lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2C#N)c1
InChIKey: PRYWYASNMDBWDR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 390.47, ALogP 3.59, HBA 6, HBD 2, PSA 87.04, QED 0.71
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3F)cc2)nc2cnccc12)C(N)=O
InChIKey: LACMSNCHWBQXEK-HXUWFJFHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.91, ALogP 5.3, HBA 5, HBD 2, PSA 104.69, QED 0.41
Compound (SMILES): C=C1CCCC2C1(C)CCC(C)C2(C)CCC1=CC(=O)OC1O
InChIKey: OSIVSEZZEFZSDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based ELISA
Measurement: IC50 = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 318.46, ALogP 4.37, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): N[C@@H](CCn1cc(-c2ccccc2)nn1)Cc1cc(F)c(F)cc1F
InChIKey: RIBLPXIKGUSTES-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 346.36, ALogP 3.32, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): COc1cnc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2c1
InChIKey: JNWKLMYQUMIELA-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.34, QED 0.89
Compound (SMILES): CC1CC(Nc2ncnc3[nH]ccc23)CN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIKey: XIGRRDNBWBKDPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.34, ALogP 4.03, HBA 5, HBD 3, PSA 85.94, QED 0.57
Compound (SMILES): COc1cc2c(Nc3cccc(/C=C/C(=O)NO)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: TZKQSNHUWVISSS-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.54, ALogP 3, HBA 9, HBD 3, PSA 118.07, QED 0.17
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1nccs1
InChIKey: FIIBXWXZJYUTGC-UHFFFAOYSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae DapE
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.39, ALogP 1.85, HBA 8, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): COc1ccc([C@H]2CCN(c3ccnnc3)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SMWAXAPTBWGUEQ-YADHBBJMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 437.93, ALogP 4.32, HBA 5, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): CCC(/C=C1\SC(/C=C\C/C=C/c2ccccc2)=CN1CC)=C\c1sc2ccc(C)cc2[n+]1CC.[I-]
InChIKey: KVTLNXKQFLESBT-NGHABTCZSA-M
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein assessed as dissociation constant by fluorometric method
Measurement: Kd = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.77, ALogP 8.72, HBA 3, HBD 0, PSA 7.12, QED 0.27
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c1
InChIKey: KCCGWERZWWVFRY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells by Dual-Glo luciferase assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.45, ALogP 5.04, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2cccc(N)c2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: UZKDPUSRNCHICC-UHAWNKIKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.47, ALogP -3.42, HBA 12, HBD 7, PSA 215.51, QED 0.16
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3cc4ccccc4cn3)C3CCN2CC3)c1
InChIKey: KHRMJWYROCGIKU-IRLDBZIGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 345.45, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: XNAKXLRXFMCFJH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.5, ALogP 4.57, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4cccc(Cl)c4)cs3)cs2)cc(OC)c1
InChIKey: UTRROKDEYSMRLE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.95, ALogP 6.35, HBA 7, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: OEVSKJAZBGCGII-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.3, ALogP 2.6, HBA 6, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC[C@@H]1COC
InChIKey: XUCFLUDSZIBEAB-AREMUKBSSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 616.76, ALogP 3.6, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): Cc1ccc(NCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3oc12
InChIKey: DALMBCBRULLIPO-GHTZIAJQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.53, ALogP 5.32, HBA 4, HBD 1, PSA 45.48, QED 0.61
Compound (SMILES): COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIKey: LGMDJFPPNVPECO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 570.7, ALogP 4.56, HBA 10, HBD 2, PSA 123.66, QED 0.33
Compound (SMILES): O=c1c2cnc(Nc3ccc(N4CCC(CO)CC4)cc3)cc2ncn1-c1c(Cl)cccc1Cl
InChIKey: STTBMIVZTMPZGL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 496.4, ALogP 5.04, HBA 7, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): Clc1ccncc1
InChIKey: PVMNPAUTCMBOMO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 113.55, ALogP 1.74, HBA 1, HBD 0, PSA 12.89, QED 0.5
Compound (SMILES): CC(C)Oc1ccncc1NC(=O)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: GSXIRUIKNXNLAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 373.42, ALogP 3.83, HBA 6, HBD 1, PSA 81.41, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(N3CCC3)cc1)c(O)c2O
