lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NCCN(C)C)c2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: ZIPSSIUYJCBMGS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 503.01, ALogP 4.46, HBA 9, HBD 2, PSA 107.01, QED 0.32
Compound (SMILES): Cc1oncc1-c1cc(C(N)=O)c2c(c1)c1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1n2CC1CC1
InChIKey: BUUXILONWUDAQO-IYBDPMFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.57, ALogP 4.52, HBA 6, HBD 1, PSA 103.59, QED 0.45
Compound (SMILES): COc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: RRAPETDUJQCFQS-HFZDXXHNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 481.6, ALogP 2.02, HBA 7, HBD 2, PSA 99.93, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N2
InChIKey: VIOJPXVOTDAKKT-WSMYLDHUSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2115.54
Compound (SMILES): Cc1cn(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(=O)cc1-c1ccccc1
InChIKey: JAPPELWQRDSXSV-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.58, ALogP 4.37, HBA 4, HBD 1, PSA 62.54, QED 0.61
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)c(F)cc1C
InChIKey: DXUFDRBSRRXMPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.61, ALogP 2.36, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1
InChIKey: LJLMRYGLLGDWLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 529.67, ALogP 4.74, HBA 9, HBD 1, PSA 86.2, QED 0.33
Compound (SMILES): Cc1cccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: AMVILNMLIZTTSD-ZRZAMGCNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 538.67, ALogP 5.24, HBA 7, HBD 1, PSA 66.41, QED 0.37
Compound (SMILES): O=C(Cc1cnc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PAAGVINOSUIAQC-ZVSWXMMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cnc2ccccc2c1
InChIKey: FPAMWJFOROLHQH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.39, ALogP 2.86, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCCCC4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: PNBUXBRAYFOWMR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 523.7, ALogP 5, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): N=S(=O)(c1ccc2c(c1)OCCO2)N1CC2=C(CN(C(=O)[C@@H](O)c3ccccc3)C2)C1
InChIKey: FZAHRVFWRHWROB-FEAGIOCNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.51, ALogP 1.97, HBA 6, HBD 2, PSA 103.16, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)C(N)=O
InChIKey: WZDLLWUKMJOVAK-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 575.63, ALogP 1.46, HBA 10, HBD 4, PSA 176.93, QED 0.31
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JRNQRHXJBOOOOV-DGMCESFYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.41, ALogP -2.09, HBA 8, HBD 5, PSA 168.41, QED 0.37
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(C)cc3)c2c1
InChIKey: LSELNYGDLSDGRS-DHRITJCHSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.47, ALogP 3.48, HBA 3, HBD 4, PSA 85.29, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: RNOYFTXEHUXHIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 436.58, ALogP 4.29, HBA 4, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(Cl)ccc3nc2c2ccccc12)NO
InChIKey: LHCUTIKFUCAXGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.93, ALogP 4.31, HBA 7, HBD 3, PSA 108.62, QED 0.11
Compound (SMILES): O=c1cc(-c2ccc(F)cc2O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: SBBHMLNROKCHBH-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.88, ALogP 5.45, HBA 4, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: PMNBCRBAFKPHIO-GOBOWQCMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 738.76, ALogP 4.76, HBA 9, HBD 3, PSA 172.92, QED 0.19
Compound (SMILES): COc1cc(C[C@H]2CN(C(=O)/C=C/c3ccccc3)[C@@H](Cc3cc(OC)c4c(c3)OCO4)CN2C(C)=O)cc2c1OCO2
InChIKey: NDRSITHOPMKCCO-MKRYHERSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 586.64, ALogP 4.09, HBA 8, HBD 0, PSA 96, QED 0.36
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C)CC5)cn4)ncc3F)cc2nc1C
InChIKey: JKMZYDDGZWQHSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.53, ALogP 3.37, HBA 8, HBD 1, PSA 100.03, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: ZYOMOADEXCNBAO-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 495.89, ALogP 6.33, HBA 4, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)CF)C(N)=O)[C@@H](C)O
InChIKey: SOZMHIJABUOUSN-ORMVGFHCSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Inhibition of PAD1 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.45, ALogP -2.88, HBA 7, HBD 8, PSA 223.8, QED 0.08
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(C(C)(C)C)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: IZXGYGPMTKTJOP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 1220.32 nM (pChEMBL 5.909999847412109)
Descriptors: MW 563.71, ALogP 5.31, HBA 12, HBD 0, PSA 120.86, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIKey: YXNXMBFQJHZWSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.56, ALogP 2.44, HBA 9, HBD 1, PSA 117.1, QED 0.43
