lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIKey: JOMBGXFENCGRHG-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.58, ALogP 3.86, HBA 9, HBD 3, PSA 123.22, QED 0.35
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4ccccc34)no2)CCCN1c1ccc(F)cc1
InChIKey: INPXXSBDQZLXKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.43, ALogP 5.47, HBA 4, HBD 0, PSA 59.23, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4C[C@H](N)C[C@H](C(F)(F)F)C4)c23)c1
InChIKey: WUSZGZSHIMXCHY-QWHCGFSZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 420.83, ALogP 3.87, HBA 5, HBD 2, PSA 94.62, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: HDIDRNXEQYSREK-JJLCTKRUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1239.25
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: OWDDFDCTOXWCPW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.9, ALogP 4.96, HBA 6, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIKey: FRWCPHGQBFRFLJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.3, ALogP 4.86, HBA 3, HBD 1, PSA 80.44, QED 0.61
Compound (SMILES): O=C1C2=CC=CC3NN=C(c4ccccc41)C23
InChIKey: HJJSEANNATVFNW-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Competitive inhibition of MPS1 (unknown origin) in presence of ATP
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 222.25, ALogP 1.67, HBA 3, HBD 1, PSA 41.46, QED 0.73
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)F)o2)cc1=O
InChIKey: HUAFIQJRZLYLOU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein 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 Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 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 substrate H-Pro-Phe-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 568.97, ALogP 5.64, HBA 9, HBD 1, PSA 117.07, QED 0.26
Compound (SMILES): CO[C@H](CNC(=O)/C=C/c1ccc(O)cc1)c1ccc(O)c(O)c1
InChIKey: PWVYDEWJGSOBQD-MDGVGCGJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: EC50 = 46870 nM (pChEMBL 4.329999923706055)
Descriptors: MW 329.35, ALogP 2.32, HBA 5, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): CN1C=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC1=O
InChIKey: MILYVJHFQZBFLE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.82, ALogP 3.91, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2F)CC(=O)N1
InChIKey: ZKFRFZZMKNAWMO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.81, ALogP 4.1, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-AOVYYNQDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): Cc1nnc(-c2ccc(-c3cccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: WVEMQMZNHLSZPR-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.41, ALogP 4.37, HBA 5, HBD 1, PSA 79.46, QED 0.66
Compound (SMILES): N#Cc1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: KTITUXPZGXKXGO-FCHUYYIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 272.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 438.54, ALogP 4.1, HBA 6, HBD 3, PSA 98.53, QED 0.42
Compound (SMILES): CN1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: DYBRCDUVXHJNFH-NVNXTCNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.47, ALogP 2.05, HBA 6, HBD 2, PSA 69.62, QED 0.83
Compound (SMILES): COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccn2)Cc2ccccn2)C[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: LCQOMXBTAAQLRZ-IHLOFXLRSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to bacterial NDM-1 (unknown origin) using nitrocefin as substrate assessed as inhibition constant
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 580.69, ALogP 4.48, HBA 8, HBD 0, PSA 94.09, QED 0.23
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@]2(C)CNCCCCc1ccccc1
InChIKey: RVUJQNGLZGJMOR-CWJKEVGVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 331.5, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1ccc2cccnc21
InChIKey: HVYNCNZJQZOKFM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q3T9X0
Assay: Inhibition of mouse GLUT9 transfected in human HEK293 cells assessed as inhibition of uric acid induced current by cell patch-clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.14, ALogP 3.74, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: CEWWVKCNKXKZPU-MNOVXSKESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 5625 nM (pChEMBL 5.25)
Descriptors: MW 259.36, ALogP 2.14, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(Br)cc34)C(=O)NC2=O)cc1OC
InChIKey: IQWMYJBSGSTGDX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 535.4, ALogP 4.28, HBA 7, HBD 1, PSA 87.38, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)c(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)o1
InChIKey: SACFKAQHYIPQQI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 4.7, HBA 5, HBD 1, PSA 83.22, QED 0.56
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)n2)[C@H](C)C1
InChIKey: AFODACVBVYKBHF-HUUCEWRRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): Cc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)c(F)c1
InChIKey: PSYQFKVOPBGHPQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 379.39, ALogP 3.25, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N3CCCCC3)c2)nc(N2CCNCC2)c1
InChIKey: NCAVLXJPDIQUIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.47, ALogP 1.64, HBA 6, HBD 2, PSA 87.38, QED 0.86
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: UDUOPLWXKIPDOP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.81, ALogP 7.68, HBA 4, HBD 0, PSA 30.19, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@H]1CC(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PSZBBHQYVVVGDN-LNKBOCRRSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity of WDR5 F266A mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1790.88
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(C(C)C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YIMAKQTUOUEOQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 565.1, ALogP 4.46, HBA 4, HBD 2, PSA 129.58, QED 0.35
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCC[C@@H]4N)n3)ccc2C1
InChIKey: PZYBLSPLGOUITO-VQTJNVASSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1967 nM (pChEMBL 5.710000038146973)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): COc1cccc(CC2NC(=O)[C@@H]3CCCN3C2=O)c1I
InChIKey: JXJWEHRWJDWVAY-DTIOYNMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.22, ALogP 1.33, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)CC)C3)CC1
InChIKey: CXIFNIBTDFSMJP-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activation of human cloned muscarinic M2 receptor expressed in CHO-K1 cells by Calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.54, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccc4Cl)n3)nc2)o1
InChIKey: GDKMTAYROAHHCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.75, ALogP 3.42, HBA 8, HBD 0, PSA 95.41, QED 0.52
Compound (SMILES): CCN(CCc1ccc(OC)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: PHRGBSWSWQOVKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.54, ALogP 5.35, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): O=C(NCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: LZIYLKDWSGVRDT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 664.5, ALogP 4.42, HBA 10, HBD 5, PSA 171.07, QED 0.04
Compound (SMILES): Cc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: OUWDZJIZWQEYKX-DORSKGMSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 513.63, ALogP 5.34, HBA 4, HBD 2, PSA 68.8, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: UOFXATWSYOZOJM-IBGZPJMESA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.51, ALogP 2.7, HBA 7, HBD 4, PSA 164.15, QED 0.35
Compound (SMILES): CCOC(=O)C(Cc1ncccn1)OC(=O)Nc1c(C)cccc1C
InChIKey: REWYYKRKDHMACN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.38, ALogP 2.82, HBA 6, HBD 1, PSA 90.41, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)c1
InChIKey: HTTAFUMOTSVYPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.55, ALogP 4.23, HBA 9, HBD 3, PSA 146.28, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCCc2scc(Cc3cnc(C)nc3N)c2C)cc1
InChIKey: WNYYFUMDLGBIBZ-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incubated for 30 mins followed by pyruvate addition by microplate reader analysis
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 396.52, ALogP 3.31, HBA 6, HBD 2, PSA 90.13, QED 0.64
Compound (SMILES): COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: JLHTUHPOTUETFI-USYHLRJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Displacement of [3H]-DAGO from calf cortex MOR receptor assessed as inhibition constant
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.5, ALogP 2.89, HBA 5, HBD 1, PSA 63.79, QED 0.78
Compound (SMILES): CN(C)CCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RXIBZUMVYIXZGT-QCUYGVNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.47, ALogP -1.29, HBA 11, HBD 4, PSA 156.58, QED 0.37
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@@H](O)C1
InChIKey: FVPJVVCEMRSGLC-HLRQEUIKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: JNNWHJKTXGGXQH-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 579.54, ALogP 4.42, HBA 9, HBD 2, PSA 137.49, QED 0.33
Compound (SMILES): CO[C@@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-FYVPPRJRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1C)NC(=O)CNCc1ccccc1
InChIKey: WWGLLMVFGNXMSU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 1.99, HBA 5, HBD 2, PSA 76.66, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(NC(C)C)nc1Nc1ccc2[nH]nnc2c1
InChIKey: ARVIFQNRWRAVNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.49, ALogP 3.07, HBA 7, HBD 4, PSA 124.69, QED 0.47
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)cc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: CEGOOTALFMAFPK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as substrate incubated for 1 hr followed by substrate addition measured after 40 mins in presence of E1 by HPLC analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.48, ALogP 3.44, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)cnc2-c2ccc(C)cc2F)c(F)c1