InChIKey: ZSFURBMYHHMIKE-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Allosteric inhibition of PGAM1 (unknown origin) assessed as decrease in absorbance in presence of LDH, pyruvate kinase M2 and NADH by spectroscopic analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 3, PSA 124.01, QED 0.41
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(-c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(F)cc5)[C@H](C(=O)NCCc5ccc(F)cc5)C4)cc3)cc2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: KCBVJXCRDIPOGC-MELFUQDXSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1009.11
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc(C)c2C)CC1
InChIKey: MBJUFRKFBPNZAC-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.51, ALogP 2.96, HBA 5, HBD 0, PSA 52.57, QED 0.82
Compound (SMILES): N[C@@H](CCn1cc(CO)nn1)Cc1cc(F)c(F)cc1F
InChIKey: DLBNBZKLNADREG-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.28, ALogP 1.15, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCNC3)c2n1
InChIKey: DPAKSBURJATTSS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 362.48, ALogP 2.05, HBA 7, HBD 3, PSA 110.85, QED 0.59
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)nc(N2CCCC2)n1
InChIKey: LQVWCHYKQAISGM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.55, ALogP 4.01, HBA 5, HBD 0, PSA 52.57, QED 0.63
Compound (SMILES): CN1CC2CCC(C1=O)C2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: NRBSFHSUWBAYCI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 337.39, ALogP 1.34, HBA 6, HBD 1, PSA 92.59, QED 0.76
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCCC3O)cc1
InChIKey: VEPGRLYARBWHBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.69, ALogP 5.28, HBA 5, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)c1
InChIKey: DFOHXNPQCCFZNS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 2964 nM (pChEMBL 5.53000020980835)
Descriptors: MW 469.56, ALogP 5.35, HBA 5, HBD 2, PSA 104.14, QED 0.46
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3N[C@H](CF)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: LMKHFYMUIAURNQ-KUBHLMPHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 268.25, ALogP -1.04, HBA 5, HBD 5, PSA 114.03, QED 0.48
Compound (SMILES): Clc1cc(Br)ccc1-c1ccc(CNCCN2CCOCC2)o1
InChIKey: DZVQOGLNOPNNCK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 399.72, ALogP 3.78, HBA 4, HBD 1, PSA 37.64, QED 0.75
Compound (SMILES): C#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCCN23)c1
InChIKey: VPWWJFDDBCYXBZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human recombinant CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.52, ALogP 3.15, HBA 4, HBD 0, PSA 39.15, QED 0.73
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(Cc1ccc(F)c(OCC(=O)OC(C)C)c1)C(=O)NCCN1CCCCC1
InChIKey: RHAOADBZSTXBHG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 691.85, ALogP 5.3, HBA 10, HBD 2, PSA 137.07, QED 0.11
Compound (SMILES): COc1ccccc1-c1nnc(Cn2c(CN3CCOCC3)nc3ccccc32)o1
InChIKey: AAQVDQQUMVQDBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by colorimetric assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 405.46, ALogP 2.98, HBA 8, HBD 0, PSA 78.44, QED 0.49
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Br)ccc2OC)c1C
InChIKey: ZPMZOVYHLLEGCD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.45, ALogP 6.08, HBA 6, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cncnc5)c(F)cc4n3)cn2)CC1
InChIKey: DRXZSXQVTNAIHE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.53, ALogP 3.76, HBA 10, HBD 1, PSA 106.77, QED 0.45
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1NC(=O)OCCOC(=O)NCCN(C)CCN/N=N/c1ccc2c(Nc3cccc(Cl)c3)ncnc2c1
InChIKey: AWNQITXWMILEHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR phosphorylation by invitro enzyme assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 780.24, ALogP 7.3, HBA 13, HBD 4, PSA 193.9, QED 0.04
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@@H](C)CCCCCC)CC1
InChIKey: POLJDEHXEQVMMM-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 589.54, ALogP 8.11, HBA 6, HBD 1, PSA 76.58, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC(=O)CCCCCCCCCCC
InChIKey: VNTHDDRAWXBBMN-UVKZOVFSSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 693.05, ALogP 8.58, HBA 8, HBD 3, PSA 127.95, QED 0.05
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)c(F)c1
InChIKey: UHYRNYRFTRVTLN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 420.46, ALogP 2.21, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2Cl)c1C
