PSA 113.06, QED 0.41
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: RIDRYJPRUPTPPR-OPZSDVTISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1605.8
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccc4)cn3)cc2)ccn1
InChIKey: NVXJJEZQQMBVPB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.46, ALogP 5.3, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=C(NO)C(c1ccc(-c2cnc(C3CC3)nc2)cc1)c1ccccc1F
InChIKey: PNPXZSIZLIBULX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 363.39, ALogP 3.8, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C)nc(C)cc3s1)CCNC2.Cl.Cl
InChIKey: BILGMGMUMRFUBQ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 445.61, ALogP 3.25, HBA 8, HBD 3, PSA 88.17, QED 0.46
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3c[n+]([O-])ccc3s1)CCNC2
InChIKey: RWXPATYSGUNJBG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.44, ALogP 2.26, HBA 6, HBD 2, PSA 80.96, QED 0.55
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)C1.O=C(O)C(F)(F)F
InChIKey: VJWMLJWYOQDSSD-BSQZFJAESA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 493.4, ALogP 2.81, HBA 5, HBD 3, PSA 110.43, QED 0.51
Compound (SMILES): CN(Cc1cc(=O)c(O)co1)c1ccc(F)cc1
InChIKey: CJIXIDQTMZSIAA-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 249.24, ALogP 2.12, HBA 4, HBD 1, PSA 53.68, QED 0.9
Compound (SMILES): COC(=O)c1sc2nc3ccccc3cc2c1N
InChIKey: VPTFPLOAHPWQAK-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 258.3, ALogP 2.82, HBA 5, HBD 1, PSA 65.21, QED 0.68
Compound (SMILES): O=C(c1ccccc1OCc1ccccc1)n1nc(OCCN2CCCC2)c2ccccc21
InChIKey: GTCHDYHVJONDDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 4.78, HBA 6, HBD 0, PSA 56.59, QED 0.39
Compound (SMILES): Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4F)no3)cc12
InChIKey: VKVWPZOCWTYVPA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.32, ALogP 4.6, HBA 5, HBD 1, PSA 89.36, QED 0.58
Compound (SMILES): CCn1cncc1-c1c[nH]c2cc(F)c(Cl)cc12
InChIKey: DQVIHWPSXIBDJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 263.7, ALogP 3.84, HBA 2, HBD 1, PSA 33.61, QED 0.75
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1
InChIKey: HXMFOKMPLQPBHW-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.51, ALogP 3.97, HBA 6, HBD 1, PSA 61.61, QED 0.38
Compound (SMILES): CCOC(=O)CN(C(=O)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(Cl)cc1
InChIKey: IZRGUYJFRBICNY-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 571.44, ALogP 6.37, HBA 6, HBD 2, PSA 113.01, QED 0.24
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(C(C)(C)C)nnn3C3CCNCC3)n2)c1
InChIKey: UEYSDZSVXOFXFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 4.37, HBA 7, HBD 1, PSA 77.75, QED 0.69
Compound (SMILES): NCc1cc2cc(-c3ccc(OCc4ccccc4)nc3)ccc2[nH]1
InChIKey: FXOPHRPQZJUVRS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.4, ALogP 4.27, HBA 3, HBD 2, PSA 63.93, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(F)cc3Cl)ncnc2cc1OCCOCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: VBSAUYYXDSRILF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 12.93 nM (pChEMBL 7.889999866485596)
Descriptors: MW 604.98, ALogP 2.9, HBA 13, HBD 2, PSA 177.68, QED 0.11
Compound (SMILES): CCCCc1nc(C(C)C)c(CC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: RESVPBYRMLCLRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 516.6, ALogP 4.48, HBA 8, HBD 1, PSA 120.08, QED 0.31
Compound (SMILES): N#Cc1c(/N=C/c2cccnc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: NMTVGDDVOYKQAB-DHRITJCHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.3, ALogP 4.47, HBA 5, HBD 1, PSA 83.07, QED 0.62
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: JKZKKHVTLCFCGS-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 9.31 nM (pChEMBL 8.029999732971191)
Descriptors: MW 522.65, ALogP 3.77, HBA 8, HBD 3, PSA 119.92, QED 0.46
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1O
