lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(Cl)c(Cl)c4)cc3O2)cc1
InChIKey: CVOMOMIQYBSRCI-AVRDEDQJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.37, ALogP 6.46, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)CC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: GEPPIEWBLJNUDF-OLXHVFLNSA-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 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1800.06
Compound (SMILES): CC(C)c1cc(C(=O)NC[C@H]2CCN(CCc3ccc(Cl)c(Cl)c3)C2)on1
InChIKey: UZAGNYVVEIGYQI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.35, ALogP 4.4, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): c1ccc(-n2cnnn2)c(-c2cn(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: IYRUYYPHGNWMSJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 329.33, ALogP 1.79, HBA 8, HBD 1, PSA 102.99, QED 0.54
Compound (SMILES): CNC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: KHCDCDHOMHUDGY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 506.64, ALogP 2.96, HBA 8, HBD 3, PSA 111.3, QED 0.38
Compound (SMILES): CCCN(C/C=C/c1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
InChIKey: KMNNNCPLXWQXDG-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2L dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 4634 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.52, ALogP 3.72, HBA 6, HBD 2, PSA 71.61, QED 0.77
Compound (SMILES): c1ccc(-n2cnnn2)c(-c2cc(-c3ccc4[nH]ncc4c3)on2)c1
InChIKey: BPHCCRYAWIGODC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 329.32, ALogP 2.86, HBA 7, HBD 1, PSA 98.31, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCn3cncc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NCWYXMONGKYRJJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.37, ALogP 0.37, HBA 8, HBD 1, PSA 106.11, QED 0.55
Compound (SMILES): c1ccc(OC2CCN(c3nc(-c4cccnc4)nc4ccccc34)C2)cc1
InChIKey: PEPXCFIXQHXQLV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 368.44, ALogP 4.35, HBA 5, HBD 0, PSA 51.14, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: QTYJCGPVCVJIJK-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 542.43, ALogP 7.02, HBA 6, HBD 3, PSA 108.39, QED 0.22
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccc(Cl)c(Cl)c4)nn3)cc2oc1=O
InChIKey: KLMKJQBJJGPLEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 618.52, ALogP 5.71, HBA 8, HBD 1, PSA 102.49, QED 0.21
Compound (SMILES): COCc1csc(/C=N/NC(N)=S)c1
InChIKey: GNIPPTNZNVVILI-XCVCLJGOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate measured for 150 secs by spectrophotometric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 229.33, ALogP 1.06, HBA 4, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: PJXSMCSLFDETOU-GFCCVEGCSA-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 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.42, ALogP 4.02, HBA 7, HBD 1, PSA 107.36, QED 0.48
Compound (SMILES): COc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ILMMSCUFGYFLBL-OQKWZONESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 420.45, ALogP 1.35, HBA 8, HBD 3, PSA 149.18, QED 0.33
Compound (SMILES): COc1ccc(Nc2ncnc3sc(C(=O)O)cc23)c(OC)c1
InChIKey: FKKFIIUXYNSVDW-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 331.35, ALogP 3.15, HBA 7, HBD 2, PSA 93.57, QED 0.74
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIKey: UBNSABFEIYHZNC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 0.671 nM (pChEMBL 9.170000076293945)
Descriptors: MW 585, ALogP 3.17, HBA 7, HBD 1, PSA 100.43, QED 0.52
Compound (SMILES): COc1ccc(-c2c(Nc3ccc(N)nn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: BNOZGSIUGXEYPP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.55, ALogP 5.15, HBA 8, HBD 3, PSA 123.22, QED 0.29
Compound (SMILES): CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccc(Br)cc2)C[C@H]1C=C(Cl)Cl
InChIKey: USKADVQUDVUYMR-TYFHEEPYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of Escherichia coli BLR (DE3) ClpP using Abz-DFAPKMALVPYNO2 as substrate assessed as degradation of substrate peptide preincubated for 15 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: EC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 436.13, ALogP 4.11, HBA 4, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CN(CCOc1cc(COc2cccc(F)c2)on1)CC1CC1.Cl
InChIKey: BHMPIZBUHQYHSK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 320.36, ALogP 3.11, HBA 5, HBD 0, PSA 47.73, QED 0.71
Compound (SMILES): COc1ccc(-c2c(Nc3ccnc(OC)n3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: UTYSDKPNJYHDGF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.59, ALogP 5.86, HBA 8, HBD 2, PSA 106.43, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XRKBDFKMXWJQCK-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 = 1 nM (pChEMBL 9)
Descriptors: MW 366.43, ALogP 1.92, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): OCc1c(-c2cncnc2)c2cc(OC(F)(F)F)ccc2n1Cc1ccc(F)cc1F
InChIKey: ZMUIFLVCIFSNNA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.35, ALogP 4.82, HBA 5, HBD 1, PSA 60.17, QED 0.46
Compound (SMILES): NC(=S)c1cccc(-c2ccccc2O)c1
