lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3C(C)C)cc2)nc2cnccc12)C(N)=O
InChIKey: POYUBVCDGLUCIQ-XMMPIXPASA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.56, ALogP 5.63, HBA 5, HBD 2, PSA 104.69, QED 0.38
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1
InChIKey: ZQLQFWNFWSRBRS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.95, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)cn1
InChIKey: ROQMZVJLDZGGKX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 (781 to 1338 residues) expressed in insect cells incubated for 1 hr by caliper mobility shift assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 538.57, ALogP 5.28, HBA 5, HBD 3, PSA 89.6, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](SC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: LRXMWHOOSFNXAF-ZQPHKPSWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 22959 nM (pChEMBL 4.639999866485596)
Descriptors: MW 2568.58
Compound (SMILES): CC[C@@H](C)n1nc(N2CC(C(C)(C)O)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: RDWYRIOEHIKPRE-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del (746 to 750) mutant autophosphorylation in human PC-9 cells harboring harboring EGFR del (746 to 750) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 551.68, ALogP 3.35, HBA 12, HBD 2, PSA 143.95, QED 0.32
Compound (SMILES): CCC[C@H](CCO)Nc1nc(N)nnc1OCc1nccc(OC)c1OC
InChIKey: MVRHZNUNGWMJAZ-LLVKDONJSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.43, ALogP 1.41, HBA 10, HBD 3, PSA 137.53, QED 0.53
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2cc(C)[nH]c2c1=O
InChIKey: WHKOQEHRVJBOCH-SNAWJCMRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.5, ALogP 3.66, HBA 4, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: ZQZLNUMNWMAXIZ-USIGFJHISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from MOR receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIKey: XHEUJDABOZVRIR-QPLSPKJVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates. In these experiments, 2 nM kallikrein was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 591.09, ALogP 5.4, HBA 6, HBD 3, PSA 133.37, QED 0.31
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccc(F)cc2CNC(=N)NC1=O
InChIKey: LPBWSXVEVLYGDX-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 582.73, ALogP 4.18, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(C)cc12
InChIKey: DREJCZYHSLQQGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.52, ALogP 3.85, HBA 3, HBD 2, PSA 57.36, QED 0.67
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1
InChIKey: NGKJYYMHPLWVQZ-QIKUIUABSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 562.71, ALogP 5.16, HBA 4, HBD 1, PSA 68.88, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(c2ccccc2)CC1)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VHPADIIFLPJJBT-BSUNUJMOSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 preincubated for 30 mins followed by ab20 addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1454.83
Compound (SMILES): Cc1ccncc1-c1ccnn2c(-c3ccccc3)ccc12
InChIKey: AFPTVRCEXSKQIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 285.35, ALogP 4.37, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)[C@H](CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: XIMITGPWYYFUQF-QWAKEFERSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccccc3)c2)c1
InChIKey: RTXOPDIFOPLOGN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 466.46, ALogP 4.68, HBA 5, HBD 3, PSA 93.17, QED 0.38
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccccn4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: DVTCYLIANVYSGL-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.98, ALogP 5.11, HBA 5, HBD 1, PSA 79.7, QED 0.42
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(C4(C)CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: YFIFDFGPNQFIOE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 513.65, ALogP 4.12, HBA 9, HBD 2, PSA 101.1, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3c(F)cccc3F)n2)cc1
InChIKey: PIFBJHJKSNNKCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.29, ALogP 2.39, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)N1C=CN(C2CCCCC2)C(=O)C1
