lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OC)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: ROVZDWXVQIHSRD-YHBQERECSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 520.1, ALogP 6.8, HBA 5, HBD 1, PSA 54.46, QED 0.29
Compound (SMILES): Cc1nc2c3cc(-c4ccc(NS(C)(=O)=O)cc4F)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: XLECQZJAABMWBT-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.84, ALogP 2.71, HBA 6, HBD 2, PSA 109.22, QED 0.53
Compound (SMILES): CCCCCCCOCCNC(=O)[C@H](CCCCN)NCc1ccccc1
InChIKey: RGOCYZSLRLXFAR-NRFANRHFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.57, ALogP 3.38, HBA 4, HBD 3, PSA 76.38, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N(c2cc(O[C@H]3CC[C@H](S(C)(=O)=O)CC3)ncn2)C(F)(F)F)CC1
InChIKey: BXEUHEQRTPFPIO-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.59, ALogP 3.94, HBA 8, HBD 0, PSA 101.93, QED 0.54
Compound (SMILES): CCCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: JBRVUHRHJXZQHE-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.46, ALogP 4.78, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1
InChIKey: DZRKMUUJUQIHKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.48, ALogP 3.98, HBA 7, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(-n4cnc(C5CC5)n4)c3)c2c1
InChIKey: QRFUCZRWDLUKAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 410.49, ALogP 4.53, HBA 7, HBD 1, PSA 90.1, QED 0.46
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: BZSVTKUPURTAKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 412.43, ALogP 3.1, HBA 7, HBD 1, PSA 124.2, QED 0.51
Compound (SMILES): O=C(O)Cc1coc2cc(-c3cccc(C(=O)O)c3)ccc12
InChIKey: WWIUGGWKGDIEIM-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 296.28, ALogP 3.43, HBA 3, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NC[C@@H]3CCNC3)n2)cn1
InChIKey: COZVYARXSFPTIG-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 363.35, ALogP 2.53, HBA 7, HBD 3, PSA 98.55, QED 0.75
Compound (SMILES): CCOc1nc2cc(Cl)c(OC)cc2n1CCCNC(C)=O
InChIKey: IYSSQVBXXUIIGE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 325.8, ALogP 2.62, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)cc1
InChIKey: PVLAODDTBSTRJQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 467.57, ALogP 8.18, HBA 2, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): CC/C=C/C(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: RHOUJKDYMLGSRR-YCRREMRBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.57, ALogP 4.89, HBA 5, HBD 2, PSA 105.72, QED 0.37
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1
InChIKey: QSISVDYBTQSVOQ-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 575.48, ALogP 5.93, HBA 5, HBD 1, PSA 93.14, QED 0.33
Compound (SMILES): O=C1CC[C@]2(C[C@H](C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)C2)N1
InChIKey: HVIALCDHWYVFGB-LDTOLXSISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 394.87, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(Cl)c1
InChIKey: BNEYJCZWYKQKDL-GGYWPGCISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 568.16, ALogP 7.74, HBA 6, HBD 2, PSA 80.32, QED 0.18
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)c(OC)c1
InChIKey: UXTRMEVORZABNR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.34, ALogP 2.08, HBA 6, HBD 3, PSA 106.12, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ROZKMAGOGKGRQD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 281.31, ALogP 3.07, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIKey: DIMALNWQSQDLJJ-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET wild type (unknown origin)
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 546.61, ALogP 3.24, HBA 10, HBD 2, PSA 129.98, QED 0.37
Compound (SMILES): COc1cccc(N2CCN(CCCCCn3c(=O)oc4ccccc4c3=O)CC2)c1
InChIKey: QNLJISMEJTXPEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.51, ALogP 2.96, HBA 7, HBD 0, PSA 67.92, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc4ccccn34)s2)cn1
InChIKey: HJZHHMNPHFQCOC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 280.36, ALogP 3.46, HBA 5, HBD 0, PSA 35.12, QED 0.56
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C1CCOCC1
InChIKey: QRPPRFXQPBEIOU-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 0.72, HBA 6, HBD 1, PSA 86.11, QED 0.9
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n3cnnc23)cc1
InChIKey: ULUANQVVKFMLTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.57, ALogP 4.88, HBA 7, HBD 2, PSA 101.28, QED 0.33
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: BSUCZMLJANTBTQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.33, ALogP 5.06, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: SRPRVOSLJVWJOJ-KFAUHABRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 696.89, ALogP 6.58, HBA 8, HBD 5, PSA 136.15, QED 0.07
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(=O)O
InChIKey: XBCZVEPHQZHBCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.51, ALogP 3.18, HBA 7, HBD 2, PSA 123.02, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nnn[nH]2)ccc1OCc1ccccc1
InChIKey: RLHVQYTZQYZOJK-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 98460 nM (pChEMBL 4.010000228881836)