InChIKey: UOQRFNWFJUJVPK-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.3, ALogP 2.69, HBA 2, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): CC(O)C#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: VHIOBYUNOHKXFT-AXDSSHIGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.26, ALogP 2.1, HBA 5, HBD 3, PSA 93.17, QED 0.69
Compound (SMILES): N#CN1CCC(CC(=O)Nc2nnc(-c3ccccc3)s2)C1
InChIKey: ZFIXWRFMOBNIJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.39, ALogP 2.34, HBA 6, HBD 1, PSA 81.91, QED 0.88
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c2ccccc21
InChIKey: CFOJBQASOXEXDC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 422.49, ALogP 4.24, HBA 6, HBD 2, PSA 90.76, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)COC2
InChIKey: IPXOGQLVXYOOHU-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.37, ALogP 0.61, HBA 7, HBD 1, PSA 96.35, QED 0.79
Compound (SMILES): COP(=O)(Nc1nc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: CFGKBMKFQCQTCD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 534.54, ALogP 4.99, HBA 9, HBD 3, PSA 144.73, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cccs2)c2cccnc12
InChIKey: OMIQROAOCQTPHS-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 304.4, ALogP 3.33, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)cc1
InChIKey: MNSPKOTWEZIXHC-LKUDQCMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.95, ALogP 3.95, HBA 5, HBD 2, PSA 99.07, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(Cl)nc(N)nc32)cc1
InChIKey: DSRQVZMWIKVFFM-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 616.14, ALogP 2.51, HBA 10, HBD 3, PSA 165.56, QED 0.19
Compound (SMILES): CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)c1ccccc1
InChIKey: CXNXVUFJOWJCJJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 332.45, ALogP 4.95, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): COc1ccc(N(c2cccc3nc(Nc4c(C)cc(Cl)cc4OC)n(C)c23)C(C)C)cc1
InChIKey: WMCIXFXVIWSRFJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as inhibition of CRF-stimulated adenylate cyclase activity measured after 4 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 465, ALogP 6.84, HBA 6, HBD 1, PSA 51.55, QED 0.32
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1ccc2cccnc2c1-c1cccc(F)c1
InChIKey: QJVIWEDSVLYZMF-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 D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.42, ALogP 4.88, HBA 5, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: OKSVHXNYIFGJAB-ZDUSSCGKSA-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 = 6719 nM (pChEMBL 5.170000076293945)
Descriptors: MW 497.4, ALogP 4.23, HBA 6, HBD 1, PSA 94.47, QED 0.51
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OCC(C)(C)O)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: RXTBOWBIOOJHHA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.58, ALogP 3.72, HBA 8, HBD 2, PSA 102.32, QED 0.45
Compound (SMILES): NCc1cc2ccc(-c3ccccc3)cc2c(=O)[nH]1
InChIKey: FMHZEUQOODEFHV-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 6.5229997634887695)
Descriptors: MW 250.3, ALogP 2.65, HBA 2, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cc1
InChIKey: FUPGVPUTYHZXOM-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 30330 nM (pChEMBL 4.519999980926514)
Descriptors: MW 472.52, ALogP 6.69, HBA 5, HBD 0, PSA 52.71, QED 0.29
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)c5ccncc5)CC4)cc3n2)cc1Cl
InChIKey: WXUZVGQDABGRCN-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.95, ALogP 4.03, HBA 7, HBD 0, PSA 72.2, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(C(=O)NC45CC(C4)C5)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: LQMCMGCEWGAVGW-QVNFPYESSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.59, ALogP 3.63, HBA 7, HBD 1, PSA 96.25, QED 0.53
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IUTAFSDQLAFCQN-CDOCFMLASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 2782.41
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)c(O)c1
InChIKey: BFMYYVZWHWPYHO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 409.45, ALogP 4.74, HBA 5, HBD 3, PSA 90.62, QED 0.38
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCN(C)CC6)n5)CC4)cc3n2)cc1Cl
InChIKey: PLHIYETYPYMLBO-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.08, ALogP 3.54, HBA 10, HBD 0, PSA 74.5, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cc(NCC(=O)O)ccn2)S(=O)(=O)c2cccnc2)cc1.Cl
InChIKey: AGQWGWXLTCFGBM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.58, ALogP 3.66, HBA 6, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)CCCCCNC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: PWRRNOOHLCGNKZ-HCHOIUEFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-D-Tyr6-His5-GnRH from recombinant human GnRH receptor expressed in HEK293 cell membrane measured after 16 to 19 hrs by gamma counting method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1711.85
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2)CC1
InChIKey: GDVJGWBMSKROOI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 8.74 nM (pChEMBL 8.0600004196167)
