lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FTEHKFWILQTVDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(O)C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZYWDGGHUEGUMLY-FYYLOGMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.54, ALogP 2.19, HBA 7, HBD 4, PSA 137.85, QED 0.31
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: IXNQTDAAUVFZQN-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 587.13, ALogP 4.67, HBA 7, HBD 1, PSA 88.15, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCN(C)CC1
InChIKey: VNAJANSTXHVJPX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 320.49, ALogP 1.76, HBA 6, HBD 2, PSA 70.31, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3F)cc12
InChIKey: WRXMILDAPMMJQN-SANMLTNESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 430.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 438.51, ALogP 5.88, HBA 4, HBD 3, PSA 73.83, QED 0.31
Compound (SMILES): Oc1ccc(-c2nc(-c3ccco3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)cc1
InChIKey: XBXBVUDIXWJZJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.46, ALogP 6.25, HBA 4, HBD 3, PSA 90.73, QED 0.32
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)S1
InChIKey: POURUAAOXGARRT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1532 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.48, ALogP 2.66, HBA 5, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(F)ccc5o4)C[C@@H]3C2)c1
InChIKey: PETOFNWBOXDXHK-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 432.46, ALogP 3.06, HBA 7, HBD 0, PSA 80.29, QED 0.5
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCC4CC4)ccc31)OCO2
InChIKey: NHKDLOQLHLFRRT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 758.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 579.61, ALogP 4.6, HBA 9, HBD 2, PSA 141.45, QED 0.24
Compound (SMILES): O=C1COC(c2ccc(/N=N/c3ccccc3)cc2)=NN1
InChIKey: JIRCDQXVLVYUPI-WUKNDPDISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP 2.91, HBA 5, HBD 1, PSA 75.41, QED 0.88
Compound (SMILES): C[C@@H]1CN(CCCc2ccc(C(C)(C)C)cc2)C[C@@H](C)O1
InChIKey: BMHDZCVMMFVTHF-HZPDHXFCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sigma 1 receptor blocker (+)-SKF-10047 by scintillation counting method
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 289.46, ALogP 4.03, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C1COC(c2ccc(NCc3cccc(Cl)c3)cc2)=NN1
InChIKey: KRLTYTLCNHZSQC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 2.76, HBA 4, HBD 2, PSA 62.72, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(C(C)CC(=O)O)cc3)ncc12
InChIKey: BWZCUJWBEZQHAP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 372.43, ALogP 4.37, HBA 5, HBD 1, PSA 80.9, QED 0.56
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O
InChIKey: GISRWBROCYNDME-REAQECSSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 347.35, ALogP 1.19, HBA 5, HBD 2, PSA 103.54, QED 0.85
Compound (SMILES): N#Cc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1
InChIKey: GHUNIJRTDRMWAZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC3 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.51, ALogP 4.09, HBA 8, HBD 4, PSA 140.03, QED 0.21
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cc2)cn1
InChIKey: NYVSJJYPPQSTBA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 415.46, ALogP 3.01, HBA 9, HBD 1, PSA 117.77, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: LCHKINZSWVDWJQ-XYWZPVONSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate after 10 to 120 mins at 25 degC by spectrophotometric method
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 588.03, ALogP 4.43, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DRLQQDAAXSHQST-DNZOWOGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.57, ALogP 2.59, HBA 6, HBD 3, PSA 93.47, QED 0.63
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CNC2)cc1F
InChIKey: UJNZKASOHZSXKG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.87, ALogP 2.37, HBA 6, HBD 3, PSA 83.12, QED 0.72
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccc(F)c4)cc23)n1
InChIKey: FZHFVGHEAYFGKQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.32, ALogP 3.41, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Nc1n[nH]c(N2CCC(C(=O)NCc3ccc(Br)cc3)CC2)n1
InChIKey: OGPRSTLZVOXZTG-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.68, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cccnc4)C3)c(N)c2c1C
InChIKey: CMQRNIXMHDLTML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 354.44, ALogP 1.9, HBA 7, HBD 2, PSA 97.03, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: SFWSRXKINDTGHI-POTHFQMRSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1300.53
Compound (SMILES): CCCCCCOc1ccc(-c2ccc(Oc3cccc(COc4ccccc4CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c3)cc2)cc1
InChIKey: TXQZUFYRWVYRCH-QNGWXLTQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 749.79, ALogP 8.1, HBA 10, HBD 3, PSA 173.07, QED 0.04
Compound (SMILES): COc1ccc2cccc(CCNC(N)=O)c2n1
InChIKey: ZFPXBJGICVBWDV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 245.28, ALogP 1.45, HBA 3, HBD 2, PSA 77.24, QED 0.86
