lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2ccc(Cl)o2)cc1
InChIKey: JCFXDMJIRBCALF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448, ALogP 6.21, HBA 4, HBD 0, PSA 51.91, QED 0.48
Compound (SMILES): Nc1nn(C(=O)c2ccccc2)c(N)c1C(=S)Nc1ccc(Cl)cc1
InChIKey: PWHJZOWHWTWHOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase associated DNA polymerase independent RNase H activity using 5-GTTTTCTTTTCCCCCCTGAC-3 Fluorescein/5CAAAAGAAAAGGGGGGACUG-3-Dabcyl RNA/DNA template-primer as substrate by multilabel counter plate reader method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 371.85, ALogP 3.18, HBA 6, HBD 3, PSA 98.96, QED 0.61
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1ccccc1
InChIKey: JEGXOXOIPRQDMT-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 352.37, ALogP 2.56, HBA 3, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): CCc1cc(-c2ccncc2)cc(CC)c1Nc1cccc(CN(CC)CCN2CCOCC2)c1C(=O)O
InChIKey: VCVSAKRBVNMDSR-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 516.69, ALogP 5.47, HBA 6, HBD 2, PSA 77.93, QED 0.33
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOC3)C2)cc1
InChIKey: ACLRNCDEYTZTFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 346.43, ALogP 3.67, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): COc1ccc(Nc2cn[nH]c2)nc1-c1cccc(F)c1
InChIKey: IKSVMOANJZMIFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.29, ALogP 3.36, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CCC(=O)n1nc(-c2ccccc2F)nc1NCc1ccccc1
InChIKey: URRRSTRASBRDPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.36, ALogP 3.75, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2C#N)cc1C(=O)NCCN
InChIKey: WTJYTHDYBFKMIU-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 584.04, ALogP 5.33, HBA 5, HBD 2, PSA 102.46, QED 0.39
Compound (SMILES): CC(C)[C@H](NC12CC3CC(CC(N)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: OEKINQHMFQVBBQ-OSIZCDOHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.54, ALogP 3.19, HBA 3, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)ccc1OC
InChIKey: RADZCJCMMQXDPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 4.14, HBA 6, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): N#CCc1cnc(C2=CC3OCCOC3C=C2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: CCXKVTIVNJHHRW-KPQWGBOZSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 487.56, ALogP 2.28, HBA 9, HBD 1, PSA 118.19, QED 0.66
Compound (SMILES): CC(C)[C@H](Nc1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)c1=O)C(=O)O
InChIKey: NBHTZQPIUPPZTG-HOTGVXAUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid-beta (unknown origin) aggregation at 1:10 compound:amyloidbeta ratio incubated for 24 hrs by ThT fluorescence assay
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 445.52, ALogP 2.35, HBA 7, HBD 4, PSA 133.83, QED 0.41
Compound (SMILES): O=C(NCc1cn2cc(C(Cc3ccccc3)NCC3CCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: ODIHWYUQCGENPE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 506.61, ALogP 3.95, HBA 7, HBD 2, PSA 92.8, QED 0.32
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc(Br)cc1
InChIKey: RMNZCGCTZXGMOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.36, ALogP 3.89, HBA 6, HBD 2, PSA 79.27, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1F
InChIKey: ZNCDEDBKQOCMSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 514.95, ALogP 5.22, HBA 9, HBD 1, PSA 109.56, QED 0.34
Compound (SMILES): O=C1CC2(CN(CCc3cccc(F)c3)C2)CN1c1ccccc1
InChIKey: XBUKATJHVDJBLO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 393.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 324.4, ALogP 3.11, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: YXQQDNTZJAXMNL-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 585.97, ALogP 5.25, HBA 9, HBD 1, PSA 108.86, QED 0.28
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-n2ccnc2)cc1
InChIKey: QMMNAVKAIUPSEK-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 470.54, ALogP 2.26, HBA 9, HBD 1, PSA 108.32, QED 0.41
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)CCCCCCN)c3)oc12
InChIKey: WKHUUAPNAUPBEU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 35 mins by EROD assay
Measurement: IC50 = 28.73 nM (pChEMBL 7.539999961853027)
Descriptors: MW 522.57, ALogP 5.63, HBA 7, HBD 2, PSA 113.02, QED 0.19
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCNS(C)(=O)=O)C3)cc1C#N
InChIKey: DLQAYGZRSRTBFW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 252.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.58, ALogP 2.75, HBA 6, HBD 1, PSA 108.73, QED 0.6
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)Cc1nn(C([2H])([2H])[2H])nc1-2
InChIKey: RAGWFCJNLPTZOE-WTJPRRJNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 432.49, ALogP 2.91, HBA 9, HBD 2, PSA 117.93, QED 0.57