InChIKey: HAWQFTQKDAUJNE-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 305.33, ALogP 2.16, HBA 3, HBD 4, PSA 73.39, QED 0.51
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccc5[nH]ncc45)cc3s1)CCNC2
InChIKey: HASLBULJCGESSS-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 532.7, ALogP 4.78, HBA 8, HBD 4, PSA 103.96, QED 0.2
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCCCO)cc21
InChIKey: NSQDKNLYTBXFAD-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.49, ALogP 4.1, HBA 5, HBD 2, PSA 67.51, QED 0.44
Compound (SMILES): NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2)s1
InChIKey: HHFKNJQDPUOHBJ-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 494.62, ALogP 3.2, HBA 7, HBD 3, PSA 132, QED 0.4
Compound (SMILES): Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S1
InChIKey: LJGZDRTVFZHIGJ-PFONDFGASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.73, ALogP 4.62, HBA 4, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): N#Cc1cc(Cl)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2nccn2c1)C1CCC1
InChIKey: DXRFGHOVDBANNX-APVGTODLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 479.97, ALogP 6.72, HBA 4, HBD 1, PSA 78.39, QED 0.25
Compound (SMILES): COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)(C)C(=O)O
InChIKey: FKICEOYGRQBDCT-BQYQJAHWSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.42, ALogP 2.73, HBA 6, HBD 3, PSA 128.2, QED 0.65
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cccnc3)cc2)C2CCN(Cc3ccc(O)cc3)CC2)cc1
InChIKey: PJFJRTVPXPGIOV-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 547.74, ALogP 7.49, HBA 4, HBD 1, PSA 56.67, QED 0.2
Compound (SMILES): CCn1c2ccc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)cc2c2cc(C(F)(F)F)ccc21
InChIKey: PHYGEUVVGTUXNW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 495.5, ALogP 6.5, HBA 5, HBD 1, PSA 69.28, QED 0.29
Compound (SMILES): Cc1cccc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)c1
InChIKey: OGDDOHOIFPXDQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 485.66, ALogP 4.54, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1
InChIKey: AESYQTVRBHFCEN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.43, ALogP 3.77, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MXEFHXQQJVZIHV-IBGZPJMESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 495.58, ALogP 4.17, HBA 7, HBD 3, PSA 119.83, QED 0.36
Compound (SMILES): O=C(O)CCOCCOCCOCCOCCOCCOCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: BEXCILIOHVTRKA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 694.87, ALogP 3.16, HBA 13, HBD 4, PSA 158.73, QED 0.09
Compound (SMILES): CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCN(C#N)C1
InChIKey: BIQXPJGQFWBCTN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 305.38, ALogP 2.98, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): CCN(c1cccc(C(F)(F)F)c1)c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1
InChIKey: IPERJOIIXBXGGP-GJZGRUSLSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.38, ALogP 4.17, HBA 5, HBD 1, PSA 79.73, QED 0.69
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccccc1)C3
InChIKey: BTJZESDMZLYDEY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 481.6, ALogP 3.46, HBA 7, HBD 0, PSA 81.5, QED 0.42
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC3(c4cnc(N)nc4)CC3)c(O)c(F)c2Br)C1=O
InChIKey: DJDCDDOGRQIZRV-XGICHPGQSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.33, ALogP 3.44, HBA 8, HBD 2, PSA 118.64, QED 0.61
Compound (SMILES): CC(Oc1ccc(Oc2ccc(F)cc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: RATTVQOEFBUCDG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 452.87, ALogP 4.96, HBA 7, HBD 0, PSA 79.13, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(C)(c2cc(O)n3nc(C)c(-c4ccc(C(F)(F)F)cc4)c3n2)CC1
