lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCC(C(=O)N(CO)CO)CC4)cc1F)(C3)C2
InChIKey: HXXQTICKPYWNLU-JRBPCRLRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.64, ALogP 3.28, HBA 5, HBD 4, PSA 122.21, QED 0.42
Compound (SMILES): Nc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: XHIORJNUVOCYKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 214.27, ALogP 1.52, HBA 3, HBD 3, PSA 66.73, QED 0.63
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(N2CC3(C2)CS(=O)(=O)C3)c(F)c1
InChIKey: SPZKSWFQDFPDCO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.45, ALogP 2.96, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: JMACUYBDFNUQSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 714.27, ALogP 6.48, HBA 8, HBD 3, PSA 121.25, QED 0.11
Compound (SMILES): O=c1[nH]cnc2ccc(/C=C/c3ccc(F)cc3)cc12
InChIKey: QPPQPUFOJKYDOE-OWOJBTEDSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 266.28, ALogP 3.23, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): Cc1cc(C#N)ccc1-c1c(-c2ccc3c(cnn3C)c2)ncc2c1ccn2CC1CCNCC1
InChIKey: KIUWPJWRKRNSIV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 460.59, ALogP 5.44, HBA 6, HBD 1, PSA 71.46, QED 0.39
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2cc(Cc3ccccc3)ccc12
InChIKey: CDYYSGVUVWACBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.37, ALogP 3.45, HBA 5, HBD 2, PSA 111.28, QED 0.65
Compound (SMILES): CC(c1ccc(F)cc1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: KKWUMHRZBSGSJW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.35, ALogP 2.84, HBA 5, HBD 2, PSA 107.33, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: MMKKPJNWIWBWEH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 281.27, ALogP 1.71, HBA 4, HBD 3, PSA 95.08, QED 0.49
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3cccc(C#N)c3)nc21
InChIKey: CADAAWVNPSRVCE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.46, ALogP 2.56, HBA 8, HBD 3, PSA 117.47, QED 0.64
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(F)cc4F)c3Cl)CC2=O)CCN1C
InChIKey: XGYWZCATXLVHCO-ZYXJOJAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 3818 nM (pChEMBL 5.420000076293945)
Descriptors: MW 460.96, ALogP 4.74, HBA 3, HBD 2, PSA 59.43, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: LCHKDHHPUMGCTM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.95, ALogP 4.37, HBA 7, HBD 0, PSA 82.15, QED 0.39
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: SGHYHYGWMPQFFB-QMCAAQAGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled plasmid DNA as substrate
Measurement: IC50 = 68680 nM (pChEMBL 4.159999847412109)
Descriptors: MW 600.07, ALogP 2.83, HBA 12, HBD 2, PSA 151.38, QED 0.26
Compound (SMILES): CNc1nc(Cl)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: AXLBLGXKUIWSNY-CIQYLNAISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 367.82, ALogP 1.75, HBA 9, HBD 3, PSA 109.23, QED 0.6
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cc(F)c(-c5nc6c(C(N)=O)cccc6[nH]5)c(F)c4)n3)cc2nn1C
InChIKey: UEEAPWCOJZPFBY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 539.55, ALogP 5.1, HBA 8, HBD 3, PSA 130.64, QED 0.27
Compound (SMILES): Cc1noc(C)c1COc1ccc(Cl)cc1C(=O)NCc1ccccc1
InChIKey: OUMZLWWILNNBSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): O=C1c2nc3ccc(CCN4CCOCC4)cc3c(=O)n2C2C=CC(F)=CC12
InChIKey: BRQGUFLCBNFCHE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.41, ALogP 2.05, HBA 6, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C)ccn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: YJTZVLVAYWKODG-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.48, ALogP 2.23, HBA 11, HBD 3, PSA 144.66, QED 0.39
Compound (SMILES): CCCCCOc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WLFXSWINOQOCKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 341.5, ALogP 4.95, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3cccnn3)CC2)cc1Cl
InChIKey: ZFDCNJSVTLALHX-HDJSIYSDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor transfected in HEK293 cell membrane co-transfected with ARC1 assessed as inhibition of [3H]-methyltrienolone binding to receptor incubated for 30 mins by competitive ligand binding assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 356.81, ALogP 3.12, HBA 5, HBD 1, PSA 87.9, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)nc1
InChIKey: QXQVZTZWBBZTHB-QGZVFWFLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 453.52, ALogP 2.92, HBA 6, HBD 3, PSA 126.65, QED 0.53
Compound (SMILES): NNC(=O)CNc1ncnc2sc3c(c12)CCCC3
InChIKey: OSBFRMFWWRQAEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 277.35, ALogP 0.97, HBA 6, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCCCCC)c3CN1CC2
InChIKey: SLCUTXIBPDBQJC-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 453.62, ALogP 6.28, HBA 5, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): COC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC)c1Cl
InChIKey: RSSHBFUSENOMFR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.68, ALogP 1.58, HBA 6, HBD 2, PSA 110.8, QED 0.59
Compound (SMILES): CN(C)c1cc(Cl)c(/N=N/c2c(Cl)cc(/C=C/C(=O)Nc3ccccc3N)cc2Cl)c(Cl)c1