InChIKey: MRYMTBGEMJLVPK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 487.51, ALogP 5.36, HBA 4, HBD 3, PSA 91.32, QED 0.25
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIKey: JPOQAZCPBZGOHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 4.32, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: QIOFYIWJXGFHEN-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.54, ALogP 3.68, HBA 7, HBD 4, PSA 164.4, QED 0.3
Compound (SMILES): Cc1cccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)o2)c1
InChIKey: BOGAVACQQTXEQJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 345.4, ALogP 2.84, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnc2[nH]cc(-c3cncc(F)c3)c2c1
InChIKey: PQTQLUTZZMZVNJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 5679 nM (pChEMBL 5.25)
Descriptors: MW 483.35, ALogP 6.45, HBA 3, HBD 3, PSA 82.7, QED 0.29
Compound (SMILES): Cn1ncc2c(NC3CC(F)(F)C3)nc(NCC(N)c3cccnc3)nc21
InChIKey: VMURDPLZFLZNDJ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 374.4, ALogP 2.08, HBA 8, HBD 3, PSA 106.57, QED 0.61
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3)c[nH]c12
InChIKey: CJVGETZWVRPNOL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 6187 nM (pChEMBL 5.210000038146973)
Descriptors: MW 243.29, ALogP 2.4, HBA 3, HBD 2, PSA 61.54, QED 0.73
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCCCCCCC(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: IKCHZDNFNSMGAW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 977.18, ALogP 5.32, HBA 18, HBD 5, PSA 252.16, QED 0.01
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)c(F)c1
InChIKey: LRJQZDPAGCKASQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 379.39, ALogP 3.25, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): O[C@@H]1c2ccncc2N[C@H](c2ccccc2Cl)[C@H]1n1nnc2ccccc21
InChIKey: KQXDAEYDBNIDOE-VAMGGRTRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of 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: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.83, ALogP 3.92, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): O=C(NC(C(=O)N1CCC[C@H]1CO)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CJECLTVINLBQFB-XEGCMXMBSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.5, ALogP 5.85, HBA 3, HBD 2, PSA 69.64, QED 0.38
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(C(=O)NCCN(C)C)c5)c4C)nc23)C1
InChIKey: YZJMNRCVONRLKU-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 657.64, ALogP 3.92, HBA 8, HBD 3, PSA 128.25, QED 0.24
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1.Cl
InChIKey: BVJIZEVEBFRYRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 422.92 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.43, ALogP 3.25, HBA 6, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): OB1OCc2ccc(-n3cc(COc4ccccc4)nn3)cc21
InChIKey: KNZBJGVIIFMHFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 204.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 307.12
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C)c(C)cn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: BOBOVZMIAKRHSA-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.5, ALogP 2.53, HBA 11, HBD 3, PSA 144.66, QED 0.38
Compound (SMILES): Cc1ccccc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: QBYZTURIHNTHGN-KBPBESRZSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 307.4, ALogP 3, HBA 5, HBD 2, PSA 68.24, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: SGQXDZKCCOUKLA-NRFANRHFSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.44, ALogP 4.93, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
InChIKey: AHCWMIWQLGTZKD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 444.53, ALogP 4.75, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccccc2)c1
InChIKey: GHICSFRZQKAEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1
InChIKey: HBAKENYGUBHMML-WUXMJOGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) transfected in CHO cells assessed as decrease in NEN 4- hydroxylation
Measurement: IC50 = 122.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 273.34, ALogP 4.32, HBA 2, HBD 1, PSA 43.09, QED 0.44
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCOCC2)cc1
InChIKey: FQOJBQCMVKERQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.87, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.65
Compound (SMILES): CC(C)(C)Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C1CC1
InChIKey: HMBRZJOJUDQVDX-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 365.49, ALogP 3.48, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnccn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: PCEUHOCLFROCIG-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 1.62, HBA 6, HBD 1, PSA 95.5, QED 0.76
Compound (SMILES): CC(C)=CCN1c2cccc3c2C(=Cc2cccnc21)N(C)C3=O
InChIKey: UDGYPSOMOPHSEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 317.39, ALogP 4.08, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)C1
InChIKey: PDSVUIKLWZAQEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 352.36, ALogP 2.54, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): COc1cn([C@@H](C[C@@H]2CCCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: WVQIDDPAQZTNTF-URXFXBBRSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma Kallikrein using H-Pro-Phe-Arg-AMC as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 535.98, ALogP 4.89, HBA 7, HBD 2, PSA 130.65, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCCl)c(=O)c2cc1F
InChIKey: KNXQUKKKMQRIRE-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) assessed as ATP hydrolysis using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins in presence of ATP by luciferase assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 513.1, ALogP 6.6, HBA 5, HBD 1, PSA 50.16, QED 0.21
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)[C@H](F)C2
InChIKey: RBKUARNZLBUCAG-ZYHUDNBSSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.82, ALogP 3.54, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Oc2ccc3[nH]ccc3c2)n1
InChIKey: NLUNRZKTOSCDJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.42, ALogP 2.12, HBA 8, HBD 4, PSA 161.9, QED 0.4
Compound (SMILES): FC(F)c1nnc(-c2cnc(NC3(c4ccccc4)CCC(F)(F)CC3)nc2)o1
InChIKey: NVPHDDRTCZOXBI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.37, ALogP 4.98, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1cccs1
InChIKey: JGBYIKGGORZOAB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 481.38, ALogP 4.32, HBA 6, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: JTNUJRNQZKESLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 653.09, ALogP 5.65, HBA 4, HBD 2, PSA 129.58, QED 0.21
Compound (SMILES): Cc1nn(C)c2nc(NCC(C)(C)N)nc(Nc3cccc(C(F)(F)F)c3)c12
InChIKey: VVJCOGBWPQHNAO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.42, ALogP 3.58, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2cc(C)no2)cc1
InChIKey: GTYBVKPHSSNMQK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 511.5, ALogP 6.29, HBA 5, HBD 2, PSA 97.22, QED 0.27
Compound (SMILES): COc1cc2c(C(=O)N3CCC(F)CC3)cn(-c3cccc(C(C)C)c3)c(=O)c2cc1OC
InChIKey: CBAVQJSTMOXRAO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of LPA-induced cAMP accumulation preincubated for 30 mins followed by Eu-cAMP tracer addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 452.53, ALogP 4.71, HBA 5, HBD 0, PSA 60.77, QED 0.56
Compound (SMILES): C[C@H](Nc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C)C1CC1
InChIKey: KCXIOTWYGJVEJQ-LRDDRELGSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): C#CCOc1ccn2c(c1)nc1c2c(=O)n(CCC)c(=O)n1CCCNC(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: GQJPGXUBGVKCMG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3AR preincubated for 4 hrs followed by [3H]PSB-11 addition and measured after 0.5 hrs
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.56, ALogP 1.71, HBA 10, HBD 1, PSA 133.77, QED 0.18
Compound (SMILES): CCCCc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: IOZHABZCYXZLPW-AAEUAGOBSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.36, HBA 5, HBD 2, PSA 68.24, QED 0.88
Compound (SMILES): C(=C\c1ccc2[nH]ncc2c1)\CN1CCC(Cc2ccccc2)CC1
InChIKey: OMPCMJFUWAFNPP-DAXSKMNVSA-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 assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 331.46, ALogP 4.53, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCCNC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: QJQGROICABBOFT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7834.3 nM (pChEMBL 5.110000133514404)
Descriptors: MW 494.02, ALogP 2.75, HBA 7, HBD 6, PSA 140.3, QED 0.18
Compound (SMILES): CC(C)n1nc(CC(=O)Nc2ccc3c(c2)[nH]c(=O)n3C)c(=O)c2ccc(Br)cc21
InChIKey: SWQSQWWVOIEXPK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in TNF alpha level preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: EC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 470.33, ALogP 3.1, HBA 6, HBD 2, PSA 101.78, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c(OC)c1
InChIKey: ZPQMJWAPZQDKRB-ULWUHOHFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki > 27 nM (pChEMBL 7.568999767303467)
Descriptors: MW 613.56, ALogP 6.36, HBA 5, HBD 4, PSA 91.49, QED 0.26
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccccc3)CC2)c2ccc(-c3ccncc3)cc2o1
InChIKey: WLCLLNWPEADTOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 4.88, HBA 6, HBD 1, PSA 67.6, QED 0.28
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1cc2c(s1)CCCn1nccc1-2
InChIKey: VSDGECIXHSBSCL-KUGOCAJQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 410.52, ALogP 3.57, HBA 5, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): COc1cc(-c2cnc3cc(N4CC(F)(F)C4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIKey: HWSYLCVSNZMWCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.4, ALogP 3.77, HBA 6, HBD 1, PSA 68.1, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3CP(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: PENLANWPJONOQC-UHFFFAOYSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 337.3, ALogP 2.08, HBA 4, HBD 4, PSA 119.07, QED 0.54