lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(F)C(=O)Nc1cc(C(=O)Nc2cnccc2-c2ccccc2)ccn1
InChIKey: KUALEUCRCXMKIF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.38, ALogP 3.69, HBA 4, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(Cl)c(OC)c4)nn32)CC1
InChIKey: BCPNJXKITYKKCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 473.96, ALogP 3.1, HBA 7, HBD 2, PSA 111.71, QED 0.62
Compound (SMILES): O=C(CCCCCCCC(=O)NCC1CCN(Cc2ccccc2)CC1)NO
InChIKey: FACPMBXHIMOAHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 389.54, ALogP 3.25, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2ccccc21
InChIKey: XTIYMUSBVIPTLM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.42, ALogP 4.18, HBA 3, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(C)(C)n2nnnc2N1C
InChIKey: KYEXEASHTOHKNW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.38, ALogP 1.65, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): CC(O)(CO)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VZEABKGYDYKBNZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.35, ALogP 1.75, HBA 4, HBD 3, PSA 81, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FYWWGPDUSYQGPM-HQRJMKCBSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) assessed as inhibition constant preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 687.7, ALogP -3.44, HBA 10, HBD 10, PSA 315.6, QED 0.06
Compound (SMILES): CC(C)(CN)C(=O)NCc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1.Cl.Cl
InChIKey: ZXWFHZGQMBIMAM-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 594.77, ALogP 4.9, HBA 6, HBD 3, PSA 105.92, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(O)CC(C1CCOCC1)O2)N1CCCC1c1ccccc1C(F)(F)F
InChIKey: SVRRLYKJVTYFQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.56, ALogP 4.84, HBA 5, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): CC(C)(O)[C@H]1C[C@H](NC(=O)c2cnc3cc(C4CC4)ncc3c2)C1
InChIKey: GZQNZDQCLQQOJM-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.41, ALogP 2.79, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): C=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2OC
InChIKey: DGNRLSVNVHHACI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 481.6, ALogP 6.33, HBA 6, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(C)c(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: GMPYUFAQFJWRTE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.97, ALogP 4.08, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(CN2CC(=O)N(Cc3ccccc3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: VFVKMAGFYMKRQA-HSZRJFAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 443.5, ALogP 2.79, HBA 4, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): Cc1nn(C)c2cc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)ccc12
InChIKey: JJLGBUJTSJJZBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 4.18, HBA 5, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCSCC1
InChIKey: SQOQUABMQRRLHM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.55, ALogP 3.36, HBA 9, HBD 2, PSA 101.96, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cnc(N2CCCC2)nc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: DIMLJOPEJOMHIT-SDMSFHIGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins by mobility shift assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 592.03, ALogP 4.88, HBA 10, HBD 3, PSA 138.78, QED 0.19
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1
InChIKey: OWDCGWUZLARAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 342.07 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.52, ALogP 3.76, HBA 6, HBD 1, PSA 84.99, QED 0.69
Compound (SMILES): O=c1c2c(CC3CC3)ncn2c2ccccc2n1Cc1ccccn1
InChIKey: VXYGMPPNCYIPDT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 330.39, ALogP 3.05, HBA 5, HBD 0, PSA 52.19, QED 0.58
Compound (SMILES): Cc1cc(Cn2nc(C(F)F)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: ZPKSTKHRFWJTKK-VXGBXAGGSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.77, ALogP 3.15, HBA 5, HBD 0, PSA 63.61, QED 0.83
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(B2C=CC=CN2)cc1
InChIKey: YPJYNRANTDIQMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.24
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)s3)c(CC(=O)O)n2C1
InChIKey: OEIOSWJZMFRLOA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.92, ALogP 5.75, HBA 3, HBD 1, PSA 42.23, QED 0.62
Compound (SMILES): Clc1ccc(Nc2nc(-c3nccs3)cs2)cc1
InChIKey: JRUQTPLCBLNIGX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 586.4 nM (pChEMBL 6.230000019073486)
Descriptors: MW 293.8, ALogP 4.66, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: TWYAUJSGFHQKSM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.64, ALogP 3.69, HBA 10, HBD 2, PSA 104.34, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n([C@H]5C=CCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: LZTPSBCGWGMOMP-QFIPXVFZSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 526.65, ALogP 3.59, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: AOIZISCRIVNZJJ-XWJFFXCMSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Displacement of [3H-SAM] from full-length EZH1 (2 to 746 residues) (unknown origin) using a core histone substrate
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1154.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccc(OCCO)cc2O3)c([N+](=O)[O-])c1
InChIKey: KDHNWXMBKLGVCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 477.5, ALogP 1.62, HBA 9, HBD 2, PSA 162.3, QED 0.46
Compound (SMILES): c1ccc(N2CCN(CCCOc3cccc4ccccc34)CC2)cc1
InChIKey: WVPPXJDJXUTXFI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO cells assessed as inhibition constant by scintillation counting method
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 346.47, ALogP 4.43, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)cc1
InChIKey: DHBGCEOVDIDNIG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 352.46, ALogP 4.14, HBA 3, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CC(C)c1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: LZGVOAILZGHGLD-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.48, ALogP 3.81, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): CCCCN(CCCC)c1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: RWUAIBBERCZABS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 521.71, ALogP 6.55, HBA 7, HBD 1, PSA 81.51, QED 0.29