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(N2CC(F)(F)C2)cc1
InChIKey: HJEZQQXWWAZWEB-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 531.98, ALogP 3.36, HBA 9, HBD 1, PSA 93.22, QED 0.36
Compound (SMILES): CCCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccccc3)cc2OC)c2nnn(CCCc3ccccc3)c2n1
InChIKey: ICJRZLVXRQXZQD-RRPNLBNLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 610.78, ALogP 6.81, HBA 10, HBD 1, PSA 96.21, QED 0.1
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1cccc(n1)N2
InChIKey: ZEAJJEHCOSPUQW-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 (unknown origin)
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 486.54, ALogP 3.2, HBA 10, HBD 3, PSA 128.11, QED 0.4
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2OC(F)F)s1
InChIKey: ZGPPNXXJUYVSJX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 427.82, ALogP 3.82, HBA 8, HBD 1, PSA 99.12, QED 0.6
Compound (SMILES): CC(Nc1ccc2c(C3CCCC3)c(C#N)c(=O)n(Cc3ccccc3)c2c1)c1ccccn1
InChIKey: NYWNPNNUIHGHJC-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.57, ALogP 6.15, HBA 5, HBD 1, PSA 70.71, QED 0.38
Compound (SMILES): C[C@H](CC(F)(F)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BAAUSBFPCCBIKT-FHAGEWQDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.56, ALogP 3.69, HBA 4, HBD 4, PSA 97.99, QED 0.53
Compound (SMILES): CC(O)CNC(=O)C1CCN(C(=O)c2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)CC1
InChIKey: BFCBAFPCVFKSPV-RJVBHCBSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 528.67, ALogP 4.05, HBA 4, HBD 4, PSA 110.77, QED 0.45
Compound (SMILES): C[C@@H]1CCc2c1nc1c(c2NC(=O)N=[S+]2([O-])NC(=O)c3ccc(C(C)(C)O)cc32)CCC1
InChIKey: YLYVMVQLEBNWCE-KKPWUCEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production measured after 3 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.55, ALogP 3.56, HBA 5, HBD 3, PSA 126.74, QED 0.6
Compound (SMILES): C[n+]1cncc(I)c1
InChIKey: XTDXNOKSMWTDMK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.46
Compound (SMILES): COCCN1CCN(c2ncccc2C2Nc3ccccc3-n3cccc32)CC1
InChIKey: QXTJYBUZBUBHRU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of recombinant SIRT6 (unknown origin) deacetylase activity using fluoro peptide as substrate by microplate reader analysis
Measurement: EC50 = 38770 nM (pChEMBL 4.409999847412109)
Descriptors: MW 389.5, ALogP 3.16, HBA 6, HBD 1, PSA 45.56, QED 0.73
Compound (SMILES): N#Cc1ccc(/N=C(\N)N2CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)cc1
InChIKey: ABPWLYBLTVJNFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 158.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.53, ALogP 3.26, HBA 8, HBD 2, PSA 133.34, QED 0.41
Compound (SMILES): NC1(COc2cc(F)c3c(c2)CC(CNCCC2CN(c4cnc5c(n4)NC(=O)CO5)C(=O)O2)C3)CC1
InChIKey: XPAXKCIYJFUWIH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.54, ALogP 1.54, HBA 9, HBD 3, PSA 140.93, QED 0.43
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2cccc(Oc3ccc(F)cc3)c2)cc1
InChIKey: JYACTCGCAUYLSW-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 4.75, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): O=C(O)c1ncsc1Cc1ccccc1
InChIKey: HVKBEODEJZOBGK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 43710 nM (pChEMBL 4.360000133514404)
Descriptors: MW 219.26, ALogP 2.43, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5C(N)=O)cc4n3)cc2)CC1
InChIKey: KJCKVNMTMIJGNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.55, ALogP 4.95, HBA 5, HBD 2, PSA 84.14, QED 0.46
Compound (SMILES): Nc1nnc(-c2ccco2)cc1-c1ccccc1
InChIKey: XDZOPVBNIQCJCD-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.26, ALogP 2.99, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): CC(=O)NCCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
InChIKey: BMWQTJNKPBNXIJ-JYRVWZFOSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.39, ALogP 0.76, HBA 4, HBD 3, PSA 90.12, QED 0.57
Compound (SMILES): CO[C@H]1[C@@H](N2CC[C@@H](O)C2=O)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: YBWJBUYRRHZVFX-XPVJRBTNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 536.59, ALogP 3.73, HBA 7, HBD 2, PSA 97.96, QED 0.36
Compound (SMILES): CCS(=O)(=O)Nc1ccc(NC(C)C)nc1Nc1ccc2[nH]nnc2c1
InChIKey: SNRMBUNHVYHBPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.46, ALogP 2.68, HBA 7, HBD 4, PSA 124.69, QED 0.5
Compound (SMILES): O=C(O)c1ccc2nc(CN3Cc4cn(-c5cccc(OCc6ccc(Cl)cc6F)n5)nc4C3)n(C[C@@H]3CCO3)c2c1
InChIKey: BBDSOERKRPNTSG-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 589.03, ALogP 4.99, HBA 9, HBD 1, PSA 107.53, QED 0.26
Compound (SMILES): COC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1
