lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1NC(C(=O)Nc1ccccc1)C1CC=CC21
InChIKey: SDPYPHRUFXBJFY-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)N4CCOCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: CEPBEHMOBODZND-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 616.07, ALogP 3.56, HBA 9, HBD 1, PSA 132.72, QED 0.32
Compound (SMILES): CCCCC#Cc1cc(C(=O)OCC)nc2ccc(OC)cc12
InChIKey: BNQJTSOZEFYSJR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-FR-AMC as substrate by spectrofluorometric analysis
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 311.38, ALogP 3.96, HBA 4, HBD 0, PSA 48.42, QED 0.48
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CC[C@@H](NC(=O)OC)C4)c4ccccc4)n3)cc2)cc1
InChIKey: ALCPNYAJBBAPME-BBLOSTOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 677.81, ALogP 6.03, HBA 6, HBD 4, PSA 148.76, QED 0.16
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1ccnc2cc(F)cnc12
InChIKey: DYMJRWLCTOEALR-KOMQPUFPSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.49, ALogP 4.83, HBA 8, HBD 1, PSA 107.71, QED 0.29
Compound (SMILES): CN(c1nc(Nc2ccc(C(N)=O)cc2)ncc1C(F)(F)F)C1CCCCC1
InChIKey: XAEFLPQOZOBPDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.41, ALogP 4.11, HBA 5, HBD 2, PSA 84.14, QED 0.8
Compound (SMILES): O=C1Oc2cc(O)c3c(c2[C@]12c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@@H](O)C3
InChIKey: RNDNBGULZNCSNB-RXCSHGEXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 542.5, ALogP 3.59, HBA 10, HBD 6, PSA 166.14, QED 0.16
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MYGVGPGFPDQQRX-AHWVRZQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): CC(C)(CC(c1ccc(F)cc1)c1ccc(F)cc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: XDERMNFTWGQAPI-JIDHJSLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 482.53, ALogP 4.63, HBA 5, HBD 4, PSA 90.82, QED 0.38
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc(Sc3ccccc3)cc2)O1.[I-]
InChIKey: KGZLPPBFBULZNG-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCCN)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: QWHJPPHOWKVMDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 458.52, ALogP 3.5, HBA 9, HBD 1, PSA 113.99, QED 0.41
Compound (SMILES): CC(c1ccc(C(=O)N2CCc3cc(C(C)(C)C)ccc32)cc1)N1CCCCC1
InChIKey: QFHVYJYZXKGMDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cell microsomes using vivid DBOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 390.57, ALogP 5.73, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(c1ccc(NCCNC3CCOCC3)cc1)C(=O)C(C)(C)c1ncc(Cl)cc1-2
InChIKey: ABCNBUMIKUDYJQ-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 521.06, ALogP 5.55, HBA 6, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCN(C(=O)CN(C)C)CC3)nc12
InChIKey: ZUBKIRZNMSNCQM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Displacement of 2-((1E,3E,5E)-5-(3,3-Dimethyl-1-(6-((4-(((3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl)oxy)methyl)bicyclo[2.2.2]octan-1-yl)amino)-6-oxohexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium trifluoroacetate from biotinylated human TLR8 extracellular domain (27 to 827 residues) expressed in Drosophila S2 cells after 30 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.55, ALogP 2.74, HBA 6, HBD 0, PSA 63.37, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(N)=O
InChIKey: HCMMROKOKZFBSA-VUIPDPFBSA-O
Target: Chromobox protein homolog 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95503
Assay: Inhibition of CBX6 (unknown origin) assessed as inhibition of CBX4 disruption by competitive FP assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 952.97, ALogP 1.58, HBA 9, HBD 9, PSA 258.15, QED 0.04
Compound (SMILES): CCCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VNXTXEWWUBRVQD-IAPPQJPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)CCCNC(=O)OCc4ccccc4)c4ccccc4)n3)cc2)cc1
InChIKey: LOHFZNKALOTZPK-OMBCEYFDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 726.88, ALogP 7.71, HBA 6, HBD 4, PSA 145.52, QED 0.08
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccccc1C
InChIKey: HWSORANVUWOHGI-ZCDUZLAESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.5, ALogP 3.37, HBA 7, HBD 0, PSA 66.46, QED 0.52
Compound (SMILES): CC(=O)c1nc(NC(=O)C2(N)CCC2)sc1-c1cncc(N)c1
