lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(=O)O)c(F)c4)cc23)c1
InChIKey: VQCCGACEMGECKV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 390.42, ALogP 4.41, HBA 4, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): COc1cc(OC)cc(-c2cncc(-c3cc(OC)cc(OC)c3)c2)c1
InChIKey: TUNOATRUPGVURB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.4, ALogP 4.45, HBA 5, HBD 0, PSA 49.81, QED 0.66
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F
InChIKey: MXDOLPJSGCLVEB-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 534.59, ALogP 3.41, HBA 10, HBD 3, PSA 143.79, QED 0.32
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnc(C(F)(F)F)nc1
InChIKey: CALUIRWHLZPODZ-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.55, ALogP 2.72, HBA 10, HBD 3, PSA 171.94, QED 0.24
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1CC3N(C(=O)c1cc[n+](Cc3c(F)cccc3F)cc1)CC2.[Br-]
InChIKey: PWQMIURPAOCPNR-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 513.56, ALogP 5.28, HBA 3, HBD 0, PSA 42.65, QED 0.34
Compound (SMILES): O=C1NC(NC2CCCSC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YSODDCRKIDDXKM-MLPAPPSSSA-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 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.46, ALogP 2.61, HBA 6, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(C)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: VKUDZYRTMNWLKT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 546.74, ALogP 4.76, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc2ccn(CCN(C)C)c2c1
InChIKey: UXUJYIILWRVDHW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of human UCHL3 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 257.34, ALogP 2.33, HBA 3, HBD 1, PSA 37.27, QED 0.83
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: VQVZAQCNYUSBIJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 823.91, ALogP 4.44, HBA 12, HBD 3, PSA 197.82, QED 0.13
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)COCCOCCOCCN)c3)oc12
InChIKey: ABJNKMICWCLJMM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 15 mins by EROD assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 584.6, ALogP 3.73, HBA 10, HBD 2, PSA 140.71, QED 0.16
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZMWPFJSKCJXGAB-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 = 348.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 507.52, ALogP 4.79, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CC7(CCC(Nc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)C6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: HMLXCHFBGHUPHQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 875.99, ALogP 5.31, HBA 12, HBD 2, PSA 189.03, QED 0.2
Compound (SMILES): COc1cc(-c2ccnc3nc[nH]c23)cc(OC)c1OC
InChIKey: UKBOETTZIBTGDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.3, ALogP 2.65, HBA 5, HBD 1, PSA 69.26, QED 0.8
Compound (SMILES): CCOCCNC(=O)CCCn1cc(-c2ccc(NC(=O)C(NCC(C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: UUBQZFNUDYWDBS-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by radiometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 593.73, ALogP 4.82, HBA 8, HBD 3, PSA 133.96, QED 0.16
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H](OC)C3)cnn12
InChIKey: AMMBLQMVCFYBFU-HUUCEWRRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-CYBMUJFWSA-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CCCCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: HJSRGKGYVLRYOM-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 533.72, ALogP 6.23, HBA 7, HBD 1, PSA 113.6, QED 0.24
Compound (SMILES): Nc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c(CC3CC3)n2)cc1C(F)(F)F
InChIKey: WRFWYIDHBLUGOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 433.48, ALogP 3.46, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)-c2ccccc2CCC3)C1
InChIKey: FXFJEJCSJUOOGD-BQAIUKQQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 111.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 489.62, ALogP 5.34, HBA 5, HBD 2, PSA 84.14, QED 0.4
Compound (SMILES): Cc1ccc(C(F)(F)F)nc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: RGNHXZYJHAPTBY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.35, ALogP 1.68, HBA 7, HBD 2, PSA 117.43, QED 0.79
Compound (SMILES): Cc1cc(=O)n(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)cc1F
InChIKey: SHZBLRCXYAENEO-LEWJYISDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 215.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 445.54, ALogP 4.67, HBA 5, HBD 3, PSA 74.74, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CN[C@@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: CQISSFUPPYBAEU-FMJDMSIASA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.54
Compound (SMILES): O=C(O)Cc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NHHKIYMFIFSMBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 552.43, ALogP 6.63, HBA 4, HBD 1, PSA 75.43, QED 0.29