InChIKey: ITSKYSTYKNYPGO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471, ALogP 5.97, HBA 6, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): C[C@]12CCC=CC1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIKey: SHXCMOUXXLQOEC-XRMIONRASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 41975.9 nM (pChEMBL 4.380000114440918)
Descriptors: MW 286.42, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]ccc3c2)n1
InChIKey: AVISFCDKXYNJBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 by Kinase Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 5.68, HBA 3, HBD 3, PSA 69.39, QED 0.36
Compound (SMILES): Nc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: AYLZRQKBFHYXMH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.32, ALogP 3.2, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CC(Nc1nccc(N2C(=O)OC[C@H]2C(C)C)n1)c1ccccc1
InChIKey: CUTPLPKYQGWUBC-WUJWULDRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 326.4, ALogP 3.63, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CNc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)ccc1C(=O)O
InChIKey: HVKJONVACKPOLN-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.54, ALogP 4.48, HBA 5, HBD 3, PSA 108.39, QED 0.37
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1cccc([N+](=O)[O-])c1.O=C(O)C(F)(F)F
InChIKey: PGWYZGPTFCZWJA-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.27, ALogP -0.01, HBA 5, HBD 5, PSA 149.25, QED 0.23
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccn2n1
InChIKey: JCTHXKAPIYUILV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 358.45, ALogP 3.45, HBA 5, HBD 2, PSA 62.45, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(C#Cc2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: AQQDINHRGOVEHX-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.47, ALogP 4.13, HBA 4, HBD 2, PSA 96.36, QED 0.48
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCn4ccnc4)ccc3c2=O)CC1)c1ccccc1
InChIKey: WMCOEQVYLFBHDV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 542.64, ALogP 3.17, HBA 8, HBD 2, PSA 122.35, QED 0.34
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)ncn5Cc4ccccc4)[nH]n3)cc2)CC1
InChIKey: DDDLPJWLLSXKFY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.63, ALogP 5.23, HBA 6, HBD 3, PSA 90.87, QED 0.28
Compound (SMILES): Cc1cc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6nccs6)CC5)C4)ccc32)cc(F)n1
InChIKey: DFQLEYKUOWOVBZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL by fluorometric analysis
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 504.59, ALogP 3.21, HBA 7, HBD 0, PSA 74.57, QED 0.4
Compound (SMILES): NC1CCN(C(=O)c2ccc(Nc3n[nH]c4ncc(Cc5cc(F)ccc5F)cc34)cc2)CC1
InChIKey: JFGHUHNUPNPIOL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.5, ALogP 4.13, HBA 5, HBD 3, PSA 99.93, QED 0.41
Compound (SMILES): C=C(Br)C(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: RNDNHEABYBHGJH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 438.37, ALogP 1.9, HBA 3, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3ccccc3I)(CC1=O)C2
InChIKey: YCRLFZVWDDADLI-FIVJYGDRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by DAS-ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 534.48, ALogP 6.71, HBA 3, HBD 0, PSA 43.37, QED 0.32
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2ccc(O)c(CN3CCC3)c12
InChIKey: GEZMYIXHWDULRF-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis recombinant Pks13 expressed in Escherichia coli BL21 (DE3) cells using 4-methylumbelliferyl heptanoate as substrate incubated for 3 hrs by Fluorescence polarization based analysis
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 323.35, ALogP 3.08, HBA 5, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): CCCCCCC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: STWCYMDPKKAXGU-JWQIIFQYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 95.06 nM (pChEMBL 7.019999980926514)
Descriptors: MW 414.59, ALogP 5.58, HBA 4, HBD 0, PSA 60.44, QED 0.42
Compound (SMILES): CN(C)c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIKey: KNIOCCYMWUFVAF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 using L-tryptophan as substrate by methylene blue dye based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.41, ALogP 4.39, HBA 2, HBD 1, PSA 19.37, QED 0.45
Compound (SMILES): CN1Cc2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C)c4n3)cc2C1
InChIKey: VWMUXXQYMWYAAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.35, ALogP 4.99, HBA 6, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): O=C(O)C#Cc1cnc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIKey: VSNYDEMDJGXMRY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 518.52, ALogP 3.55, HBA 7, HBD 2, PSA 122.66, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1CO