InChIKey: KPPWHTAJUPKUOO-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of recombinant human N-terminal GST-tagged ATAD2 bromodomain (981 to 1146 residues) expressed in Escherichia coli using biotinylated peptide SGRGK(Ac)GGKGLGKGGAKRHRKVLRDNGSGS as substrate incubated for 3 hrs by TR-FRET assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 331.4, ALogP 1.81, HBA 7, HBD 3, PSA 123.99, QED 0.73
Compound (SMILES): NC1=N[C@@]2([C@@H]3C[C@H]3C(=O)Nc3ccc(F)cn3)COC[C@H]2CS1
InChIKey: BPFYCHBMLLBUKA-DOKDZLDGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 336.39, ALogP 1.24, HBA 6, HBD 2, PSA 89.6, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12
InChIKey: GKRHWNQUCGKEIK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 438.48, ALogP 3.49, HBA 7, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: ASMLDRAEBPYENO-LLVKDONJSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubated for 15 mins followed by ATP addition and measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 380.37, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@@H]1CC
InChIKey: CQMOVLILPICCQB-MOPGFXCFSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.91, ALogP 4.75, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)c(C(C)(C)C)c1
InChIKey: WIIXOGOVCBLROX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cell microsomes using vivid DBOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.61, ALogP 6.52, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): COc1ccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](CC(C)C)N3C2=O)cc1
InChIKey: IAZBBHYVQSVMAS-YADHBBJMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.51, ALogP 4.65, HBA 3, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCC2
InChIKey: RHGALGXOVARNFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 497.44, ALogP 5.7, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2SSc2ccccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: WYQCKNOAYBPKCO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 708.69, ALogP 5.72, HBA 14, HBD 2, PSA 264.9, QED 0.1
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCCCCCCN)c1ccc(OCc2ccccc2)cc1
InChIKey: AZKMINFVLOZYMO-SANMLTNESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.63, ALogP 4.64, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCc4ccccc4)cc3)[nH]c2c1
InChIKey: WWUAIIGXFQPFMA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccccc1)NO
InChIKey: CFRZPUHQNTWSHP-MJGOQNOKSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 413.52, ALogP 3.1, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1
InChIKey: AAXAPRBXIXPQIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P32750
Assay: Inhibition of dog serum BChE using butrylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 451.59, ALogP 4.86, HBA 6, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cnco1
InChIKey: GKOCUWKOXITQPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-KZULUSFZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQID and ATP by mobility shift assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIKey: CFQNYMABKIHTOD-MHRDNBEJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 131.33 nM (pChEMBL 6.880000114440918)
Descriptors: MW 346.42, ALogP 1.18, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIKey: JUPJHVDBZIVSFN-ALTRSKMRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: Binding affinity to murine eIF4E assessed as intrinsic fluorescence quenching of tryptophan residues by fluorescence spectrophotometric method
Measurement: Kd = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 473.3, ALogP -2.31, HBA 12, HBD 6, PSA 226.42, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIKey: YBHXIMPOGZHPJE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 449.94, ALogP 4.52, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCc3c(nc(C(C)(C)C)n3CC3CC3)C2)no1
InChIKey: RNZIBZFYRWYBOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 378.5, ALogP 2.63, HBA 6, HBD 0, PSA 81.23, QED 0.82
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5C(F)(F)F)cc4)cccn23)cn1.Cl
InChIKey: GKTARGBRMJOEMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCNCC4)nc23)cc1OC
InChIKey: QZKXRJMVQTZACR-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.52, ALogP 3.79, HBA 8, HBD 2, PSA 95.93, QED 0.47
Compound (SMILES): Cn1ncc2c1C(=O)c1ccccc1-2