Compound (SMILES): Cc1cc(C)cc(CNC(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: FTGKUQUALRCYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 429.54, ALogP 2.12, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: QHCHTHFWOHLCQP-SECBINFHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 366.4, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.44
Compound (SMILES): COc1cccc(CNC2CCN(CCCOc3cc(=O)oc4cc(-c5cccnc5)ccc34)CC2)c1
InChIKey: POHWFMCQJKOYNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.61, ALogP 4.89, HBA 7, HBD 1, PSA 76.83, QED 0.25
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2cccc(OC)c2)c2ccccc12
InChIKey: GOQXHMPUSQNADT-XNTDXEJSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells incubated for 30 mins by calcein AM dye based fluorescence microplate reader analysis
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 389.41, ALogP 3.37, HBA 6, HBD 1, PSA 93.35, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIKey: IWPBBAPLZQJENH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 534.7, ALogP 6.04, HBA 4, HBD 2, PSA 56.84, QED 0.24
Compound (SMILES): CN(c1ncccc1Cn1ccc2cnc(-c3nc4cc(Cl)ccc4[nH]3)cc21)S(C)(=O)=O
InChIKey: VVHBABQYLQVCFE-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 466.95, ALogP 4.07, HBA 6, HBD 1, PSA 96.77, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(F)c2)cc1
InChIKey: KPRPWKQOPQVQSY-IBGZPJMESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.55, ALogP 2.4, HBA 4, HBD 3, PSA 104.37, QED 0.58
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2cccc(OC)c2)=C1C
InChIKey: VSFVPKOKKLTUPB-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 443.93, ALogP 4.33, HBA 5, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN)cc4ccccc43)CC2)CC1
InChIKey: URVRUMVGVFUGLH-PUZFROQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)cn(C)c1=O
InChIKey: WSHVXKCBHNIVJO-JOCHJYFZSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.66, ALogP 4.07, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CCC#N)n2)sn1
InChIKey: UGPDJSYAEGUOSO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.87
Compound (SMILES): COc1cccc2[nH]cc(C3=CCCN(C)C3)c12
InChIKey: KIOJWVVUZNUSCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 242.32, ALogP 2.9, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): c1cncc(-c2noc(C3CCCC3)n2)c1
InChIKey: SYVDHEGPXDVQNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 215.26, ALogP 2.79, HBA 4, HBD 0, PSA 51.81, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)noc1-c1ccc(C2CC2)cc1Cl
InChIKey: SQMMXIUYYWRDSF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 277.71, ALogP 3.88, HBA 3, HBD 1, PSA 63.33, QED 0.92
Compound (SMILES): COC(=O)c1cccc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: IUAZWEKPRIUVEE-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 538.46, ALogP 3.53, HBA 8, HBD 1, PSA 104.73, QED 0.46
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CC1CCS(=O)(=O)C1
InChIKey: WJZIHYCFMPODRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.42, ALogP 0.03, HBA 8, HBD 3, PSA 161.03, QED 0.55
Compound (SMILES): Cc1cc2cnc(NC(=O)C3CC34CC4)cc2cc1C1CCN([C@]2(C)COC[C@@H]2O)CC1
InChIKey: ALUSEVUMIUNYMS-UALOAUQUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 435.57, ALogP 3.61, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): NCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: RFRHHSQCFNOWAN-AWEZNQCLSA-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 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 390.39, ALogP 1.72, HBA 6, HBD 4, PSA 152.09, QED 0.42
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccc(F)cc1
InChIKey: FAIRLZFXBHHFDY-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 566.07, ALogP 6.05, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: MSULVBNDVZZKMQ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 488.41, ALogP 5.78, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): Cc1cnccc1-c1cc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc2s1
InChIKey: QGARYOVZZQZJNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.5, ALogP 4.21, HBA 7, HBD 1, PSA 84.84, QED 0.56
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)CCO3)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: FKBQOEJUXLTCGJ-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 147.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.55, ALogP 3.14, HBA 8, HBD 1, PSA 108.96, QED 0.59
Compound (SMILES): CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: QBWXHIMIUSZAOP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.42, ALogP 4.89, HBA 9, HBD 1, PSA 108.86, QED 0.31
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)nc3)c12
InChIKey: DKXFINQWYSANJP-SFHVURJKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.58, ALogP 2.08, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): CCC([Se]c1cc(C)ccc1C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RTGXDOSLVFPCIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 4145 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.44