InChIKey: PVKMPODTVXGHOZ-XCSIPZCGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with 420 nm light by fluorescence based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 523.25, ALogP 8.02, HBA 5, HBD 2, PSA 83.08, QED 0.2
Compound (SMILES): C[C@](O)(Cn1cc2c(F)cccc2n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GNKRCWCBKCBEPG-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 406.34, ALogP 3.46, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)c1
InChIKey: CYQLJHVSXRHKFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.5, ALogP 6.04, HBA 5, HBD 2, PSA 80.05, QED 0.37
Compound (SMILES): O=C1CCC(c2cccc(OCc3ccc(CN4CCOCC4)cc3)c2)C(=O)N1
InChIKey: KXEXROVTOHCVHU-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 2.62, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CC1(C)CCC[C@](O)(C(F)(F)F)[C@H]1Cc1ccc(F)cc1
InChIKey: XAUSPLMRLISGMX-DZGCQCFKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 304.33, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCC[C@@H](Cn3c(-c4cc(C)c(=O)n(C)c4)nc4ccccc43)C2)CC1
InChIKey: UAGQCFLGKFVLSJ-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.62, ALogP 3.21, HBA 6, HBD 0, PSA 80.44, QED 0.56
Compound (SMILES): O=c1[nH]c(-c2ccc(OCCF)cc2)nc2ccccc12
InChIKey: GZRSWAKQCMDQFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.29, ALogP 2.94, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(F)cc3)c2)cc1
InChIKey: NSYLJLQFXCJXGO-IZZDOVSWSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: RWUAJNWQCLQAAA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): CCS(=O)(=O)Oc1ccc(CN(Cc2ccc(F)cc2)C(=O)CCl)cc1
InChIKey: KBRXYMSMHKLIGI-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 6 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 399.87, ALogP 3.32, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)OCC(=O)N3C)n1
InChIKey: GBFNFOMVWVMSOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.41, ALogP 2.67, HBA 7, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): CC(=O)NCCc1c(C(O)c2ccccc2)[nH]c2ccccc12
InChIKey: ZOLPTHUAMQXYIH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressed in human HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.93, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@H](Nc3ccc(-c4n[nH]c(C(F)F)n4)c(C)n3)C2)c(F)cn1
InChIKey: GWYNXNIYWXAMRO-YPMHNXCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 475.48, ALogP 3.47, HBA 7, HBD 2, PSA 108.92, QED 0.54
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(C3CC3)cc3cccnc23)cn1
InChIKey: ZXZVSEDQEUIUHT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.6, ALogP 5.08, HBA 6, HBD 2, PSA 83.04, QED 0.43
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(Cl)s2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: YNEIEJWJOCHOPA-SERUURIWSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 837.43, ALogP 7.59, HBA 12, HBD 0, PSA 114.46, QED 0.09
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: UPCWGTJPYHDONE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 314.7 nM (pChEMBL 6.5)
Descriptors: MW 518.42, ALogP 4.54, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@@H](C)CO)c23)c1
InChIKey: JAMLTCRXUQOWMS-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.47, ALogP 4.47, HBA 6, HBD 3, PSA 100.28, QED 0.39
Compound (SMILES): CCCN(CCc1ccc(OC)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: LSGFJABOBVDNRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.57, ALogP 5.74, HBA 4, HBD 0, PSA 30.93, QED 0.37
Compound (SMILES): Nc1ncc(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
InChIKey: VRLWAVVAMANIIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.38, ALogP 1.49, HBA 9, HBD 1, PSA 112.17, QED 0.83
Compound (SMILES): CC(C)c1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: JYOKBBBDRJDUQF-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.67, ALogP 4.06, HBA 8, HBD 3, PSA 117.65, QED 0.45
Compound (SMILES): Cn1cc(Nc2nccc(-c3cnn(CCC#N)c3)n2)cn1
InChIKey: WRNMFQOZYLNHJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 294.32, ALogP 1.73, HBA 8, HBD 1, PSA 97.24, QED 0.77
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Cl)c1-2
InChIKey: OSBSCHBNGYCXFG-LWHGMNCYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 464.93, ALogP 3.81, HBA 6, HBD 2, PSA 68.18, QED 0.62
Compound (SMILES): Cc1ccnc(N2CCN(CCCc3nc4ccccc4s3)CC2)c1
InChIKey: AKCNULBSNJJBDL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 352.51, ALogP 3.75, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): CC(c1ccccc1)n1cc(-c2ccccc2)c(=O)[nH]c1=O
InChIKey: HYELNOWBQWPEBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 292.34, ALogP 2.81, HBA 3, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(Cl)n3)cc2c1
InChIKey: OOCHYMUKQFBGJE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 333.8, ALogP 3.72, HBA 5, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1ccc(F)cn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.Cl
InChIKey: ALIABNSQAXJGBW-VTXLNBTNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Displacement of [35S]GTPgammaS from PPLS-HA tagged human GPR88 overexpressed in CHO cells membrane incubated for 60 mins radioligand binding assay