InChIKey: YAFXCRLTVRLBST-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 184.2, ALogP 1.63, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COC1CN([C@H]2CC[C@H]([C@@H](C)n3c(C)c(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c4ccccc43)CC2)C1
InChIKey: BRDRNNHCHFSJKN-CEMLEFRQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 536.74, ALogP 5.05, HBA 6, HBD 2, PSA 79.36, QED 0.39
Compound (SMILES): CC(C)(O)C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: CBTLVHJOPIXFMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2714 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.45, ALogP 2.66, HBA 6, HBD 3, PSA 86.3, QED 0.61
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCCCc1cccc(n1)Nc1cc2ccn1
InChIKey: BUEIIDNJPLCPBE-BXKMTCNYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 446.51, ALogP 2.18, HBA 7, HBD 2, PSA 120.24, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([C@H](N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-HXUWFJFHSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs in presence of CYP4F inhibitor HET0016 by cell titer Glo reagent based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3cccc4ccccc34)cc2-c2ccc(OCc3cccc4ccccc34)cc2)n[nH]1
InChIKey: HFBQSYICZWVUGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 549.63, ALogP 8.18, HBA 4, HBD 2, PSA 80.14, QED 0.2
Compound (SMILES): CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN(CCO)CCO)cs3)ccc21
InChIKey: GYURERRGPSAKIV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 563.51, ALogP 5.63, HBA 8, HBD 3, PSA 99.85, QED 0.22
Compound (SMILES): CCc1ccc(NC(=O)c2cc3cccc(O)c3oc2=N)cc1
InChIKey: HXXCNYPJYOGDGN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell number by CCK8 assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.34, ALogP 3.43, HBA 4, HBD 3, PSA 86.32, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2cc(Nc3ccccc3)c(O)cc12
InChIKey: DWEIAMLKRHTLSK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.38, ALogP 4.11, HBA 5, HBD 2, PSA 63.49, QED 0.56
Compound (SMILES): O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1
InChIKey: HOYXFXCLPCBVPO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 382.85, ALogP 2.62, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COc1ccncc1-c1ccc(COC2CN(C#N)C2)cc1
InChIKey: ALAHBPHJNXPICR-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.34, ALogP 2.44, HBA 5, HBD 0, PSA 58.38, QED 0.79
Compound (SMILES): NC(=O)c1cccc(CNC2CCN(c3ccc(F)c(Cl)c3)C2)c1
InChIKey: WFLAIMWDHDADBE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.82, ALogP 2.95, HBA 3, HBD 2, PSA 58.36, QED 0.87
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CCCCC2)cc1
InChIKey: PHHBYBVJBFUUCM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HuH7 cells by luciferase reporter gene assay
Measurement: EC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 604.53, ALogP 9.57, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): COC(=O)C1=Cc2ccccc2OC(=O)C1
InChIKey: VYYOBIPGDFUPNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.21, ALogP 1.55, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): COC(=O)C1=Cc2ccc(C)cc2OC(=O)C1
InChIKey: URVAGYDVWYCQJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.86, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): O=C(c1ccc2c(ccn2-c2nccc(F)n2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIKey: LTIRQAPPAPBZPT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 491.55, ALogP 2.3, HBA 8, HBD 0, PSA 87.46, QED 0.41
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=S)Nc1ccc(OC)cc1
InChIKey: BGBMXSRBKUAWQK-FIHZECKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 6651.8 nM (pChEMBL 5.179999828338623)
Descriptors: MW 525.76, ALogP 6.7, HBA 5, HBD 2, PSA 71.95, QED 0.25
Compound (SMILES): O=C(Cc1ccc2c(c1)CCC2)NCc1cc(C(F)(F)F)nn1-c1ccc(F)cc1
InChIKey: WRRNUKAKPKPAIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.41, ALogP 4.38, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1
InChIKey: HOYXFXCLPCBVPO-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.85, ALogP 2.62, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): O=C(O)CCCc1ccc(OCC2=C(c3ccc(C4CC4)cc3)CCCC2)cc1
InChIKey: MQTLWULQQFNNGR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at FFA4 (unknown origin) expressed in CHO-K1 cells by BRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.52, ALogP 6.38, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COC(C)(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