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNc1ccc(Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: BNZBBHXKCFPTND-CDRRMRQFSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 789.36, ALogP 6.16, HBA 10, HBD 3, PSA 150.68, QED 0.11
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\CNc3ccc(F)cc32)c1C
InChIKey: JHWZPTAZWZKCEQ-LFIBNONCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 384.5, ALogP 3.81, HBA 3, HBD 3, PSA 60.16, QED 0.68
Compound (SMILES): Nc1ncc(-c2nc(C3CCOCC3)nc(N3CCOCC3)n2)cc1C(F)(F)F
InChIKey: MEIJJFILWGGRDR-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.4, ALogP 2.27, HBA 8, HBD 1, PSA 99.28, QED 0.82
Compound (SMILES): O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC(F)(F)F
InChIKey: INXBNOVRZZLIIX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.33, ALogP 2.73, HBA 7, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccc(F)c(CN(C)C)c5)cccc34)CC2)s1
InChIKey: TURVGLZWUVECHN-IBGZPJMESA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 656.81, ALogP 4.25, HBA 11, HBD 2, PSA 132.89, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](c2ncnn2-c2ccc3ncsc3c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: ISLMBWBWRXOTIJ-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of mouse Galectin-3
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 545.5, ALogP 1.95, HBA 12, HBD 3, PSA 144.23, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3O)c[nH]c12
InChIKey: IJHJUQFGJIBACB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 259.29, ALogP 2.11, HBA 4, HBD 3, PSA 81.77, QED 0.66
Compound (SMILES): Cc1noc(C)c1COc1ccc(Cl)cc1C(=O)NCCc1ccccc1
InChIKey: VHCQDKWAOITQSX-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 384.86, ALogP 4.5, HBA 4, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): N#CC(C#N)=C/C=C/c1ccc2ccn(Cc3ccccc3)c2c1
InChIKey: BGQRAIICKIPHAT-QPJJXVBHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 309.37, ALogP 4.68, HBA 3, HBD 0, PSA 52.51, QED 0.52
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(C3CC3)s2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: SZKDAHWQLNKXBQ-HOQVTEFISA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 787.93, ALogP 7.56, HBA 11, HBD 1, PSA 139.29, QED 0.1
Compound (SMILES): COCCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC)=C1C
InChIKey: YXUADTJMJBWQNK-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.95, ALogP 4.72, HBA 5, HBD 0, PSA 65.07, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1Nc1cccc(NC)n1
InChIKey: QBILJYRRIBSQDY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in HEK cells by automatic patch clamp analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 255.37, ALogP 3.99, HBA 3, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): CN1C(=O)[C@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)[C@H]2C[C@H]21
InChIKey: GMAWUPHGBKLOEK-MRUHUIDDSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK in HEK-293 cells assessed as inhibition of NIK-dependent NF-kappaB response element expression by firefly luciferase reporter gene based analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.4, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: MJXOQKCMOQCDCH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): OCC(O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: PQQOKJLKOKGORT-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.39, ALogP 4.16, HBA 8, HBD 5, PSA 115.22, QED 0.3
Compound (SMILES): COc1ccc2sc3c([N+](=O)[O-])ccc(NCCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: SDIALEIKIKXUSO-DYESRHJHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.62, ALogP 5.79, HBA 7, HBD 1, PSA 84.71, QED 0.2
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@H](N)CC2)n2nccc2n1
InChIKey: GKGYWAYUFTYFFF-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 273.38, ALogP 2.53, HBA 5, HBD 2, PSA 68.24, QED 0.9
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)s1
InChIKey: DTNWASZZXLCBJW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 4.57, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): CC(C)c1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: KLPVPWBMPRIPEC-DAQFEUKDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 527.67, ALogP 4.36, HBA 5, HBD 4, PSA 97.82, QED 0.4
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3F)cc2/C1=C/c1ccc[nH]1
InChIKey: YZULEPZKILGFNE-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: MJXIIYIGVBRQNO-SDQBBNPISA-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 341.4, ALogP 0.94, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): NCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: VDAVLFRGUDYBFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide as substrate incubated for 20 to 60 mins followed by substrate addition by spectrophotometric Ellman method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 325.36, ALogP 2.81, HBA 5, HBD 1, PSA 74.69, QED 0.68