InChIKey: NMXGNEXAVXBXLG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 479.45, ALogP 4.37, HBA 4, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc([C@@](C)(O)CCO)cc3)cn12
InChIKey: SSRCPYMXFHISQW-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 312.37, ALogP 2.19, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): NC(=O)C12CC3CC(CC(NC(=O)CN4CCCN(c5c(Cl)cc(Cl)cc5Cl)S4(=O)=O)(C3)C1)C2
InChIKey: ICWXHBYNGUWUCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO-K1 cells incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.91, ALogP 3.34, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QNSVERAEPFELCD-FEUOBOFCSA-N
Target: Serine protease HTRA2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O43464
Assay: Inhibition of recombinant human HTRA2 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1137.24
Compound (SMILES): COc1ccc(-c2csc(-c3csc(Nc4cc(OC)cc(OC)c4)n3)n2)cc1
InChIKey: WIKKMZMLKRRSDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 823.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 425.54, ALogP 5.7, HBA 8, HBD 1, PSA 65.5, QED 0.41
Compound (SMILES): CN1CCN(CCCOc2ccc3ccccc3c2)CC1
InChIKey: QXTADKACYIMHII-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3 receptor assessed as inhibition constant incubated for 90 mins by scintillation counting method
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.4, ALogP 2.86, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CO[C@@]12Nc3cccc(CC4OC4(C)C)c3[C@]1(O)C[C@@H]1CC[C@@]3(O)[C@@]45O[C@@H]4[C@@H]4O[C@H](C=C(C)C)OC(C)(C)[C@H]4O[C@H]5CC[C@]3(C)[C@]12C
InChIKey: WSSPQHFLVBEQBI-FXWBJDMXSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 651.84, ALogP 5.1, HBA 9, HBD 3, PSA 114.47, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccccc2)cc1
InChIKey: LGPTWMVPELUJPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 412.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): CS(=O)(=O)NCC1(c2ccc(N3CCC[C@@H](NC(=O)Nc4cnc(Cl)cn4)C3=O)cc2)CCC1
InChIKey: CYOMWLMHUQWPLO-QGZVFWFLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.02, ALogP 2.42, HBA 6, HBD 3, PSA 133.39, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3)C2)c(OC)c1
InChIKey: GBDFMYAYBJDFQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 525.58, ALogP 3.36, HBA 8, HBD 1, PSA 129.75, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ASHVLCILWPMAKS-WCLCNARLSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) assessed as inhibition constant preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 885.93, ALogP -0.33, HBA 12, HBD 11, PSA 345.06, QED 0.06
Compound (SMILES): [2H]C([2H])(Oc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(O)cc(Cl)c1C(F)(F)F)C2)C12CCCN1CCC2
InChIKey: XSIWFZYGPJBTKA-BPPAMHLBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 579.07, ALogP 4.36, HBA 8, HBD 2, PSA 76.99, QED 0.54
Compound (SMILES): CCSc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: IJQNEAJXLGLMAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 267.31, ALogP 2.67, HBA 5, HBD 0, PSA 66.64, QED 0.67
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)(C)C)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIKey: WDAONLCPZDOABF-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 482.8, ALogP 4.56, HBA 5, HBD 2, PSA 94.94, QED 0.56
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(F)cc(F)c2OC1C(F)(F)F
InChIKey: OYFAOYSXNIGVOR-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 281.14, ALogP 2.91, HBA 3, HBD 0, PSA 52.37, QED 0.45
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: VXUMWJIENCDFKX-JRSXUWQBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates. In these experiments, 2 nM kallikrein was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 566.08, ALogP 5.53, HBA 5, HBD 3, PSA 109.58, QED 0.32
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 4381 nM (pChEMBL 5.360000133514404)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccccn4)cs3)cs2)c1
InChIKey: OPVRMIYKTBGNKK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 314.3 nM (pChEMBL 6.5)
Descriptors: MW 354.44, ALogP 5.21, HBA 6, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4c(c3)CCCN4C(=O)c3ccco3)cccc12
InChIKey: HDUBITIHJNDUQR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 475.57, ALogP 4.89, HBA 5, HBD 1, PSA 82.86, QED 0.44
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ccc(-c2ccccc2)cc1