Measurement: EC50 = 9841 nM (pChEMBL 5.010000228881836)
Descriptors: MW 491.61, ALogP 5.17, HBA 5, HBD 1, PSA 77.68, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: DAWAAQFAHQWLHI-UWLLIWRMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 693.53, ALogP 0.93, HBA 18, HBD 5, PSA 242.94, QED 0.14
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: KNOCCCXGASNIAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 502.52, ALogP 3.21, HBA 8, HBD 1, PSA 86.56, QED 0.46
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3S(=O)(=O)c2ccccc2)n1
InChIKey: ZTTBFTIBOJAMGD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.48, ALogP 3.54, HBA 10, HBD 2, PSA 144.94, QED 0.32
Compound (SMILES): COc1ccc2c(cc3c4c(cc5c(c42)OCO5)CCN3C)c1OC
InChIKey: HCKFFNXOLCSPAI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 14110 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 3.73, HBA 5, HBD 0, PSA 40.16, QED 0.67
Compound (SMILES): CN(C(=O)OCc1ccccc1)C1CCCc2ccc(N3CCN(C4CCC4)CC3)cc21
InChIKey: XPCJVMFIBSCPEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.6, ALogP 5.01, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3nc[nH]c3C)nc2c1
InChIKey: SPVMZHAADXBUNH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.29, ALogP 1.64, HBA 5, HBD 2, PSA 92.89, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: KURULBHGVNUVDX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 331.46, ALogP 3.7, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Br)cnn1C.Cl
InChIKey: VVZDSGWPMWPIJF-NFJCIPKMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.42, ALogP 4.96, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): Cn1ncc2c(NCC3CC34CCC4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: FGGSLLXUXHMFBW-LWKPJOBUSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 377.5, ALogP 3.08, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)cc1-c1cc(F)cc(F)c1
InChIKey: GVCURXNKDLFWOD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 314.29, ALogP 2.53, HBA 3, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): CCNc1cc(OC)cc(Nc2c(CC)cccc2CC)n1
InChIKey: HXCZOBRFYFWWRD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.42, ALogP 4.39, HBA 4, HBD 2, PSA 46.18, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: QENQYSSGIDOCFT-INIZCTEOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 476.48, ALogP 2.9, HBA 7, HBD 4, PSA 164.4, QED 0.36
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4occ(C)c4c3)c(=O)c2cc1OC
InChIKey: COBQSIBOWPKNME-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of LPA-induced cAMP accumulation preincubated for 30 mins followed by Eu-cAMP tracer addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.5, ALogP 4.69, HBA 6, HBD 0, PSA 73.91, QED 0.45
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3ccccc3c2)c(F)c1
InChIKey: WXERKLBBKUOARE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.35, ALogP 5.22, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COC(=O)C(Cc1ccccc1I)NC(=O)CNCc1ccccc1
InChIKey: SCPZDAKUIALHIW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.29, ALogP 2.28, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)oc3ncnc(NC4CCCCC4)c23)c1
InChIKey: IYYRSMYBULKXIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 536.68, ALogP 6.18, HBA 7, HBD 2, PSA 86.53, QED 0.27
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccccc1
InChIKey: UGZNXSURHKQFRG-WNCULLNHSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 692.72, ALogP 4.78, HBA 6, HBD 3, PSA 147.56, QED 0.26
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: OWLGGBFBABAIKO-CIAFOILYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated with compound for 10 mins followed by substrate addition and measured by absorbance based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 492.92, ALogP 4.72, HBA 5, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: DCYHJVFMNYSPNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.6, ALogP 5.13, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(C5CCC5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: IVBZHEINLFUIQJ-CMCWBKRRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 496.57, ALogP 0.17, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CNC2CCCc3cccnc32)cc1
InChIKey: FBJSIVYYFMWHLD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 297.36, ALogP 2.37, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6ccccc6)c5F)nn4)cc23)C1
InChIKey: PPILDDFMLSKYDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin) incubated for 1 hr in presence of ATP by envision multilabel reader analysis
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 592.59, ALogP 3.45, HBA 9, HBD 2, PSA 147.99, QED 0.26
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: DLUWIXMSKRANKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Antagonist activity at Sprague-Dawley rat striatum membrane D2 receptor assessed as inhibition of dopamine stimulated [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 574.73, ALogP 4.8, HBA 6, HBD 0, PSA 73.82, QED 0.28
Compound (SMILES): Sc1nnc(-c2c[nH]c3ccccc23)n1/N=C/c1cccc(Cl)c1