InChIKey: CJGFHPMTWIPYNN-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 630.1, ALogP 5.13, HBA 10, HBD 2, PSA 132.16, QED 0.2
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: ALAIYMDMURYRDI-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)o5)CC4)cc3)nc12
InChIKey: LVFSRLVHTBFDKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 522.36, ALogP 3.28, HBA 5, HBD 2, PSA 125.53, QED 0.43
Compound (SMILES): CN1CC[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: WKJFWQDWRXBVAI-DUBGADTFSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.48, ALogP -1.15, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5C6CCC5COC6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: KFIPMJYXLUAZAW-LGHDPPOTSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 544.99, ALogP 4.31, HBA 9, HBD 2, PSA 93.54, QED 0.5
Compound (SMILES): O=S(=O)(CCCCCCNC(=S)Nc1cccnc1)N(Cc1ccco1)C1CCCC1
InChIKey: KLEPYEKBBLKJGO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full-length recombinant human NAMPT (2 to 491 residues) expressed in Escherichia coli using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence based assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.66, ALogP 4.3, HBA 5, HBD 2, PSA 87.47, QED 0.36
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2=O)cc1
InChIKey: HTQHXVPZJBUCLV-VWLOTQADSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 monomeric capsid protein by SPR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 609.59, ALogP 2.56, HBA 7, HBD 1, PSA 142.4, QED 0.28
Compound (SMILES): C=CCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(O)c3)nn2)s1
InChIKey: VPUSFEPMEYDXGZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 466.57, ALogP 3.69, HBA 8, HBD 3, PSA 129.99, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(OC(C)C)c4)c(F)c3)c2cc1OC
InChIKey: HWSMKKIKJSTKAS-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.52, ALogP 6.61, HBA 6, HBD 2, PSA 90.94, QED 0.29
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5cccnc5)C4)ncnc3n2)cc1
InChIKey: OJMPHPDVYHBNJG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.05, HBA 7, HBD 1, PSA 88.83, QED 0.53
Compound (SMILES): O=C1/C(=C/c2c(O)cc(O)cc2O)Oc2cc(O)ccc21
InChIKey: VBBNHWPCXRIZDL-NSIKDUERSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: KJLHICWSHQCTOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.02, ALogP 6.23, HBA 8, HBD 4, PSA 125.44, QED 0.17
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1cc(Cl)ccc1OCCOC)C2
InChIKey: LACYKPWSCQMDGB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.99, ALogP 2.95, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): CC1COC(c2cncc(-c3ccc(C#N)c(F)c3)c2)O1
InChIKey: ZQJPCKHQNFNBRO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 284.29, ALogP 3.19, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): C=CC(=O)N1CCN2C(=O)c3cc(OCCOC)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: AVGUKEFMXYXUOW-CQSZACIVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 490.92, ALogP 3.11, HBA 6, HBD 1, PSA 88.54, QED 0.49
Compound (SMILES): O=C(c1ccc(O)c(Br)c1)n1ccc2cccnc21
InChIKey: WHRJLVPPLIKDFW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 317.14, ALogP 3.19, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): O=C(NCc1cn2cc(CNC3CCCOC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GEYVMKRGMRXQPL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.48, ALogP 1.54, HBA 8, HBD 2, PSA 102.03, QED 0.48
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cocn2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: SIKNLSBTEAJUDF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 372.81, ALogP 3.92, HBA 7, HBD 1, PSA 82.18, QED 0.7
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZFHLKLQIDSNDHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 8.87 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.03, ALogP 6.73, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): O=C(OCCO)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: XULZFAPICWHAIV-PMACEKPBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.93, ALogP 3.05, HBA 8, HBD 5, PSA 147.76, QED 0.25
Compound (SMILES): [Br-].[Br-].c1cc(SSc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIKey: IKMMWKRBVLGAMC-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 540.8, ALogP 6.36, HBA 4, HBD 0, PSA 14.24, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: CSWQIJHWANKHAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 558.67, ALogP 4.08, HBA 10, HBD 2, PSA 127.04, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(C(F)(F)F)cc1
InChIKey: DANBLBWVACCFGQ-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cell membrane in presence of CP55940 by GTP-gamma-S assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 586.41, ALogP 6.46, HBA 6, HBD 2, PSA 101.38, QED 0.23