InChIKey: ALWAFPQKUFSFNP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 438.45, ALogP 3.6, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): CN(C)c1ccc(NC(=O)NCCCCNC(=O)CS)cc1
InChIKey: FYIWSBSEDMXMFQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.45, ALogP 1.7, HBA 4, HBD 4, PSA 73.47, QED 0.43
Compound (SMILES): Cc1c2cccc1NS(=O)(=O)CCCCC[C@H]1CN(CCN1C(=O)C(C)C)C2
InChIKey: GMUUZFVHYAPQEI-IBGZPJMESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at 6His-tagged RORA LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of biotinylated SRC1-2 derived CPSSHSSLTERHKILHRLLQEGSPS-NH2 containing LXXLL coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.58, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: HEDMOEAQWTUYFV-DEOSSOPVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.55, ALogP 3.98, HBA 4, HBD 4, PSA 99.69, QED 0.39
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: IHOAJHDGKCNHMA-MMQQLJCSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 476.58, ALogP 2.19, HBA 6, HBD 3, PSA 116.58, QED 0.5
Compound (SMILES): COc1cc2ccn(-c3ccnc(N)n3)c2cc1C#CC(C)(C)O
InChIKey: VNKYVVIEELPQIE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.37, ALogP 2.13, HBA 6, HBD 2, PSA 86.19, QED 0.71
Compound (SMILES): C#CCNCc1ccc2c(c1)ncn2-c1cc(NC(=S)NCC)ncn1
InChIKey: OQLVHLAXHIVERS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by fluorescence assay
Measurement: IC50 = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 365.47, ALogP 1.84, HBA 6, HBD 3, PSA 79.69, QED 0.35
Compound (SMILES): N#Cc1ccc(CC2Cc3c(cc(Br)c(OCc4ccc(-c5ccccc5)cc4)c3Br)C[C@H]2C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: SEZQYBCMJYQRAZ-VCHQGTEKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of fluorescent-labeled BID-BH3 peptide binding to Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 849.99, ALogP 8.97, HBA 7, HBD 1, PSA 139.4, QED 0.11
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1
InChIKey: OHKSBENCBXMGAT-KBPBESRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): Cl.Cl.NCCC(=O)NCc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
InChIKey: PVJUMGYLHIZKNH-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 566.72, ALogP 4.26, HBA 6, HBD 3, PSA 105.92, QED 0.4
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CC[C@@H](CO)OC3)c12
InChIKey: JSFCZQSJQXFJDS-PKHIMPSTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin) in the presence of ATP
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 478.94, ALogP 4.59, HBA 7, HBD 3, PSA 109.36, QED 0.33
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3C2CC2)cc1Cl
InChIKey: ZQJCWKHSQYUPQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.78, ALogP 4.17, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCC4Cc5ccccc5O4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: IISJOYYXMXFVHK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 588.76, ALogP 3.44, HBA 8, HBD 2, PSA 111.41, QED 0.18
Compound (SMILES): COc1ccnc(Nc2nn3c(C)cc(C)nc3c2C#N)c1
InChIKey: MWJHAGJIVBGATF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 294.32, ALogP 2.37, HBA 7, HBD 1, PSA 88.13, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc3cccc(OCc4ccc(F)cc4)c3n2)cc1
InChIKey: TYJQMXUZTVSEOB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.45, ALogP 4, HBA 5, HBD 3, PSA 100.55, QED 0.29
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC(c3ccccc3)CC2)sc1C(=O)NCC(=O)O
InChIKey: LTRSIWZLHCNPNE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 422.53, ALogP 2.44, HBA 5, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): O=C(O)C1(CN2C[C@H](CN3CCC(CCS(=O)(=O)c4ccc(F)cc4)CC3)[C@@H](c3cccc(F)c3)C2)CCCC1
InChIKey: JLKKIAYYHXNZIY-ABYGYWHVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 574.73, ALogP 5.2, HBA 5, HBD 1, PSA 77.92, QED 0.39
Compound (SMILES): CCCCNc1cc(C(=O)Nc2ccncc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: RCIZFBNMFJHPFE-UHFFFAOYSA-N
Target: Aquaporin-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47863
Assay: Inhibition of rat AQP4 water channel expressed in Xenopus laevis oocytes assessed as inhibition of AQP1-mediated osmotic swelling incubated for 1 to 2 hrs by videomicroscopy analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 3.99, HBA 6, HBD 3, PSA 123.41, QED 0.43