Descriptors: MW 428.5, ALogP 2.25, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): CCCn1cc(-c2ccc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(=O)CCC(=O)O)cc2)cn1
InChIKey: XLKWKWLUPBFPPW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 608.1, ALogP 6.66, HBA 6, HBD 2, PSA 120.65, QED 0.19
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)[C@@H]2C(=O)Nc1ccc(OCc2ccccc2OC)cc1
InChIKey: RNCVXSNHCXEILI-VWLOTQADSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 3.76, HBA 6, HBD 1, PSA 89.99, QED 0.58
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(NC(=O)Cc4ccccc4)cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: BZGHWJAAOIXUKP-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.94, ALogP 5.5, HBA 4, HBD 2, PSA 79.26, QED 0.36
Compound (SMILES): Cl.Cl.O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LCPQCTBHZPMVFX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 8.73 nM (pChEMBL 8.0600004196167)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): NC(=S)c1cccc(-c2cc(CCC(F)F)c3cc[nH]c3c2)c1
InChIKey: BHTWQNAJGVABCM-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 330.4, ALogP 4.67, HBA 1, HBD 2, PSA 41.81, QED 0.67
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)cc1
InChIKey: OLVVWVXHBQTZRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 519.5, ALogP 7.73, HBA 5, HBD 1, PSA 51.95, QED 0.28
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc5ncccc5c4)ccc3s1)CCNC2
InChIKey: OQACEDRAAYEFEK-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 543.72, ALogP 5.45, HBA 8, HBD 3, PSA 88.17, QED 0.21
Compound (SMILES): COc1cc(OC)c(-c2cn3cnc(N4CCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: BKJJXFJDBPKTAC-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 = 99.6 nM (pChEMBL 7)
Descriptors: MW 477.97, ALogP 2.68, HBA 8, HBD 0, PSA 89.27, QED 0.54
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1F
InChIKey: NBNGPXZBEFVVPD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.87, ALogP 5.41, HBA 4, HBD 2, PSA 67.16, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: JFJWWAJBGKFRNF-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.44, ALogP 3.28, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): Oc1ccc(CCNCc2c(-c3ccc(Cl)cc3)nc3sccn23)cc1
InChIKey: VBPVUIWFTQBELO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.9, ALogP 4.75, HBA 5, HBD 2, PSA 49.56, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MPZGBPFOLXRJCP-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 = 1 nM (pChEMBL 9)
Descriptors: MW 546.41, ALogP 1.43, HBA 8, HBD 1, PSA 125.67, QED 0.41
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cc(Cl)cc(-c2cccs2)c1
InChIKey: COUZMLBYEUKPLX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.88, ALogP 3.83, HBA 4, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nc(-c4ccccc4)no3)n2)cc1
InChIKey: QEPMOQYFJVKPCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.48, ALogP 3.62, HBA 8, HBD 1, PSA 124.86, QED 0.52
Compound (SMILES): Cc1cc(-c2cccnc2)ccc1C(N)=O
InChIKey: XTUIUZURRUBTQT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 212.25, ALogP 2.16, HBA 2, HBD 1, PSA 55.98, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccc(NCc4ccncc4)nc23)cc1
InChIKey: FUEZLEQPLGYZOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 345.36, ALogP 3.1, HBA 6, HBD 2, PSA 92.41, QED 0.58
Compound (SMILES): CN1c2ccc(S(C)(=O)=O)cc2SC1NC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: JNJBTAQEJFLJDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.56, ALogP 3.58, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1
InChIKey: JMEPDOCHFSIAAG-QHCPKHFHSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.46, ALogP 3.63, HBA 5, HBD 2, PSA 80.04, QED 0.3
Compound (SMILES): O=C(O)COc1ccc(NCc2cccc(-c3ccccc3C(F)(F)F)c2)cc1F
InChIKey: YBZZWMVMQHZXIN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.37, ALogP 5.59, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): Cc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4c[nH]c5ccccc45)[nH]n3)cc2)cc1
InChIKey: ZVSMGINEHJBHCI-MUFRIFMGSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi5 cells using L-leucine 7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence microplate reader method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 449.51, ALogP 5.21, HBA 4, HBD 3, PSA 95.16, QED 0.24
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1cc[nH]c1-c1ccccc1
InChIKey: QXKMGTXPSSZLQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as CP55940-induced cAMP level by hit-hunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 4.09, HBA 2, HBD 1, PSA 58.93, QED 0.57
Compound (SMILES): COc1cc(-c2cc(-c3cc4ccccc4s3)cnc2N)cc(OC)c1OC
InChIKey: JZSMTKBEIHLPSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.48, ALogP 5.24, HBA 6, HBD 1, PSA 66.6, QED 0.5
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: XAAWCFKTKXQICU-IFMALSPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 632.67, ALogP 2.58, HBA 9, HBD 5, PSA 216.02, QED 0.05
Compound (SMILES): Nc1nc2c([C@@H]3O[C@H](CI)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