InChIKey: VHGGVTVFPZUWCU-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 658.64, ALogP 5.79, HBA 9, HBD 2, PSA 144.51, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4F)n3)nc2)CC1
InChIKey: MUXJHEOYNWDALU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 3708.9 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): CCOP(=O)(CC)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: YYBFEFRSPAEKQD-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.37, ALogP 5.61, HBA 4, HBD 0, PSA 52.33, QED 0.43
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N/N=C/C1CCCCC1
InChIKey: KGXSMGDZLIECIT-UDWIEESQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.4, ALogP 3.78, HBA 2, HBD 2, PSA 57.25, QED 0.64
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SSPZYLNFWHZLPD-QCIURMBNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.36, ALogP 0.79, HBA 8, HBD 6, PSA 139.84, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)c(C)c4)nc3)cc1)CC2
InChIKey: RVKZILJYSBMFEK-OQLLNIDSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 626.76, ALogP 7.51, HBA 7, HBD 1, PSA 85.81, QED 0.15
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-JCAOREMYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): Cc1cc(Cl)c(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: BRZYCGTUHFLYKB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 432.91, ALogP 5.28, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)CCC3)n(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CDVATVJSTMFIJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.52, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CC(C)C[C@@H](NC1CCC(C(F)(F)F)CC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: FVTBPGJWNYCKKC-CGSZWWBZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 533.64, ALogP 4.55, HBA 5, HBD 3, PSA 100.35, QED 0.46
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccccc2)no1)NO
InChIKey: OVNOAUWBQFKVEC-MOPGFXCFSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 438.53, ALogP 3.88, HBA 6, HBD 2, PSA 108.56, QED 0.5
Compound (SMILES): O=C(O)C1CCN(c2cccc(OC(F)(F)F)c2)C1
InChIKey: IGPVHFWHBQZNCW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 275.23, ALogP 2.5, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1cccc(NS(C)(=O)=O)c1
InChIKey: ZAXWFSSGAMZORJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 385.45, ALogP 3.53, HBA 6, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)CN(C)Cc4ccccn4)c3)[nH]c2c1
InChIKey: XZFRSRFJZMNCHJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 385.47, ALogP 4, HBA 4, HBD 2, PSA 73.91, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIKey: OXJNJCIZJGRXCX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 284.14, ALogP 4.1, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccccc4)n3)nc2)CC1
InChIKey: RNTBASVIMIRUAC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 3.63, HBA 7, HBD 2, PSA 69.21, QED 0.64
Compound (SMILES): CC1(O)CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2C#N)C1
InChIKey: XJOWZMINWBTRJB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 486.58, ALogP 4.49, HBA 9, HBD 2, PSA 108.46, QED 0.5
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)NCc4ccccc4)cc3)sc2c1
InChIKey: NSBSEDBIIAWIEU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.49, ALogP 4.49, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(CC3CCC3)c12
InChIKey: CSFVNWLUHMFCDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 217.27, ALogP 1.9, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): O=C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: OXKRQDPLXVWTMG-VFLNYLIXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 isolated from rat seminal vesicles assessed as reduction of PGG2 to PGH2 using arachidonic acid substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 538.94, ALogP 4.04, HBA 5, HBD 3, PSA 116.73, QED 0.3
Compound (SMILES): O=C1C=C(c2cccnc2)C(=O)c2c(CCNC3CCCCC3)c[nH]c21
InChIKey: IVBIHPIVLAKRIR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.43, ALogP 3.34, HBA 4, HBD 2, PSA 74.85, QED 0.87
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YBJBHTIPCKIVHE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.39, ALogP 3.66, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CN(C)CCCN(C)c1nc(N2CCC[C@H]2CC#N)c2sccc2n1