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@H]1c1ccc(Cl)cc1
InChIKey: QFJZCGUFJQNVTK-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 2207 nM (pChEMBL 5.659999847412109)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: CLFUAWNAAWKFIL-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.5, ALogP 4.74, HBA 7, HBD 4, PSA 124.69, QED 0.29
Compound (SMILES): CNc1cc(Nc2cccc3c2OCCC3)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12
InChIKey: OWVQDCLKFMZDNW-MRXNPFEDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 in human TF-1 cells assessed as reduction of IFNalpha induced STAT1 phosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.49, ALogP 1.8, HBA 8, HBD 3, PSA 112.89, QED 0.56
Compound (SMILES): Brc1ccc(COc2ccccc2CNCc2ccccc2)cc1
InChIKey: VJYZWIGUPQXWGU-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Binding affinity to wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 5 mins by Ellman's method based Michaelis-Menten analysis
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: KBYBCTDWHXSJNI-CBRSEMLDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to wild type human KOR assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 419.52, ALogP 3.4, HBA 5, HBD 1, PSA 59, QED 0.75
Compound (SMILES): Cc1cccc2nc(CNC(=S)NCc3cccnc3)cn12
InChIKey: AEZBHFSCQJZAFQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 311.41, ALogP 2.2, HBA 4, HBD 2, PSA 54.25, QED 0.72
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2cc(OC(=O)N(C)C)ccc12
InChIKey: YMWARYCMQGOOCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6719 nM (pChEMBL 5.170000076293945)
Descriptors: MW 371.53, ALogP 5.02, HBA 3, HBD 1, PSA 48.57, QED 0.73
Compound (SMILES): Cc1nn(C)c(C)c1-c1c(F)ccc(-c2ccnc3nc[nH]c23)c1F
InChIKey: NEVPQGQOUKVXJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.35, ALogP 3.92, HBA 4, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): COc1cccc(C(=O)N2CCC(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)CC2)c1
InChIKey: NVPWITDHFBUZNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.7, ALogP 5.37, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VZIYPNWVVYEAOU-QRFRQXIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.07, ALogP 3.56, HBA 6, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): O=c1[nH]c(-c2ccc(OCCCC(F)(F)F)cc2)cc(-c2ccc(C3CC3)s2)c1-c1nnn[nH]1
InChIKey: SCUQBNHKABRUFI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.51, ALogP 5.55, HBA 6, HBD 2, PSA 96.55, QED 0.32
Compound (SMILES): CC([Se]c1ccc2ccccc2c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: BOFZGXVAUNZPJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.41
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-DZGCQCFKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: FOGWPZMPWZMOAM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.82, ALogP 4.52, HBA 6, HBD 1, PSA 69.29, QED 0.69
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: YJKPCYDSZXIODK-WSVATBPTSA-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 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: NTJFLAXLULPZGW-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 = 205.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 508.41, ALogP 5.08, HBA 4, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): Nc1nc(Cl)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: NBTDHRMFLGVKNZ-XIGBOZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.79, ALogP 1.29, HBA 9, HBD 3, PSA 123.22, QED 0.59
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2OC)o1
InChIKey: YRVPGPCPHDVFRI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 572.63, ALogP 4.09, HBA 11, HBD 3, PSA 164.35, QED 0.19
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)=C1c1ccc(F)cc1
InChIKey: YCKGCJRCRCKMLO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 493.34, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: JBTZGNCQFCDGNF-BJLQDIEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.63, ALogP 3.23, HBA 6, HBD 3, PSA 120.32, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C(N=[N+]=[N-])c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: HSKXNGUSVVXTPI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.46, ALogP 4.6, HBA 4, HBD 1, PSA 94.51, QED 0.28
Compound (SMILES): Cn1ccc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: COSREXOFZZWDAN-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.57, ALogP 5.73, HBA 5, HBD 1, PSA 58.57, QED 0.38
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccncc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: HUBJRBJFRJHZIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 549.03, ALogP 5.99, HBA 8, HBD 2, PSA 110.73, QED 0.23
Compound (SMILES): CC1CC1CNc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: ZPBJAOZQYOPUEO-PXCJXSSVSA-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 351.46, ALogP 2.54, HBA 7, HBD 3, PSA 93.68, QED 0.61