Compound (SMILES): Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: RQJGBVDTAFXEIJ-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3cccc(N)c3)nc2)CC1
InChIKey: ARVAZIICKRXSCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 428.5, ALogP 2.25, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)N=C(c2ccccc2)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: JKQDVLRBURTIIP-BWAHOGKJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX by colorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.94, ALogP 6.98, HBA 4, HBD 0, PSA 58.7, QED 0.26
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3[nH]ncc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: YHQGSZALAQZJIN-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 584.7, ALogP 4.2, HBA 7, HBD 3, PSA 94.75, QED 0.3
Compound (SMILES): CC(=O)N1CCc2cc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3Br)ccc21
InChIKey: HGYBNHNDGYUHSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 522.45, ALogP 4.39, HBA 7, HBD 2, PSA 76.63, QED 0.52
Compound (SMILES): Cc1cccc(COC2CCN(Cc3cn4ccccc4n3)CC2)n1
InChIKey: HELVAYSYFPKPOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 336.44, ALogP 3.22, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): CCc1ccc(N(CC2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: PCDAFBOTQBNQDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.65, ALogP 4.86, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21)NC1CCCCC1
InChIKey: KRFOALSDVMLWEQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 528.53, ALogP 5.55, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): C[n+]1ccc2c3ccccc3n(CCc3ccccc3)c2c1
InChIKey: AXSJTNLXZJWIFL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.39, ALogP 3.86, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(O)c2c1
InChIKey: GUINEUSEISTICJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 256.26, ALogP 2.51, HBA 4, HBD 2, PSA 79.12, QED 0.7
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(ncn3C)c2N2CC[C@@H](N)C2)n1
InChIKey: ORQCQXMGDYAIOI-CQSZACIVSA-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 inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.5, ALogP 2.97, HBA 8, HBD 2, PSA 111.19, QED 0.47
Compound (SMILES): Cc1cc(-c2c3c(nc(C4(C)CCCC4)c2-c2nnn[nH]2)CCCCC3)ccn1
InChIKey: UBYPSJXNOOGWGK-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of human FABP5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.52, ALogP 4.73, HBA 5, HBD 1, PSA 80.24, QED 0.66
Compound (SMILES): Cc1nc(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: AIYCSQYPGGJSRN-ISLYRVAYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Antagonist activity at human pA2
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.7, ALogP 3.49, HBA 9, HBD 3, PSA 184.81, QED 0.19
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(N4CCCC4=O)ccc3F)n2)cc1Cl
InChIKey: VDJISFMBBRYDBF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 442.88, ALogP 4, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C(N)=O)n1
InChIKey: PUIKIRAILZCSRB-SECBINFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 549.46, ALogP 2.07, HBA 10, HBD 1, PSA 136.02, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCCC1
InChIKey: QZFJGJOKFAXJGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.93, ALogP 4.39, HBA 4, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): O=C(CCCCCCN(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)NO
InChIKey: CIXQTRDAEWYSSH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.59, ALogP 6.45, HBA 3, HBD 2, PSA 52.57, QED 0.16
Compound (SMILES): NCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: MNHIAFLMHVAZPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480, ALogP 6.06, HBA 4, HBD 2, PSA 67.59, QED 0.41
Compound (SMILES): CN(C)CC1CN(C(=O)CCc2ccccc2C(F)(F)F)CCC1(O)c1cccc(O)c1
InChIKey: NKNBPIJIYFJAJH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 190.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.5, ALogP 3.64, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
InChIKey: RZXWKGHDRQNABH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 258.28, ALogP 3.75, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): COc1ccc2sc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)nc2c1