Descriptors: MW 351.37, ALogP 2.44, HBA 6, HBD 2, PSA 102.02, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: SYUBZPVFKHTJLG-XSFVSMFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 7443 nM (pChEMBL 5.130000114440918)
Descriptors: MW 476.96, ALogP 3.6, HBA 6, HBD 2, PSA 123.4, QED 0.4
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3C4CCC3CC(/C=C/c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: BBXKIYFVFCVFFZ-RUDMXATFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 584.5, ALogP 8.43, HBA 6, HBD 1, PSA 79.46, QED 0.25
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccccc5)c4n3)cc2)CC1
InChIKey: MQQZKIIUTKZVRJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.57, ALogP 5.24, HBA 6, HBD 1, PSA 44.29, QED 0.48
Compound (SMILES): COc1cc2c(c(-c3cnc(OC)c(NS(C)(=O)=O)c3)c1)CNC2=O
InChIKey: HHCUKKXTPLKDBV-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) by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.4, ALogP 1.38, HBA 6, HBD 2, PSA 106.62, QED 0.83
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C)c5c4)n3)cc2oc1=O
InChIKey: JMXKUBXNZGHANG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 510.55, ALogP 4.23, HBA 10, HBD 1, PSA 115.38, QED 0.27
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccccc4)[C@@]2(C)C3)cc1
InChIKey: ZAQXEYPRPFLUKU-QKDODKLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 398.55, ALogP 5.83, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Nc1nc2cc(-c3nn(CCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
InChIKey: FKVKATMLAUBQFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 410.44, ALogP 2.25, HBA 10, HBD 4, PSA 171, QED 0.19
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4o3)CN2CC)c1O
InChIKey: QEQTYRYMOSHBTB-FCHUYYIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 0.947 nM (pChEMBL 9.020000457763672)
Descriptors: MW 572.1, ALogP 4.78, HBA 7, HBD 3, PSA 113.27, QED 0.25
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WMVDDUJQUNRADT-GIHRPWDCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 818, ALogP 0.55, HBA 10, HBD 11, PSA 292.85, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)O
InChIKey: SJGAOAJELVBEMC-GXRRDDRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1055.33
Compound (SMILES): C/C(=N\O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1[S+]2[O-]
InChIKey: CCKKWDXFXMBWJL-OEAKJJBVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 421.48, ALogP 3.82, HBA 6, HBD 3, PSA 108.22, QED 0.2
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: PQRRIGABHUYXRQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)Cc1cnc3sc-2nn13
InChIKey: ZDLNPCMQRLKBNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.6, ALogP 2.89, HBA 10, HBD 2, PSA 140.47, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccccc1CNC(=O)c1cccc(C#N)c1)CC2
InChIKey: JYKMFGDLZDHDBQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.53, ALogP 4.06, HBA 5, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)COC1
InChIKey: FXFWGSLBMSXPGZ-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.5, ALogP 5.1, HBA 5, HBD 1, PSA 93.14, QED 0.42
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccoc5)c4)ccnc3c2)cn1
InChIKey: ULMJOBGKUKPBKO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 424.51, ALogP 5.06, HBA 7, HBD 1, PSA 72.01, QED 0.39
Compound (SMILES): CCN1C(=O)/C(=N\NC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: RNSCGLDWKZEQIZ-CYVLTUHYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.41, ALogP 0.83, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): CN(c1cn(C)cn1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: RJOZOFOAKZIBEB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.41, ALogP 2.31, HBA 9, HBD 1, PSA 85.4, QED 0.56
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)NC(C)CN3CCC(C)(O)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
InChIKey: NFGBZRHSEYNFBW-HAKUHNKFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 635.81, ALogP 3.8, HBA 8, HBD 2, PSA 116.04, QED 0.36
Compound (SMILES): O=C(NC1CCN(CCO)CC1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: YXMIOQMXZVFRSI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 510.56, ALogP 3.97, HBA 5, HBD 2, PSA 68.7, QED 0.47
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PWRYGRXIBFINMN-YZUZCNPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 612.58, ALogP 5.75, HBA 4, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc(Cl)nc(Sc3ccc(Br)cc3)n2)cc1
InChIKey: UPFIRKHDKQNTCF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 477.69, ALogP 6.08, HBA 6, HBD 1, PSA 59.93, QED 0.48
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: PHRSDLZWVTXEOY-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.41, ALogP 4.63, HBA 3, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CN1CC2(CCCCC2)CC[C@H]1Cc1cc(F)cc(C(=O)NO)c1
InChIKey: KDNQXZWMWWVUMN-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 as substrate incubated for 5 hrs by Calmer endpoint assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 334.44, ALogP 3.53, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
InChIKey: DZXXXQKZTOTKNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 518.55, ALogP 4.85, HBA 6, HBD 4, PSA 122.03, QED 0.28
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccc2Cl)C3)CC1
InChIKey: SDCIYORPRRQGKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD expressed in HEK293T cells incubated for 16 to 20 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 477.03, ALogP 2.74, HBA 4, HBD 0, PSA 64.17, QED 0.67
Compound (SMILES): Cc1nc(N)c2c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)cn(C)c2n1
InChIKey: MWCJYALAMCYPDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 566.64, ALogP 5.17, HBA 8, HBD 2, PSA 117.06, QED 0.29
Compound (SMILES): Cn1c(Cl)cnc1CNc1ccc2[nH]cnc2c1
InChIKey: TUGBBZYWRXTXHC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.72, ALogP 2.56, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cccc(Br)c3)CC1)C2
InChIKey: RVPGQZBDFAGSBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 476.39, ALogP 5.22, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC2CC2)C1
InChIKey: DXNVOUZYTLIMNT-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.54, ALogP 2.85, HBA 8, HBD 1, PSA 93.76, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3cc(-c4c(C)noc4C)ccn3c2NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GSVFSFANRADMJV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.6, ALogP 6.66, HBA 6, HBD 1, PSA 64.59, QED 0.35
Compound (SMILES): Cl.O=c1ccc2c(C(O)CNCCCc3cccc(F)c3)ccc(O)c2[nH]1
InChIKey: CAIXNPZGGZDVLA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 356.4, ALogP 2.63, HBA 4, HBD 4, PSA 85.35, QED 0.49
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)Nc6cc[nH]n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: URUFBPVFGQYTSW-YNCZQAANSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 174.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 567.82, ALogP 8.15, HBA 4, HBD 3, PSA 104.31, QED 0.34
Compound (SMILES): COCCCS(=O)(=O)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: FWKJYEYQEXKXJB-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.5, ALogP 3.05, HBA 6, HBD 1, PSA 84.42, QED 0.68
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)C1CCCCC1
InChIKey: PMBDKZARCOUAFU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 380.56, ALogP 2.8, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cccc(F)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: TYNOABUNGWCACQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.46, ALogP 3.61, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(CC(=O)O)cc1
InChIKey: OQWGJQLSGPHRFH-HARCJINFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 675.85, ALogP 2.13, HBA 9, HBD 8, PSA 220.18, QED 0.1
Compound (SMILES): CC(=O)Nc1cccc2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)[nH]c12
InChIKey: WKEUSOIWGYPPHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 240.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.45, ALogP 3.61, HBA 6, HBD 3, PSA 117.59, QED 0.47
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2F)CC1)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: MNYMTRSJCXHXCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.53, ALogP 5, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3cc(Cl)c(O)c(Cl)c3)ncc21
InChIKey: NBEINDWCXOOHTG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 3588 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.33, ALogP 5.83, HBA 6, HBD 2, PSA 87.58, QED 0.59
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: WKRALYDZPBLQOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 444.5, ALogP 2.75, HBA 7, HBD 2, PSA 110.39, QED 0.49
Compound (SMILES): COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OC)c(C)c4OC)cc3s2)cc1
InChIKey: SJITUORNUSNUJC-KRWDZBQOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.69, ALogP 5.85, HBA 8, HBD 2, PSA 98.78, QED 0.24
Compound (SMILES): O=C(O)c1cc(F)cc(COc2ccc(Cl)c(Cl)c2Cl)c1
InChIKey: CDTHGYPEVTVUHE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 349.57, ALogP 5.06, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Cn1c(Sc2ccc(C(F)(F)F)cc2)cc(=O)n(O)c1=O
InChIKey: GJRCPADOMHBLMF-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 318.28, ALogP 1.95, HBA 6, HBD 1, PSA 64.23, QED 0.68
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: DXEXNIHPNIWCDG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.42, ALogP 2.92, HBA 7, HBD 1, PSA 73.56, QED 0.77
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2)cnc1N
InChIKey: PNRYWGAXPBKWAG-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.45, ALogP 3.42, HBA 5, HBD 4, PSA 117.34, QED 0.47
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccc2-c2cccnc2)CCP1(=O)O
InChIKey: ZARDBEAQXXDVBK-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.45, ALogP 2.79, HBA 5, HBD 3, PSA 116.75, QED 0.45
Compound (SMILES): NCc1ccc(-c2nc(OCC3CCNCC3)c3nccn3c2-c2ccc(CN)cc2)cc1
InChIKey: RTJRXIRGIOXJFK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.57, ALogP 3.36, HBA 7, HBD 3, PSA 103.49, QED 0.41
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCOCC2)n1
InChIKey: WRZRRVSYOWJDMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 181.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 431.48, ALogP 0.43, HBA 10, HBD 1, PSA 138.35, QED 0.59