Compound (SMILES): O=C(c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)N1CCC[C@H]1CO
InChIKey: QXORWILICKOUNI-KRWDZBQOSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 8963 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.86, ALogP 3.57, HBA 6, HBD 1, PSA 88.69, QED 0.66
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)Nc1ccccc1
InChIKey: KXFIKCJHJBQYSX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 503.56, ALogP 3.34, HBA 8, HBD 3, PSA 146.16, QED 0.3
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccs4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: XDFWBDRLXAWZJR-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.57, ALogP 3.47, HBA 10, HBD 2, PSA 137.49, QED 0.38
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)O
InChIKey: VEVYCASVWQZAKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 384.47, ALogP 5.88, HBA 3, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): COc1cccc(C(=O)c2cc(F)c(NC(=O)/C(C#N)=C(/C)O)cc2O[C@@H](C)C(F)(F)F)c1
InChIKey: UTXVPOMYSHAJFD-IEMQHYRPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.39, ALogP 4.69, HBA 6, HBD 2, PSA 108.65, QED 0.2
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3cnccn3)cc2)cc1.Cl
InChIKey: UETNAPXVOUGPCD-IKBWAYBGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 460.58, ALogP 3.79, HBA 6, HBD 1, PSA 90.57, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: ALLSOGQLAFFHKM-VQKAUQHZSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 (18 to 740 residues) using Mca-APK(Dnp) as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 2134.55
Compound (SMILES): CN(c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: MSTOXQSLZBMLJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.62, ALogP 5.98, HBA 8, HBD 4, PSA 151.15, QED 0.19
Compound (SMILES): O[C@@H]1c2c(C3CC3)n[nH]c2N[C@H](c2ccccc2Cl)[C@H]1n1nnc2ccccc21
InChIKey: MPMKBQUANORLNL-VAMGGRTRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.88, ALogP 4.13, HBA 6, HBD 3, PSA 91.65, QED 0.48
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: ULJQYAQDSOFCIJ-OFXOIJPASA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1000.35
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3O)c(=O)c3ccccc32)cc1
InChIKey: NMIAETUCWFKGKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): CC1CCCC(O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
InChIKey: XEPOYNHLFNATQO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 376.88, ALogP 3.54, HBA 4, HBD 2, PSA 63.49, QED 0.86
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2cccc(Cl)c2)CC1
InChIKey: WYSSPDNIDZWVNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 608.92, ALogP 6.29, HBA 7, HBD 1, PSA 101.82, QED 0.23
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCC3)nc21
InChIKey: JEXRZFADTJJWAF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.4, ALogP 3.42, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): N#Cc1ccc(C2=CCOCC2)cc1NC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: LQRMIZFCJLKWNZ-BIYDSLDMSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 478.55, ALogP 5.2, HBA 4, HBD 2, PSA 99.42, QED 0.51
Compound (SMILES): O=C(CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: WGONYJLROBQISO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 2.45, HBA 7, HBD 3, PSA 103.27, QED 0.43
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)c(C#N)c3)nc(NCC3(N)CC3)nc21
InChIKey: PZIJHMXHNCUNKO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 368.83, ALogP 2.54, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)c2cc[nH]n2)c(Cl)cc1Cl
InChIKey: KLDNMUCZABIVTG-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
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 381.26, ALogP 3.3, HBA 4, HBD 2, PSA 70.25, QED 0.54
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)C5CC56CC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: ZUOYPKKUCQORTM-QYNLNAJJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.99, ALogP 3.96, HBA 5, HBD 2, PSA 74.69, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc32)cc1
InChIKey: KQEBRBBYNXPRBF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 686.21, ALogP 8.49, HBA 6, HBD 1, PSA 82.03, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1C1CC1)N1CC2(CN(C3CCOCC3)C2)C1
InChIKey: QJGKQIBTYQANDZ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 431.48, ALogP 2.46, HBA 5, HBD 0, PSA 62.74, QED 0.73
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(c2ccccc2F)CC1
InChIKey: DSUGIXHMQNHNRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 576.46, ALogP 6.11, HBA 6, HBD 1, PSA 92.59, QED 0.26
Compound (SMILES): O=c1[nH]cnc2c([N+](=O)[O-])cc(N3CCCC3)cc12
InChIKey: OTZMIQYDBRMLIY-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 260.25, ALogP 1.43, HBA 5, HBD 1, PSA 92.13, QED 0.65