Compound (SMILES): Fc1ccc(CCOc2cc(N3CCCOCC3)ncn2)cc1
InChIKey: RGNDTQUROAGOLC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 317.36, ALogP 2.46, HBA 5, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)C(CC(F)(F)F)CC(F)(F)F)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: QHDGACQFTTUPQF-AREMUKBSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 589.58, ALogP 4.73, HBA 5, HBD 1, PSA 82.85, QED 0.47
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIKey: KFPMYUKCDSHLRY-XHNVNVPESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 564.53, ALogP 4.86, HBA 6, HBD 0, PSA 57.5, QED 0.41
Compound (SMILES): C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIKey: YNUKLSCTRKQAIX-GYCJOSAFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 590.48, ALogP 4.94, HBA 10, HBD 1, PSA 125.41, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(Cc4ccc(Cl)cc4Cl)CC2)OCC3)cc1
InChIKey: ZOLLOSUHNZXKTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-25-hydroxycholesterol from His-Flag-tagged human RORgammat LBD (309 to 508 residues) expressed in Escherichia coli measured after 4 hrs by Microbeta counter based analysis
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 579.57, ALogP 5.45, HBA 6, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H](CO)C[C@H]1c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: FMIILTHLNJXYGX-IIRCXYRXSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.54, ALogP 6.7, HBA 3, HBD 3, PSA 83.55, QED 0.28
Compound (SMILES): O=C(N1CC(Oc2ccccc2)C1)N1N=CC[C@H]1c1ccccc1
InChIKey: KXQXEBXTVDNFGS-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant N-terminal GST-tagged human RIPK1 (1 to 327 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 40 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 321.38, ALogP 3.3, HBA 3, HBD 0, PSA 45.14, QED 0.87
Compound (SMILES): Cc1ccc2c(n1)CCCCCn1c(-c3nc4cc(C(=O)N5C[C@H](N)[C@@H]6CC[C@H]5C6)cc(F)c4n3C3CC3)cc3ccc(nc31)C(C)NC2=O
InChIKey: DEXCMYZIMLJRHD-MLUOZVFJSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate incubated for 30 mins by spectrophotometric based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 674.82, ALogP 6.4, HBA 8, HBD 2, PSA 123.96, QED 0.23
Compound (SMILES): O=C(NCc1cc[nH]n1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: OPEDNDFGNVYDSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 542.41, ALogP 4.39, HBA 6, HBD 4, PSA 145.52, QED 0.24
Compound (SMILES): CC1CCN(c2ccnc3sc(C(N)=O)c(N)c23)CC1
InChIKey: KYMQYNMISHUHRP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.39, ALogP 2.21, HBA 5, HBD 2, PSA 85.24, QED 0.89
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccco1
InChIKey: NYRORONHQWHQNN-GHXNOFRVSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 308.12, ALogP 3.93, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): O=C(CNC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)NC1CC1
InChIKey: ZPTBZEQXCVGVCC-CTYIDZIISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 427.47, ALogP 4.61, HBA 2, HBD 3, PSA 56.92, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1Br
InChIKey: FOQZMSLRYCONFG-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 256.14, ALogP 3.11, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1C[C@H]2C[C@@]2(CO)C1
InChIKey: VSLLXRABYDEUNE-IMQLEOSTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.47, ALogP 4.59, HBA 2, HBD 2, PSA 56.33, QED 0.62
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: DWPHZSYOQPNGSS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.35, ALogP 4.24, HBA 3, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): COc1cccc(-c2n[nH]c(=O)[nH]2)n1
InChIKey: XQCPQVPPKGZDFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 192.18, ALogP 0.17, HBA 4, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cnccn2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: HLNDIQUDRQXQQS-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.5, ALogP 3.11, HBA 7, HBD 2, PSA 126.83, QED 0.53
Compound (SMILES): CCOc1cccc(-c2ccc3c(-c4cccc(CO)c4)n[nH]c3c2)c1
InChIKey: SOEWZIDGOWEXBZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) (461 to 763 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 4.79, HBA 3, HBD 2, PSA 58.14, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: IYOHPXUWGZKJLH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 590.7, ALogP 3.72, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)CO)n2)c1
InChIKey: UUDYQXNLCBLIAJ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.42, ALogP 2.89, HBA 6, HBD 2, PSA 92.93, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCOC(C)(C)C2)n1
InChIKey: HLVBPISSJPSDCS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 558.71, ALogP 2.77, HBA 9, HBD 3, PSA 136.99, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: ZVGSGHLOZJHCBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 462.57, ALogP 4.34, HBA 7, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C[C@H]2C)cc1