InChIKey: DBJGGOAPOFCPMT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 449.45, ALogP 2.55, HBA 7, HBD 4, PSA 120.78, QED 0.33
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: NDTGYFQXXMTVQM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 686.86, ALogP 6.63, HBA 8, HBD 2, PSA 111.41, QED 0.1
Compound (SMILES): O=C(O)c1sc2cc(F)ccc2c1Cl
InChIKey: HSRSWUJIPYUCSE-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 230.65, ALogP 3.39, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCCCCNC(=O)N4CC[C@H](NC5=Nc6cc(F)ccc6N(CC(F)F)c6ccc(Cl)cc65)C4)c3C2=O)C1=O
InChIKey: OVDZJCVNJNGVFD-DVRVPOOOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 assessed as phosphorylation FRET peptide substrate measured after 60 mins
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 835.33, ALogP 6.84, HBA 9, HBD 3, PSA 146.76, QED 0.12
Compound (SMILES): N#Cc1nc2c(nc1C#N)-c1ccc(F)cc1C2=O
InChIKey: MLVYMHCKGZRDFG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 250.19, ALogP 1.57, HBA 5, HBD 0, PSA 90.43, QED 0.6
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)cn12
InChIKey: VJHDAFXRSRJKPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 326.4, ALogP 2.85, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3c[nH]c4cc(F)ccc34)CC2)cc1
InChIKey: FDUPRJQTLOIWRJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.42, ALogP 2.38, HBA 4, HBD 3, PSA 88.67, QED 0.47
Compound (SMILES): CCOC(=O)c1sc2[nH]c(CNc3ccc(Cl)cc3)nc(=O)c2c1C
InChIKey: FKVLBDCJYWTNGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.85, ALogP 3.74, HBA 6, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): CCc1nn(CC)c(C)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: SALJIDJCMVZSQF-AZGAKELHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.7, ALogP 5.06, HBA 5, HBD 1, PSA 61.6, QED 0.51
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccc(O)c(O)c3)S2)cc1
InChIKey: GBXAVEIUFHAINV-DHDCSXOGSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using H4R3 S1ac and [3H]-SAM as substrate by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 3.47, HBA 4, HBD 2, PSA 69.89, QED 0.66
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(Cl)c3)CC2CN(C)C)c1
InChIKey: OJWAKRAXKHJLAE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 416.95, ALogP 3.19, HBA 4, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccc(F)cc1C.O=C(O)C(F)(F)F
InChIKey: GDGUMHJXHDKPSX-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 281.29, ALogP 0.53, HBA 3, HBD 5, PSA 106.11, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2N)ccc1C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: DLKDLWIFRIDRLP-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 498.63, ALogP 4.57, HBA 5, HBD 3, PSA 96.69, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccccc3)n2)c(F)c1
InChIKey: FREMENGJSPONAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 455.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CC3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: CCWILAXPRUPYRA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.26, ALogP 2.54, HBA 8, HBD 1, PSA 118.47, QED 0.51
Compound (SMILES): CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1
InChIKey: ZDCLAWKUXDCGDW-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 391.51, ALogP 3.1, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: SLIDWZKKXCTTPU-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 486.54, ALogP 2.37, HBA 10, HBD 2, PSA 129.98, QED 0.45
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: JTNIYAHAYYCVFA-LKOMEEOBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 817.03, ALogP 7.79, HBA 11, HBD 0, PSA 114.46, QED 0.11
Compound (SMILES): O=C(Nc1nnn[nH]1)c1cc(Cl)c(Oc2ncccc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: KVASBUNZQLUXCB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 551.39, ALogP 4.58, HBA 8, HBD 2, PSA 129.23, QED 0.36
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: QNOYANQUMZAJJD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.57, ALogP 4.2, HBA 6, HBD 1, PSA 76.77, QED 0.41
Compound (SMILES): Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: ODXCALFCFKOJLD-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.93, ALogP 2.27, HBA 11, HBD 1, PSA 131.54, QED 0.48