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
InChIKey: BYWWTRGEAVDHNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 486.58, ALogP 2.86, HBA 9, HBD 1, PSA 106.81, QED 0.47
Compound (SMILES): CC(C)Nc1cnn(C)c(=O)c1Cl
InChIKey: ZBGVMZCTTBBSOI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 201.66, ALogP 1.25, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(c1ccc(-c2ccc(O)cc2)s1)c1c(F)ccc(O)c1F
InChIKey: HDNHNXBACWULOX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells preincubated for 1 hr followed by addition of [3H]-E1/E1 as substrate measured after 30 mins by HPLC based radio-detection method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.33, ALogP 4.34, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): COC(=O)CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: ILHHOPQVIJIDNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.21, HBA 4, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2csc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: JDUAHZJGIMRSCV-LIWUZWDESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 905.09, ALogP 2.62, HBA 9, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cccc(OC)c2Cl)cn1
InChIKey: SFRPPHBJJXILAS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.31, ALogP 5.24, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): O=C(NC(CO)(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: DZTFCXQTDZXUHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 609.61, ALogP 3.59, HBA 9, HBD 6, PSA 157.22, QED 0.17
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCCN3CCC(C(=O)O)CC3)cc2)C1)c1cccc2ccccc12
InChIKey: HBTVUVNVTSSIHP-KCWPFWIISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.7, ALogP 4.69, HBA 5, HBD 3, PSA 84.91, QED 0.33
Compound (SMILES): Cc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: DWZDSHYPWAHXQG-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 436.51, ALogP 2.32, HBA 7, HBD 1, PSA 95.86, QED 0.74
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: CEMJBAMHSPLINN-QMMMGPOBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 422.84, ALogP 1.76, HBA 10, HBD 4, PSA 177.21, QED 0.38
Compound (SMILES): c1cncc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1
InChIKey: ZWRNWGSOEVSTSJ-IZLXSDGUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): CN(C)CCOc1ccc2ccccc2c1C=O
InChIKey: FKGWKHJXWUFYGV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 243.31, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MCZKJYUUCOBQRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.98, ALogP 4.4, HBA 3, HBD 1, PSA 100.48, QED 0.43
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ncc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: UKPHMXALYXDSIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 510.48, ALogP 4.13, HBA 8, HBD 1, PSA 116.32, QED 0.37
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1
InChIKey: IJFVHUZIAKPQEC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 4.86, HBA 6, HBD 1, PSA 76.83, QED 0.53
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-CDEFTACNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: VMSVZVDUEKSMRW-FPOVZHCZSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.52, ALogP 5.28, HBA 5, HBD 2, PSA 68.82, QED 0.41
Compound (SMILES): O=c1sc2cc(S(=O)(=O)Nc3ncns3)ccc2n1Cc1ccccc1
InChIKey: GTHCYFOABKSWFV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.5, ALogP 2.76, HBA 8, HBD 1, PSA 93.95, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(-c3cnc4[nH]cc(-c5ccnc(N)n5)c4c3)cc2c1
InChIKey: XBCKUDPRGSZKAN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.39, ALogP 3.76, HBA 5, HBD 3, PSA 105.5, QED 0.46
Compound (SMILES): Oc1cccc(C(O)CNCc2ccc(Cl)cc2Cl)c1
InChIKey: FDMOJDWENIPPIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at KOR (unknown origin) expressed in HTLA cells assessed as inhibition of Sal A-induced beta-arrestin recruitment preincubated for overnight followed by Sal-A addition at 30 mins post compound treatment measured after 20 mins by Bright-Glo luminescence assay
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.2, ALogP 3.52, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): C[C@](O)(c1cncc(-n2nc(C(F)(F)F)c3ccccc32)c1)C(F)(F)F
InChIKey: JARSMHCNHDDFGP-AWEZNQCLSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 375.27, ALogP 4.21, HBA 4, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): [2H]C([2H])(C)OC(=O)c1ncn2c1CN=C(c1ccccn1)c1cc(C#C)ccc1-2
InChIKey: ZSEDMNMFODMQRD-APZFVMQVSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIKey: ZZQHDQRDBRTDAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 449.48, ALogP 4.32, HBA 6, HBD 0, PSA 74.6, QED 0.54
Compound (SMILES): CCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCC)c1
InChIKey: HDJHRTWCUBLNES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.38, ALogP 3.93, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): N#C/N=C(/NCc1cccc(F)c1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: MZSHJRMXIAPGID-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human THP1 cells assessed as inhibition of LPS/BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP addition measured after 30 mins by ELISA