InChIKey: RPHKHMIFCAQGTB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells coexpressing M5 receptor assessed as reduction in TRPC4-mediated calcium influx by fluorescence method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.47, ALogP 4.94, HBA 6, HBD 1, PSA 79.96, QED 0.6
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(SC4CCCC4)ccc3s1)CCNC2
InChIKey: KVBKNCRNHHMLCN-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.76, ALogP 6.03, HBA 7, HBD 3, PSA 66.05, QED 0.35
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC(CO)COC(=O)C(C)(C)C)cc3)n(C)c2c1
InChIKey: HAKSNRJXMOGMDS-FIWHBWSRSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 621.15, ALogP 4.15, HBA 9, HBD 2, PSA 141, QED 0.3
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6cccc(Cl)c6)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: LHMNNDQSWDFXOS-KJHAQDOSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.32, ALogP 8.91, HBA 3, HBD 4, PSA 111.56, QED 0.12
Compound (SMILES): COCn1cc2c(n1)C(=O)N(C)C1(CC1)c1ccc(-c3ccc(F)nc3)cc1-2
InChIKey: ZUMVAQQTFYFCPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGluR3 expressed in HEK293 cells assessed as increase in glutamate-induced calcium mobilization preincubated for 10 mins followed by glutamate addition and measured for 3 mins by Fluo4-AM dye based FLIPR assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 378.41, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccc(C(=O)N5CCN(C)CC5)c4)cc3s1)CCNC2
InChIKey: ZLHVRICFZPFKFB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 618.83, ALogP 4.29, HBA 9, HBD 3, PSA 98.83, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(-c3nc4c(NNCCCNC(=O)C5CCCCC5)c(C(N)=O)cnc4[nH]3)cc2)cc1
InChIKey: UPTOVWHBPYWOJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.66, ALogP 4.4, HBA 7, HBD 5, PSA 147.05, QED 0.14
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3ccccc3)csc12
InChIKey: GQXOPCNSCXMGKK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.36, ALogP 4.69, HBA 7, HBD 2, PSA 98.72, QED 0.39
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: RNNKZQWFHJOWDN-UZPTXCMLSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 7.67 nM (pChEMBL 8.119999885559082)
Descriptors: MW 999.09, ALogP 8.92, HBA 10, HBD 4, PSA 182.98, QED 0.03
Compound (SMILES): CC(C)(CO)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: DCIPFXLSLUFVQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.35, ALogP 2.27, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): CCC(Oc1ccc(-c2nnc(CCc3ccc(OC)cc3)n2Cc2ccccc2)cc1)C(=O)Nc1cnn(C)c1
InChIKey: UCXYZCNSKYIILV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.66, ALogP 5.32, HBA 8, HBD 1, PSA 96.09, QED 0.23
Compound (SMILES): COc1ccncc1-c1cc(C(=O)/N=c2\[nH]c3ccccc3n2CC(C)(C)O)ccn1
InChIKey: QWYLFZROSUGBFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as decrease in phosphorylation of ULight-poly-GT using poly-GT as substrate in presence of ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.47, ALogP 2.95, HBA 6, HBD 2, PSA 105.39, QED 0.52
Compound (SMILES): COC(=O)c1cccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)c1
InChIKey: CCCRNOJXBNWALH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 526.42, ALogP 7.72, HBA 6, HBD 0, PSA 70.79, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCc2ccc(F)cc2)c2cccnc12)c1ccccn1
InChIKey: VZTHKYFATJHBMK-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.47, ALogP 4.35, HBA 4, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cnc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIKey: FBDXQIKRZIKGJQ-RUZDIDTESA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes pre-incubated for 20 mins before PNP-butyrate substrate addition and measured after 30 mins by surrogate substrate assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 488.54, ALogP 4.91, HBA 5, HBD 1, PSA 71.25, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(O)c(C(=O)OCC)cc1O
InChIKey: UQOUOXLHXPHDHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 1.45, HBA 6, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): Fc1cccc2c1C1=NCCCN1C(=S)S2
InChIKey: BTPDQXGJSLTUTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCNC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: QUZXKNPZBHDUPF-XFMTZIDLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1844.66
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(C)nc4OC)ccc3s1)CCNC2
InChIKey: XUTIGKDGYXPUPW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 537.71, ALogP 4.61, HBA 9, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(C3CCOCC3)nn12
InChIKey: BSEIHLXCCNOPGX-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 450.88, ALogP 4.81, HBA 6, HBD 1, PSA 102.53, QED 0.35
Compound (SMILES): Cc1ccc(CN2C(=O)N(C3CCCCC3)C(=O)C2CCC(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: CKGJMMGBDKAPNT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 492.58, ALogP 4, HBA 5, HBD 3, PSA 119.05, QED 0.29
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(Cl)c3)cnc21
InChIKey: GYZGPNMPAXBNGH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 487.34, ALogP 3.56, HBA 8, HBD 1, PSA 99.24, QED 0.43
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CC5)CC4)cn3)nccc12
InChIKey: XIMIJJARGYSDBU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.43, ALogP 2.09, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: VWJNHXYHYTTWSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 526.69, ALogP 3.14, HBA 8, HBD 1, PSA 94.66, QED 0.41
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC(C)CC4)CC1
InChIKey: PEDDWLGQRXNJMB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.95, ALogP 4.32, HBA 4, HBD 0, PSA 62.74, QED 0.73
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cc3c(=O)oc4ccccc4c3n2)c(C(C)C)c1
InChIKey: TZOZDSJZCHEPAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.58, ALogP 5.75, HBA 6, HBD 0, PSA 82.17, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN1CCCC1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: VFQHXJXQLQBQMU-ZHAIKXSGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 966.15, ALogP -1.03, HBA 12, HBD 12, PSA 346.26, QED 0.03
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1ccc(-c2ccccc2)cn1
InChIKey: VVRWBRLKHNEVFH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 336.82, ALogP 4.37, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2cccc(Cl)c2)cc1
InChIKey: CZKXBPRLBHIVAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.92, ALogP 2.31, HBA 6, HBD 1, PSA 107.52, QED 0.66
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccc(F)cc3)nc2n1
InChIKey: PAYNDDGHXKXNSW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 18510 nM (pChEMBL 4.730000019073486)
Descriptors: MW 463.59, ALogP 4.36, HBA 8, HBD 1, PSA 61.59, QED 0.43
Compound (SMILES): COc1cc2c(Nc3ccc(C)c(Br)c3)ncnc2cc1OCCOCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: MIEFOWWVTPYZSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 645.47, ALogP 3.18, HBA 13, HBD 2, PSA 177.68, QED 0.1
Compound (SMILES): O=C(NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)Nc1ccccc1
InChIKey: UYZCZTCFRVEMAO-HKWRFOASSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 519.61, ALogP 5.56, HBA 7, HBD 3, PSA 120.33, QED 0.21
Compound (SMILES): CNC(=O)CCC(CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1
InChIKey: VZZSMDAIIRSGOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 453.63, ALogP 4.85, HBA 5, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)ccc1CN
InChIKey: WACYIZDLHZRJIP-AANQFLQQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 500.6, ALogP 2.75, HBA 7, HBD 2, PSA 115.37, QED 0.49
Compound (SMILES): Clc1ccc2nc(-c3cccc(N4CCc5ccccc5C4)n3)[nH]c2c1
InChIKey: NPCWVGZQSDZVHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated with enzyme for 20 mins followed by addition of Rh-EVNLDAEFK-Quencher as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 360.85, ALogP 4.84, HBA 3, HBD 1, PSA 44.81, QED 0.56