Compound (SMILES): Cc1cc[n+](CCCCCCCCCCCCCCOc2cc(C)c(C(=O)O)c(O)c2)cc1.[Br-]
InChIKey: HYGLQNNIHQUOTH-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 456.65, ALogP 6.75, HBA 3, HBD 2, PSA 70.64, QED 0.2
Compound (SMILES): COc1cc(-c2cc(C)c3c(c2)[nH]c2ccc(C4CCNCC4)cc23)cn2ncnc12
InChIKey: LRRFBDGKLSPYPM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 in HEK-Blue hTLR7 cells assessed as reduction in gardiquimod-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.51, ALogP 4.81, HBA 5, HBD 2, PSA 67.24, QED 0.45
Compound (SMILES): COc1cc(/C=C/CN2CCCCC2)ccc1OCc1ccccc1
InChIKey: ZPZDIBNVAAKVBJ-DHZHZOJOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 337.46, ALogP 4.77, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): Cc1[nH]nc(C(C)C)c1S(=O)(=O)N1CCC(Oc2cnccn2)CC1
InChIKey: PMFQCHYNHNNOKH-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 365.46, ALogP 1.86, HBA 6, HBD 1, PSA 101.07, QED 0.87
Compound (SMILES): O=C(O)c1cccc(COc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: MHKAZYNKNYDKOA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: VFHJSFDHAZMQQA-NAGBALJGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 767.93, ALogP 4.08, HBA 6, HBD 7, PSA 201.3, QED 0.06
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C5CC5)c4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: FNVWRGNVFRSAAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 584.58, ALogP 5.5, HBA 9, HBD 1, PSA 113.04, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3COCCN3)cc2)cc1
InChIKey: CGYMVFKSSDCCLP-PMACEKPBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 308.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.42, ALogP 1.76, HBA 5, HBD 2, PSA 97.94, QED 0.85
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(Cl)cccc1Cl
InChIKey: JEJLUOMRELDMJR-BAILOTOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 600.44, ALogP 7.39, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIKey: KTSOHNHLOLGQCY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of N-terminal His-tagged human NAMPT-mediated NMN production expressed in Escherichia coli BL21(DE3) cells
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): Cn1cc2cc(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)ccc2n1
InChIKey: VJLLMFLWTSXEJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 0, PSA 65.18, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: WCTUIEGUPILFAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.46, ALogP 3.11, HBA 6, HBD 1, PSA 67.23, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(N/C(=N/O)c2ccc3occc3c2)c1
InChIKey: JDGDVPQUQWKPBM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.42, ALogP 4.61, HBA 4, HBD 3, PSA 86.86, QED 0.2
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CCNCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: NQLLTRANPGQKDF-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease 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: Ki = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 555.66, ALogP 3.44, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(c2ccccc2)N1
InChIKey: BLPSVYQVAGCHMF-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 426.9, ALogP 2.5, HBA 4, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)Nc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: JAAWIZRDCZIDPO-SANMLTNESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.57, ALogP 4.74, HBA 4, HBD 3, PSA 110.52, QED 0.33
Compound (SMILES): CN1CCOC[C@H]1CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: NLLZWHBTKKJBRH-LJQANCHMSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.35, ALogP 3.91, HBA 5, HBD 1, PSA 59.39, QED 0.65
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)ncnc12
InChIKey: CBBZXHUFHIEZHP-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 433.41, ALogP 3.75, HBA 5, HBD 2, PSA 84.14, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CCCc3cc(Cl)ccc32)cc1
InChIKey: MJRAWABZLHXTMT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 344.8, ALogP 3.33, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccncc3)ncc2Cl)c1
InChIKey: BSNSWGWISOBVIP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 2989 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.75, ALogP 5.03, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): CN1C[C@H](Nc2nc3c(c(=O)n2C)CCC3)C[C@H](c2ccccc2)C1
InChIKey: PUACXQJMNIDQMB-JKSUJKDBSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 338.46, ALogP 2.17, HBA 5, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(NC(=O)C5CCOCC5)cc4)nc32)n1
InChIKey: QMAVWDJUBQEBDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.54, ALogP 4.29, HBA 8, HBD 3, PSA 114.19, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccco3)cc2-c2cccs2)cc1
InChIKey: ZLVKSAMDQIBTCC-MTJSOVHGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.49, ALogP 2.61, HBA 8, HBD 2, PSA 132.58, QED 0.35
Compound (SMILES): CC(/C=C/[C@@]1(C)[C@H](C)CC[C@@H](O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIKey: MANQYFFRCUDVEW-RIVHCSBJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.95, ALogP 5.35, HBA 4, HBD 3, PSA 77.76, QED 0.45