InChIKey: HXTGWBZLGKWDCL-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.55, ALogP 2.56, HBA 10, HBD 1, PSA 115.54, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: RUYOZHRADYVDAT-NCXCDEAASA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of SARS-COV2 S-RBD binding to human ACE2 expressed in HEK293T cells using FMZ as substrate by NanoLuc luciferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1993.04
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(C(=O)O)c3)nc12
InChIKey: JVJIGWJRIHBYAT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.41, ALogP 3.11, HBA 6, HBD 3, PSA 114.02, QED 0.56
Compound (SMILES): CNC(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c2c1
InChIKey: RPLUNNRQNYFVLU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.63, ALogP 3.86, HBA 5, HBD 3, PSA 109.46, QED 0.4
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: RABGLHABEKDZSY-DZUOILHNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 746.83, ALogP -1.31, HBA 11, HBD 6, PSA 262.83, QED 0.16
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(-c3ncco3)cc2N2CCC3(CC2)CC3)c1
InChIKey: GEMJNAKOBGGCGT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 508.64, ALogP 5.05, HBA 6, HBD 2, PSA 104.54, QED 0.48
Compound (SMILES): CCc1cc(NCCN(C)C)c2ccc(CCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: GKDNQXFVJUWOLP-LJAQVGFWSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.71, ALogP 5.12, HBA 9, HBD 2, PSA 107.01, QED 0.25
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2csc(/C(=N/O)Nc3cccc(Br)c3)c2)cc1
InChIKey: LJGPXYWPIBEPHB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.35, ALogP 4.95, HBA 5, HBD 4, PSA 109.54, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)CSCC(=O)NCCCC(C(=O)NCCOCCOCCOCCNC(=O)CCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=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)N[C@@H](C)C(N)=O)NC1=O
InChIKey: KCCCXLZXHDNUTA-SMMWJOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 3925.46
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1cccc(Cl)c1
InChIKey: DDMLICWPKOIDEC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 479.79, ALogP 5.73, HBA 4, HBD 4, PSA 85.75, QED 0.16
Compound (SMILES): O=C(O)c1n[nH]c2ccc(NCc3ccccc3)cc12
InChIKey: OMTXYILKBOUVQS-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 267.29, ALogP 2.87, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CC(=O)NCCNCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1
InChIKey: HGPLEPFUYUQTLH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 834.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 492.96, ALogP 4.89, HBA 7, HBD 3, PSA 97.65, QED 0.3
Compound (SMILES): C=CCC(=O)N(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIKey: LCGNZIPCOFTVLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 568.68, ALogP 5.06, HBA 9, HBD 3, PSA 116.65, QED 0.15
Compound (SMILES): Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2c(C)noc2C)ccc1C
InChIKey: YIGBUMUCBJMTKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 374.44, ALogP 4.52, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cc(cc(N3CCC(N4CCCC4)CC3)c2)CO1
InChIKey: GTCHVUCUEOINMV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 using LRRKtide peptide and ATP as substrates incubated for 1 hrs by ADP-glo luminescent assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.59, ALogP 4.3, HBA 6, HBD 2, PSA 82.72, QED 0.58
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCCn1cc(-c2cccc(O)c2)nn1
InChIKey: UBXVDKQQPALQET-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation measured after 48 hrs by spectrophotometry
Measurement: IC50 = 13.61 nM (pChEMBL 7.869999885559082)
Descriptors: MW 503.29, ALogP 3.3, HBA 10, HBD 4, PSA 146.51, QED 0.13
Compound (SMILES): CC1=C(C(=O)Nc2cccc(F)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: FQWWLRHZDUFRIM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 475.91, ALogP 5.65, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)ccn2)c(F)c1
InChIKey: AYKITWJAPVHRAX-ONEGZZNKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.38, ALogP 4.49, HBA 3, HBD 2, PSA 62.22, QED 0.54
Compound (SMILES): C=C(C)C(CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN)OC(C)=O
InChIKey: CCXZTIYAVJHDFR-PXHFYUSRSA-O
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 604.97, ALogP 6.46, HBA 4, HBD 2, PSA 81.42, QED 0.04
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)CC2)n1
InChIKey: NCQIWFYBBFPOEW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.67, ALogP 3.09, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): C[C@H]1OC(=O)[C@]2(O)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: PRPIXHLBIZPOEK-HCAPQHCESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.43, ALogP 4.48, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): O=C(NCc1cccc(F)c1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: OYNKJAFNWHPORS-MUUNZHRXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.58, ALogP 3.96, HBA 5, HBD 2, PSA 87.46, QED 0.57