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.45, ALogP 3.56, HBA 2, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(C(O)Cc4ccccc4)cc3n2)C[C@H](C)O1
InChIKey: XAYXXVZBHMBMOW-XEWABKELSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 454.6, ALogP 3.42, HBA 8, HBD 1, PSA 70.95, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: DSKAOEDWCCHUEB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.35, ALogP 4.34, HBA 6, HBD 1, PSA 93.84, QED 0.44
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(Cl)cc23)C(=O)N1
InChIKey: COWAQTUWATVJAN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the compounds of the present invention at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid. To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the compounds of the present invention. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 248.67, ALogP 1.95, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIKey: SELVWAYDIKAGAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 393.77, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3F)cc2)sc1S(N)(=O)=O
InChIKey: IAGBPTKVLHJTBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.5, ALogP 3.11, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCCNC(=N)N
InChIKey: SATXTTWOVBEXMC-VLGXOXMCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 797.96, ALogP 0.53, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): O=C(NCCN1CCC(O)(c2ccc(Cl)cc2)CC1)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIKey: JGGMNRZCHQUWQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.9, ALogP 0.85, HBA 5, HBD 3, PSA 101.98, QED 0.57
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(OC(F)(F)F)cc5Br)CC4)cc3)c12
InChIKey: UCVJQRATLIFUON-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: KJONJSRQDLTHET-QBBQCFRVSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.42, ALogP -1.4, HBA 10, HBD 6, PSA 204.33, QED 0.27
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCC[C@@]2(O)CCC3)cc1F
InChIKey: KZHFNEOWHYEARP-IYARVYRRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.97, ALogP 4.23, HBA 6, HBD 3, PSA 91.32, QED 0.62
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)nn(C2CCCC2)c1=O
InChIKey: RINTXKGYGCUYIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 417.55, ALogP 4.72, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S1(=O)CCC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: MHBUODPLSLVOII-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.94, ALogP 2.73, HBA 7, HBD 2, PSA 105.23, QED 0.74
Compound (SMILES): CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: SDVRVWXKFPHKSR-IBVKFTFISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 2 hrs by TR-FRET assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 648.8, ALogP 3.82, HBA 8, HBD 4, PSA 146.3, QED 0.37
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: OWRWWZPPGBTXSS-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.54, ALogP 3.73, HBA 5, HBD 2, PSA 91.23, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1
InChIKey: HLORDHXETANDSK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.48, ALogP 4.15, HBA 3, HBD 4, PSA 79.18, QED 0.39
Compound (SMILES): C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: DARLYICVLXBOGY-CPCISQLKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 250.69, ALogP 1.7, HBA 3, HBD 1, PSA 64.33, QED 0.83
Compound (SMILES): COc1cc(C)ccc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIKey: QAOPHRIHKNANPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 407.51, ALogP 4.32, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): CC(=O)N1CC2(C1)CN(c1ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc1)C2
InChIKey: PAFJVDKCJYNSTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 648.77, ALogP 3.33, HBA 10, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: YGMAKEOYVILHTA-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using a fluorogenic substrate by fluorescence method
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.55, ALogP 4.19, HBA 4, HBD 2, PSA 78.67, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1C
InChIKey: YTIWDAUDJMCXOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 482.54, ALogP 6.19, HBA 5, HBD 1, PSA 76.88, QED 0.24
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccc(F)c(C(F)(F)F)c4)cs3)cc2)no1
InChIKey: IRMBCPPSMVZXOT-NTISSMGPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SPHK2 at using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 531.54, ALogP 5.66, HBA 7, HBD 3, PSA 116.95, QED 0.17
Compound (SMILES): Cc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1
InChIKey: IHFSAWMMWMGJNC-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 349.44, ALogP 2.71, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): Cc1ncc(CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)n2)s1
InChIKey: GZXSPNTWOSSNMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 453.5, ALogP 2.24, HBA 7, HBD 2, PSA 113.94, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c2)c1C
InChIKey: JXIRXFNFPFUNQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 592.7, ALogP 7.44, HBA 7, HBD 3, PSA 100.94, QED 0.12
Compound (SMILES): O=C1C=C(Oc2ccc(I)cc2)c2ccccc2C1=O
InChIKey: MAYNTTXPWGCILG-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interval for 5 mins
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 376.15, ALogP 3.48, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: RZZNZDMLTCYDIL-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.45, ALogP 1.59, HBA 7, HBD 0, PSA 84.22, QED 0.68
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(F)ccc3C(F)(F)F)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: CLBDPMKFAMDXPE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 21.02 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.88, ALogP 7.72, HBA 2, HBD 1, PSA 37.91, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCOC[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: AKDFMUYQSXECQD-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1674 nM (pChEMBL 5.78000020980835)
Descriptors: MW 485.56, ALogP 2.7, HBA 7, HBD 3, PSA 126.85, QED 0.35
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1
InChIKey: GWSUJPDEYCIYNH-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 323.27, ALogP 4.53, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(O)cc(O)cc1O
InChIKey: DCSUYOIYDKRKIC-DHZHZOJOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 362.38, ALogP 4.28, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: QLZFJKARKMBSGT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Enzyme Inhibition Assay: The enzyme inhibition assays were performed using the luminometric methodology of Kinase-Glo®. The recombinant human GSK3 enzyme (catalogue no. 14-306) was acquired from Upstate (Dundee, UK). The prephosphorylated polypeptide was synthesised by American Peptide Inc. (Sunnyvale, Calif.). The luminescent kinase kit (catalogue no. V6711) was obtained from Promega. The ATP and the other reagents were purchased from Sigma-Aldrich (St. Louis, Mo.).The assays were performed in buffer using 96-well plates. 10 .mu.l of the compound to be assayed (dissolved in DMSO at a concentration of 1 mM, and, in turn, dissolved in buffer to the concentration necessary for the experiment) and 10 .mu.l (20 ng) of the enzyme are added to each well, followed by 20 .mu.l of buffer containing 25 .mu.M of the substrate and 1 .mu.M of ATP. The final concentration of DMSO in the experiment did not exceed 1%. Following a half-hour incubation at 30.degree. C., the enzymatic reaction is stopped with 40 .mu.l of the Kinase-Glo® reagent. The luminescence is measured after ten minutes, using a POLARstar Optima multimode reader. The activity is proportional to the difference between the total ATP and the ATP consumed. The inhibitory activities were calculated as a function of the maximum activity, measured in the absence of inhibitor.
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.53, ALogP 3.93, HBA 5, HBD 3, PSA 100.43, QED 0.38
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(C#N)cc3)cc2NC1=O
InChIKey: TVYDHLWDNYMXLG-XMMPIXPASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 585.62, ALogP 3.58, HBA 9, HBD 3, PSA 159.09, QED 0.29
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(F)c4)cc23)CC[C@]1(C)N
InChIKey: AQNUEEWHZSHOAU-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)s1)c1cccc(O)c1F
InChIKey: SUEISJJCGKNMTK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 334.32, ALogP 4.77, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: JTZWTKLEXMYEMU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.59, ALogP 3.81, HBA 9, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): Cl.Clc1c2ccccc2cc2c(-c3ccccc3)c3ccccc3nc12
InChIKey: RHHPMSVINDSVJL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 2525 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.83, ALogP 6.86, HBA 1, HBD 0, PSA 12.89, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(CCCN(C)C)cc1)n2CCN1CCOCC1
InChIKey: UHLXDTJEXSEWGV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 515.7, ALogP 4.92, HBA 7, HBD 0, PSA 59.56, QED 0.28
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(-c4cnco4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: XHWPSFKZEOYPJH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.45, ALogP 2.06, HBA 7, HBD 2, PSA 119.22, QED 0.41
Compound (SMILES): COc1ccc2nc(CNC(=O)c3ccc(-c4cnccc4OCC4CCNCC4)cc3)[nH]c2c1
InChIKey: WDTZIGXFNUJFSH-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.56, ALogP 3.94, HBA 6, HBD 3, PSA 101.16, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: WUDIBRLHJBOEBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 481.53, ALogP 5.48, HBA 4, HBD 4, PSA 106.69, QED 0.22
Compound (SMILES): CNc1nc(C#Cc2ccc(Br)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: RJBNRAHSRNPIGX-AQPYCOETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 504.37, ALogP 1.55, HBA 10, HBD 3, PSA 122.39, QED 0.36
Compound (SMILES): Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
InChIKey: SYLCHGGIDVOGEK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.39, ALogP 2.93, HBA 4, HBD 2, PSA 63.83, QED 0.69