InChIKey: RVLXYPCRGBGJNP-GXTPVXIHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.15, ALogP -0.57, HBA 6, HBD 5, PSA 137.25, QED 0.34
Compound (SMILES): O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(C(=O)NC2CCCCC2)c1
InChIKey: BLRQIWDMFNAZDJ-NCELDCMTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 3.54, HBA 4, HBD 3, PSA 90.79, QED 0.7
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: HCXJTOQFTRXKTI-KUBAVDMBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.67, ALogP 7.11, HBA 3, HBD 1, PSA 63.24, QED 0.25
Compound (SMILES): C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2O)cs1
InChIKey: HJEZSDBKOZYSOE-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 341.39, ALogP 3.53, HBA 6, HBD 1, PSA 79.46, QED 0.72
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)c(Cl)c1
InChIKey: NOMGOMLLVWRKHB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 427.89, ALogP 5.69, HBA 4, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): CC(C)c1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: JYNIPVWGAYQBKS-FYZYNONXSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 expressed in Saccharomyces cerevisiae KYA1 assessed as yeast growth measured after 24 hrs
Measurement: EC50 > 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.5, ALogP 5.49, HBA 5, HBD 2, PSA 101.26, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cn1
InChIKey: BXRJVJRIKLUTJY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.45, ALogP 3.45, HBA 7, HBD 2, PSA 106.46, QED 0.32
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: YBTAYKPEYLOHDQ-OKUILHSMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in African green monkey COS7 cells assessed as increase in receptor transcriptional activity by luciferase reporter gene assay relative to WY-14643
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 358.48, ALogP 5.32, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): OCC1CC=C(c2ccc(O)cc2)CC1
InChIKey: MYAIQRNKPPZSBG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 204.27, ALogP 2.57, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): C[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)O)c3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
InChIKey: QDFHMMMQUODPHP-UWYNZWELSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.5, ALogP 4.44, HBA 6, HBD 2, PSA 115.97, QED 0.6
Compound (SMILES): Cc1c(C(=O)N(CC2COc3ccccc3O2)C(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UGLUQATVVPXELR-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.51, ALogP 2.44, HBA 7, HBD 1, PSA 102.34, QED 0.64
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4c(c3)OCCO4)ccc21.O=C(O)C(F)(F)F
InChIKey: GRUJUBIBVYPOPR-MFHXMFJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 529.64, ALogP 3.85, HBA 6, HBD 3, PSA 114.12, QED 0.45
Compound (SMILES): Cc1cccc(-c2nc(N)cc3c2CCCN3)c1C
InChIKey: DWOVZSYDAWWAOC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 253.35, ALogP 3.31, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NCC12CC3CC(C1)C(NC[C@H]1CC[C@H](O)CC1)C(C3)C2
InChIKey: PFXZPRPRJUKPGZ-DIRSZTFJSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 568.69, ALogP 5.73, HBA 7, HBD 4, PSA 105.89, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIKey: DQQLAGLXUSDXKU-CQSZACIVSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 381.46, ALogP 1.95, HBA 8, HBD 2, PSA 95.93, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GZXKPIIZSIIQAU-RRRCILPDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1679.91
Compound (SMILES): CN(C)CCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: VWGSDSSHJASNKM-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 554.64, ALogP 5.07, HBA 6, HBD 1, PSA 82.61, QED 0.33
Compound (SMILES): CCCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1
InChIKey: CYGKIANEXHVONT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 318.33, ALogP 0.53, HBA 6, HBD 4, PSA 116.22, QED 0.58
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccc(Br)c2)C1=O
InChIKey: WXIAVVMXPOYLLD-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.31, ALogP 1.75, HBA 5, HBD 2, PSA 126.64, QED 0.51
Compound (SMILES): CNC(=O)c1c(O)c(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2CC2)c1F
InChIKey: YVPZGFQMOJVHEN-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.74, ALogP 3.69, HBA 5, HBD 4, PSA 115.73, QED 0.47
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCC5CCN(C(=O)OC(C)(C)C)CC5)C4)cc3n2)cc1Cl
InChIKey: IVMJSCHTLCRUQX-NRFANRHFSA-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 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 570.13, ALogP 5.49, HBA 8, HBD 1, PSA 80.57, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIKey: IGJNZUNYEUMXLY-FQEVSTJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 151.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.45, ALogP 5.35, HBA 5, HBD 2, PSA 96.55, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3)cc2-c2ccc3nsnc3c2)n1
InChIKey: QFHQZWHRCVUVAB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.57, ALogP 5.36, HBA 7, HBD 1, PSA 68.52, QED 0.37