InChIKey: GMQHCOFGKWUFEP-AWQFTUOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.84, ALogP 4.25, HBA 5, HBD 2, PSA 58.86, QED 0.43
Compound (SMILES): CC(=O)N(CC#Cc1ccc(Br)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MAGJICSIIMEOCH-DOVSJBTNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 560.84, ALogP 2.13, HBA 7, HBD 3, PSA 134.57, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(CN)cc1)C(=O)N2
InChIKey: GVTTZTKTKKEACY-YWVZDCFWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2155.61
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(N/N=C/c2cccc(Cl)c2)nc1N1CCOCC1
InChIKey: ILIPBBZWUOMRBX-VULFUBBASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.33, ALogP 4.6, HBA 7, HBD 1, PSA 86.43, QED 0.45
Compound (SMILES): CSc1ccc(CNC(=O)C2CCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: GAAVPXCBTWQRMY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.58, ALogP 4.13, HBA 7, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): COc1ccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1OC
InChIKey: KKUXJTUFYBZINZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 522.59, ALogP 2.96, HBA 8, HBD 3, PSA 150.46, QED 0.31
Compound (SMILES): Cc1ccc(CNc2nc(N[C@H]3CCCC[C@H]3N)nc3c2cnn3C)cc1Cl
InChIKey: CEJWUCHTTZFVLC-SJORKVTESA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 898.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.93, ALogP 3.62, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): O=C1NC(Nc2cccc(C(F)(F)F)c2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMHZZMGEDQCWKL-NSIKDUERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.37, ALogP 4.25, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): Cc1ncc(CN2CS[C@H](CCO)[C@@H]2C)c(N)n1
InChIKey: UHDJMGZAZNFDEZ-GZMMTYOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incubated for 30 mins followed by pyruvate addition by microplate reader analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 268.39, ALogP 1.01, HBA 6, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(Nc1cncnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: XXMGSHMQWUIKJY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): Cc1nc2c(cc1-c1cnn(C)c1)CC[C@@]1(CCN(C(=O)Cc3ccc(F)cc3)C1)N2
InChIKey: OPZFVSWLPKKDNC-DEOSSOPVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence of alpha-MSH
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 419.5, ALogP 3.5, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
InChIKey: HQDFXFHDLLSKRX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 488.4, ALogP 4.37, HBA 9, HBD 4, PSA 120.77, QED 0.36
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cccnc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: USKRIRBSNVMSTN-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.43, ALogP 0.07, HBA 11, HBD 4, PSA 166.23, QED 0.35
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1C
InChIKey: LCPKKJDSNXRZST-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.85, ALogP 4.3, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4ccc(O)cc43)n2)C1
InChIKey: GQWKCVUFYCHSLR-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.59, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)C)CC3)nc2N1C1CCCC1
InChIKey: NHKAFPBCWTVDHF-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 790.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 590.77, ALogP 3.65, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): c1ccc(CCCN2CCC3(CCN(CCCc4ccccc4)C3)C2)cc1
InChIKey: VGPBWUBMUXBDNK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 362.56, ALogP 4.65, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC[N+](C)(C)CCOc1ccc2c(c1)CN(C(=O)c1ccc(O)c(Sc3ccc(C)c(C)c3)c1)C2.O=C([O-])C(F)(F)F
InChIKey: SGSNBZYGEZILRK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 491.68, ALogP 5.79, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C(=O)Nc2cnn(C)c2)c1
InChIKey: MVVJWKJEBQFWEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.51, ALogP 4.3, HBA 6, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3scc(C4=CCCCC4)c3n2)nc1
InChIKey: VXGBVNKOBKFEIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 547.71, ALogP 5.9, HBA 9, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): Cc1cc(N2C(=O)CN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: RDLNVKUHZYMSDV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 556.4 nM (pChEMBL 6.25)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): Cn1ncc2c(NC34CC(C#N)(C3)C4)nc(NCC(N)c3ccccc3)nc21
InChIKey: GCJZRZGEOCKJBB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 374.45, ALogP 2.33, HBA 8, HBD 3, PSA 117.47, QED 0.61
Compound (SMILES): C[C@H]1CN(C(=O)CCCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: HYZMVIWTOQSXRR-YLKGYVPLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in HEK293 cells using NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1062.29
Compound (SMILES): C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)NCCCCCCn3cc(CCCCN4CCC(c5ccc(-c6cc(C(=O)O)cc7cc(-c8ccc(C(F)(F)F)cc8)ccc67)cc5)CC4)nn3)ccc2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIKey: PGNYDBRYUKGXSA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1176.47