InChIKey: SZSKRILFGVWSJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 2.48, HBA 5, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCc1ccccn1)OC(=O)CCCCCCCCCCC
InChIKey: RFJDMLZLWUSXMP-KKLWWLSJSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 664.01, ALogP 8.1, HBA 8, HBD 2, PSA 120.61, QED 0.06
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIKey: VILGOZSKTAIFTC-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.52, ALogP 2.65, HBA 8, HBD 3, PSA 119.59, QED 0.48
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NC(Cc1ccccc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: AGGBWZMNNUNKSN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 489.5, ALogP 6.26, HBA 4, HBD 1, PSA 68.02, QED 0.33
Compound (SMILES): COc1cc(Nc2nc(-c3nccs3)cs2)cc(OC)c1
InChIKey: SWDMSJVRZISODY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 319.41, ALogP 4.03, HBA 7, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): Cc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: VHFOYAVJKHGBEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 2608 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.38, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: AHYHZZYFEVAVEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 405.48, ALogP 3.33, HBA 4, HBD 1, PSA 92.83, QED 0.72
Compound (SMILES): CC1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN(c2nc3c(cc2C#N)C(=O)OC3)CC1
InChIKey: OTWUQESYHAXXJO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.96, ALogP 2.45, HBA 9, HBD 1, PSA 129.46, QED 0.66
Compound (SMILES): NCc1ccc(CNc2ccc(C(N)=O)cn2)cc1
InChIKey: GOGLJESHQNHTBF-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.31, ALogP 1.25, HBA 4, HBD 3, PSA 94.03, QED 0.75
Compound (SMILES): CCn1nnc(-c2sc(-c3cccc(OC)c3)nc2O)n1
InChIKey: XXZBVYNLUSAAKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 303.35, ALogP 2.2, HBA 8, HBD 1, PSA 85.95, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(Cc1nonc1O)c(C)n2C(=O)c1ccccc1
InChIKey: DKXLGDJKCXEKTB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.37, ALogP 3.33, HBA 7, HBD 1, PSA 90.38, QED 0.6
Compound (SMILES): Cc1ncc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: ZGUUFGJXZFLEFM-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgammat expressed in COS7 cells by luciferase assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 453.56, ALogP 3.71, HBA 5, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): CC(=O)OCCOc1cc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIKey: PRGPHEULPIIPRO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.14
Compound (SMILES): NC[C@]1(c2ccccc2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)C[C@@H]21
InChIKey: WUANGOCWSCYKOJ-KCYKTTMJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 465.39, ALogP 4.68, HBA 5, HBD 2, PSA 83.72, QED 0.46
Compound (SMILES): CC(=O)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: LAENBVFKZYAQJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 324.34, ALogP 2.28, HBA 5, HBD 2, PSA 101.05, QED 0.82
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)C2CCC(CN)CC2)cc1
InChIKey: ZSGBVMOYYGWZOY-RRSHCKCTSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.54, ALogP 1.79, HBA 6, HBD 4, PSA 136.54, QED 0.34
Compound (SMILES): COc1cc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc(OC)c1OC
InChIKey: SIBFLPIPTRFPTI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.36, ALogP 1.59, HBA 10, HBD 1, PSA 118.07, QED 0.61
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCOCCOCCOCCCN)OC(=O)CCCCCCCCCCC
InChIKey: XCJSPBZAUYAILM-FZNHDDJXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 762.15, ALogP 7.25, HBA 11, HBD 3, PSA 161.43, QED 0.04
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: NFHWVVVFJGSKJG-UYMKNZQYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 939.13, ALogP 5.76, HBA 7, HBD 4, PSA 166.25, QED 0.1
Compound (SMILES): COc1ccc(C2CC(c3cccc(-n4cnnn4)c3)=NN2)cc1
InChIKey: OOMGNBSPFOLARA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 320.36, ALogP 2.11, HBA 7, HBD 1, PSA 77.22, QED 0.8
Compound (SMILES): Cc1ccccc1Oc1ccc(NS(C)(=O)=O)cc1-c1ccc2[nH]c(=O)c(C)nc2c1
InChIKey: MLPXBFIJSHCKMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 435.51, ALogP 4.37, HBA 5, HBD 2, PSA 101.15, QED 0.48
Compound (SMILES): CC1(N)CCN(c2nc3ncc(-c4cccc(Cl)c4Cl)nc3[nH]2)CC1
InChIKey: MTNKYQCUOUWQIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.28, ALogP 3.64, HBA 5, HBD 2, PSA 83.72, QED 0.71
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cc3c(F)cc(-c4ccc(C#N)cc4)cc3F)o2)cc1
InChIKey: VVWKZHZXYKMURW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.4, ALogP 5.7, HBA 5, HBD 1, PSA 85.64, QED 0.45
Compound (SMILES): COc1cc(-c2nn(-c3ccc(NC(=O)CN4CCOCC4)cc3)cc2-c2ccncc2)ccc1Cl