Compound (SMILES): CN1CCC(Oc2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: WADWOQCKXASRGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.5, ALogP 3.66, HBA 8, HBD 2, PSA 88.33, QED 0.47
Compound (SMILES): O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCCC1
InChIKey: VOUQAHAFVBDVGU-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 324.39, ALogP 1.99, HBA 6, HBD 1, PSA 83.9, QED 0.93
Compound (SMILES): Clc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)c1
InChIKey: ZNAVSUOMXGYIRE-ZMFCMNQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 386.92, ALogP 4.12, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(F)c2)nc1C#CCCCC(=O)O
InChIKey: AADNCCSXBAVIDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at recombinant human TRPM8 transfected in HEK293 cells assessed as assessed as inhibition of icilin-induced intracellular calcium flux
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.39, ALogP 3.73, HBA 5, HBD 1, PSA 76.49, QED 0.48
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2n[nH]c3c2CCC3)c1
InChIKey: VFKGEYIDJJMNIG-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.43, ALogP 2.63, HBA 5, HBD 2, PSA 88.49, QED 0.74
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C1CC1
InChIKey: YUEONCDQDNXPAO-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 374.48, ALogP 5.71, HBA 3, HBD 1, PSA 48.14, QED 0.64
Compound (SMILES): Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A expressed in human U2OS cells assessed as reduction in autophosphorylation at S520 residue incubated for 5 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.38, ALogP 3.8, HBA 5, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): N#CC1(c2ccccc2)CCC(NCCc2nnc3ccccn23)CC1
InChIKey: OVLOARCARGGYSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 100 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.45, ALogP 3.27, HBA 5, HBD 1, PSA 66.01, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3c(Nc4ccccc4C)c(=O)c3=O)CC2c2ccccc2)cc1OC
InChIKey: RHMFTHKEJBIEAH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 526.59, ALogP 4.45, HBA 7, HBD 2, PSA 100.21, QED 0.34
Compound (SMILES): N#Cc1c(SCc2ncc[nH]2)nc(N)nc1-c1ccccc1
InChIKey: VNVKLVVDRZDUDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 308.37, ALogP 2.61, HBA 6, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl
InChIKey: IYVPCEGVEMBBCZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 15 to 45 mins in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.47, ALogP 5.51, HBA 6, HBD 2, PSA 86.52, QED 0.47
Compound (SMILES): Cc1cc(-c2cc3ccccc3s2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: RPXHSQJTDOBBLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.57, ALogP 7.33, HBA 6, HBD 2, PSA 73.63, QED 0.29
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CCNCC2=O)C2(CCCC2)C1
InChIKey: HYSXDBRDXTYCJF-PHSANKKPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.61, ALogP 2.55, HBA 4, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCOc1cccc(Cl)n1
InChIKey: HKCITBQBYLZFBK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.85, ALogP 3.09, HBA 8, HBD 2, PSA 117.76, QED 0.5
Compound (SMILES): CC1(C)CCCN1C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: PRDJSFKYYPRCSY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.61, ALogP 3.9, HBA 5, HBD 1, PSA 78.67, QED 0.75
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5=CCN(C)CC5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PPVMVYKPZIPBCR-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.58, ALogP 3, HBA 10, HBD 3, PSA 123.58, QED 0.35
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: NAPZGEWSKZTVDS-NDEPHWFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.54, ALogP 5.46, HBA 4, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2ccccc2C)N=C(Nc2nc3ccccc3o2)N1
InChIKey: MGFINVTYKJBONN-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 445.51, ALogP 4.01, HBA 9, HBD 3, PSA 117.33, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PWCMVJHTYGLNEH-YRCZKMHPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 716.88, ALogP 2.52, HBA 9, HBD 4, PSA 190.64, QED 0.29
Compound (SMILES): CNC(=O)c1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: VARQPPXGMYTBLI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.38, ALogP 3.25, HBA 3, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): CC1(C)CN(Cc2ccccc2)CCC1c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIKey: XKWBPLILDKHSTC-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.56, ALogP 3.46, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4c(C)ccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: DGLRRJYZXAXBRC-GFYCDPFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 71.44 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.53, ALogP 4.13, HBA 5, HBD 1, PSA 63.79, QED 0.45