InChIKey: QHSMSZFCKTWLKD-AWEZNQCLSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using p60 SRC(2 to 16) as substrate by CPM dye based fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.52, ALogP 2.96, HBA 7, HBD 0, PSA 59.29, QED 0.76
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCCC2CNCCO2)cn(Cc2ccccc2)c1=O
InChIKey: CMAOQOYFIZBHPA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.49, ALogP 0.75, HBA 6, HBD 3, PSA 101.46, QED 0.56
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MTKYCXWUJSYIMK-CNHKJKLMSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.74, ALogP 2.7, HBA 5, HBD 5, PSA 117.94, QED 0.22
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: OUCUNVKXSOPBBS-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 415.47, ALogP 2.53, HBA 8, HBD 4, PSA 116.47, QED 0.45
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(Cl)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ODNKSLDGFCIXQD-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of human recombinant His6Gb1-tagged HIF2alpha PAS B domain (240 to 350 residues)/human recombinant His6/FLAG-tagged ARNT PAS B domain (356 to 470 residues) interaction incubated for 15 mins by by AlphaScreen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 389.83, ALogP 3.57, HBA 5, HBD 1, PSA 78.16, QED 0.85
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(C(C)C)cc1
InChIKey: FIPMUXBLEXJJMY-OBGWFSINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by ELISA
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.51, ALogP 7.23, HBA 2, HBD 0, PSA 29.96, QED 0.27
Compound (SMILES): Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: IGLVCZKBEMGZFY-UHFFFAOYSA-M
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC binding to recombinant wild-type human TRAP1 expressed in Escherichia coli BL21 (DE3) measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 758.65, ALogP 7.45, HBA 8, HBD 1, PSA 88.08, QED 0.08
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXMUBPOUNKVXGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 545.69, ALogP 4.58, HBA 9, HBD 3, PSA 107.78, QED 0.22
Compound (SMILES): CC1(C)CCC2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YHNHSSDLPGLYQH-MAVBWZAMSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CCn1cc(NC(=O)OCc2ccccc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: UBDSIFRJTIPBCN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 490.63, ALogP 5.49, HBA 7, HBD 2, PSA 79.62, QED 0.36
Compound (SMILES): CCc1ccc(-n2cc(CSC3=NC(c4ccccc4)CC(=O)N3C)nn2)cc1
InChIKey: KRRGPDKRRGOQPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin) after 30 mins by Kinase-Glo assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.53, ALogP 4.02, HBA 6, HBD 0, PSA 63.38, QED 0.64
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: CEYIJYHWWSYEHH-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.28, ALogP 3, HBA 3, HBD 2, PSA 90.19, QED 0.61
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc4cnccc4c3)nc2c1
InChIKey: ZWDKFJHUHPERRH-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): COc1c2c(cc3c1[C@H](c1ccccc1)[C@@]1(O)C(=O)N4C[C@H](Cc5ccccc5)N(C(C)=O)C[C@@H]4[C@@H]31)OCO2
InChIKey: HPVOHQVKBZIFOZ-MPPANQFJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human SW620/AD300 cells assessed as potentiation of doxorubicin-induced antiproliferative activity by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay (Rvb = 4.9 microM)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 526.59, ALogP 3.07, HBA 6, HBD 1, PSA 88.54, QED 0.56
Compound (SMILES): CO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: CKPFEBYAYLCXDR-RDPSFJRHSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.54, ALogP 5.4, HBA 3, HBD 2, PSA 65.56, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(C)CC1CC1)C2
InChIKey: GQXDZJIKCFXLFV-NMORVGMBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.59, ALogP 4.35, HBA 5, HBD 0, PSA 55.15, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)CC(S)C2=O)cc1
InChIKey: URFWWEIYKPUIMW-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 221.28, ALogP 1.56, HBA 3, HBD 1, PSA 37.38, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: NGJNMKMKJJDMSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 541.65, ALogP 3.06, HBA 5, HBD 2, PSA 121.01, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
InChIKey: CGIZKNXZEWIIHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.76, ALogP 6.3, HBA 5, HBD 3, PSA 88.02, QED 0.16