InChIKey: SVKARUKFVYVPHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) by hotspot kinase assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 503.99, ALogP 4.53, HBA 7, HBD 1, PSA 81.51, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(-n2cnc3c(NC(=O)Cc4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: VEHCUCLQBZOABJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.5, ALogP 5.2, HBA 4, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): CCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: FACSJNDEAKXXDF-XTMJBTMZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 439.54 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.51, ALogP 5.93, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: OUXKWVFXNMLQLU-DCBLBBIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1065.34
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)ccc(OC)c3oc2c1
InChIKey: WSRRHFFQNVXIKF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 302.28, ALogP 2.68, HBA 6, HBD 1, PSA 78.13, QED 0.75
Compound (SMILES): CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21
InChIKey: LJCANTASZGYJLG-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of Rac1 GTPase in human breast cancer cell line treated for 24 hrs by western blot assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 5.06, HBA 4, HBD 0, PSA 35.64, QED 0.46
Compound (SMILES): COc1ccc2nc(C(=O)Nc3ccc(CO)cc3)sc2c1
InChIKey: UNSXISUMFIZGPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 314.37, ALogP 3.05, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CC(C)n1nc(C(=O)NC2(O)CCN(CC3CCOCC3)CC2)c2ccccc21.O=C(O)C(=O)O
InChIKey: LKVUDGGZRWFCKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.52, ALogP 2.56, HBA 6, HBD 2, PSA 79.62, QED 0.75
Compound (SMILES): CC1(C)CC(C)(c2cc(Cl)c(O)cc2O)Oc2cc(O)c(Cl)cc21
InChIKey: VSHLILKLIDPGCI-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) (31 to 505 residues) mediated demethylation activity expressed in Escherichia coli BL21(DE3) using 15-mer ssRNA oligonucleotide (5'-CUUGUCA(m6A)CAGCAGA-3') as substrate incubated for 0.5 hrs by LC-MS/MS analysis
Measurement: IC50 = 39240 nM (pChEMBL 4.409999847412109)
Descriptors: MW 369.24, ALogP 5.09, HBA 4, HBD 3, PSA 69.92, QED 0.66
Compound (SMILES): O=C(N[C@@H](CO)C(=O)O)C1CC1
InChIKey: MOBCUDTYMHWIDK-YFKPBYRVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 173.17, ALogP -1.04, HBA 3, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): COc1cnc2[nH]cc(-c3nncc(NC(C(=O)NCC(C)(C)C)C(C)C)n3)c2c1
InChIKey: RXMYUXATSWYGOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 411.51, ALogP 3.02, HBA 7, HBD 3, PSA 117.71, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3cnc(Cl)cn3)C2=O)cc1
InChIKey: QRYCLTWVNRWLPF-LJQANCHMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 515, ALogP 3.49, HBA 6, HBD 3, PSA 133.39, QED 0.46
Compound (SMILES): Cc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccc(C)cc3)C2)cc1
InChIKey: AJOOZKJVFDOUKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.53, ALogP 3.94, HBA 4, HBD 1, PSA 92.83, QED 0.68
Compound (SMILES): Cc1cccc(-c2c(C)cc3c(nc(N4CC(C)(N(C)C)C4)c4nnn([C@H]5CCN(C(=O)/C=C/CF)[C@H](CC#N)C5)c43)c2F)c1Cl
InChIKey: SGKJCEWPMPNTKX-ROOIWUQASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange incubated for 2 hrs in presence of GppNHp by fluorescence based analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 647.17, ALogP 6.17, HBA 8, HBD 0, PSA 94.18, QED 0.22
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccc(OC)c2)c1C
InChIKey: HDUVFYFMIQLUOB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.56, ALogP 5.31, HBA 6, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): CC[C@H](c1ccc(F)c(F)c1)n1c(S)nc(-c2ccno2)c1C(=O)OC
InChIKey: SYARXICKXVXWNA-GFCCVEGCSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Inhibition of human CCR9 in recombinant MCP-1-induced calcium mobilization in THP-1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.39, ALogP 3.89, HBA 7, HBD 1, PSA 70.15, QED 0.54
Compound (SMILES): COc1ccc(/C=C/[C@H](O)C[C@@H](O)CCc2ccc(OC)c(OC)c2)cc1OC
InChIKey: SMDGNRLPAWXKPB-FQMXMGHCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human Hep3B cells assessed as inhibition of IL-6 stimulated STAT3 expression by luciferase reporter assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.49, ALogP 3.48, HBA 6, HBD 2, PSA 77.38, QED 0.6
Compound (SMILES): NCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIKey: WKKNTLQANSCMQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.95, ALogP 2.76, HBA 6, HBD 2, PSA 89.07, QED 0.46
Compound (SMILES): Cn1nc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ccc21
InChIKey: QOLYGQOTGMKVNP-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.36, ALogP 1.73, HBA 6, HBD 2, PSA 89.85, QED 0.67