Compound (SMILES): CNC(=O)c1cc(COC(=O)c2ccc3c(c2)c(COc2ccc4[nH]ccc4c2)cn3S(C)(=O)=O)cc(=O)[nH]1
InChIKey: VJTGCTYUJTUPBS-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human recombinant His6 tagged SENP1 catalytic domain expressed in Escherichia coli BL21 (DE3) using SUMO1-AMC as substrate incubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 548.58, ALogP 2.91, HBA 8, HBD 3, PSA 152.35, QED 0.25
Compound (SMILES): [2H]C1([2H])CC[C@@]2(C([2H])([2H])Oc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: SCLLZBIBSFTLIN-FGLYWSJXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2-c2ccccc2)ccn1
InChIKey: AWXGVFDBNXCKQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.42, ALogP 3.99, HBA 4, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
InChIKey: QZVBCPBEJSYHNK-QFIPXVFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity Assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 503.01, ALogP 3.39, HBA 7, HBD 2, PSA 98.18, QED 0.4
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIKey: KLDHYFOMQJQJSP-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.83, ALogP 4.02, HBA 2, HBD 1, PSA 49.57, QED 0.9
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](C)n2nnnc2N1C
InChIKey: BVMAEXVWFIGNKQ-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 324.35, ALogP 1.47, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@H](C(C)(C)O)C3)cc2cc1Cl
InChIKey: VCXOFSDLWOGOQQ-CQDKDKBSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 388.9, ALogP 3.16, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCOCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: KRHZMZYVDCCWNP-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 552.69, ALogP 3.55, HBA 7, HBD 2, PSA 75.3, QED 0.54
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CC2)c1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: NFIXFXYYBMRUQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.44, ALogP 5.7, HBA 8, HBD 1, PSA 119.27, QED 0.31
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)CC2)[C@@H]1N
InChIKey: CAENYNHIAMXYPJ-SMDDNHRTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 in human KYSE-520 cells assessed as inhibition of ERK phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 465.51, ALogP 3.25, HBA 8, HBD 2, PSA 105.84, QED 0.61
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(C(F)(F)F)cc12
InChIKey: PVWKJEMTFKKCDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 445.49, ALogP 4.56, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CCSCc3ccccc3)C2C(=O)NO)cc1
InChIKey: APCLVQAXJIHPKK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Dnp-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(Nma)-NH2 substrate by fluorimetric analysis
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 478.64, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2cc(F)ccc21
InChIKey: ZDOTZYDUBZGYNC-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 367.38, ALogP 2.7, HBA 6, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5cnccn5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: SWOZYUKTWISQFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 160.47 nM (pChEMBL 6.789999961853027)
Descriptors: MW 636.76, ALogP 2.61, HBA 12, HBD 2, PSA 158.67, QED 0.29
Compound (SMILES): COCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: RCMAIQHMPDAMOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 454.6, ALogP 3.95, HBA 7, HBD 0, PSA 71.7, QED 0.58
Compound (SMILES): Cc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc1
InChIKey: SJBBJXQQVARXRR-XFFZJAGNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.41, ALogP 3.05, HBA 6, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: JGOIBENTSQHWDQ-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 973.71, ALogP 14.06, HBA 5, HBD 2, PSA 76.92, QED 0.05
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)c1ccccc1OC(C)=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: KECMUWNFMHXRRG-YJKCNMNRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 555.68, ALogP 5.24, HBA 7, HBD 1, PSA 89.46, QED 0.22
Compound (SMILES): CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(C(F)(F)F)c1
InChIKey: WECCALUSSAUMLJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) in presence of ATP
Measurement: IC50 = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.37, ALogP 3.9, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): C=CC(=O)N1CCc2ccc(N3C(=O)CCc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21
InChIKey: JVOWSKQMJFOGDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 449.51, ALogP 4.32, HBA 5, HBD 0, PSA 71.33, QED 0.44
Compound (SMILES): O=c1[nH]nc(-c2ccc(-n3ncn(Cc4ccccc4)c3=O)cc2)c2ccccc12
InChIKey: BNVUZXNFBBMMSW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.42, ALogP 2.99, HBA 6, HBD 1, PSA 85.57, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3ccccc3C(F)(F)F)cc2)ncn1
InChIKey: PFGNOYJAWUKCEW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) preincubated for 60 mins followed by ATP addition and measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 207.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.39, ALogP 4.43, HBA 5, HBD 2, PSA 93.21, QED 0.6
Compound (SMILES): CC1(C)SSC[C@@H](C(N)=O)NC(=O)[C@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: NWRSEICSTMDHPZ-BTVYXRGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 954.19, ALogP -3.4, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCC#N)c2C)c1
InChIKey: AOGQFDQLXPQURS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.51, ALogP 4.05, HBA 8, HBD 1, PSA 111.29, QED 0.58
Compound (SMILES): O=[N+]([O-])C1=CCC(SCCOCCOCCO)c2nonc21
InChIKey: RTDKPJFSQBMEOI-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of human GSTM2-2 expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.35, ALogP 0.89, HBA 9, HBD 1, PSA 120.75, QED 0.38
Compound (SMILES): c1ccc2c(OCCN3CCN(c4ccncc4)CC3)cccc2c1
InChIKey: JVLSKMYKWQOOKP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 333.44, ALogP 3.44, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccc(Br)cc1
InChIKey: QXOHUUUSFJPFTN-LCYFTJDESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.19, ALogP 1.85, HBA 4, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCCCN3CCC(OC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: QJBDLOQOXGQJTD-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 959.69, ALogP 13.82, HBA 5, HBD 2, PSA 76.92, QED 0.05
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)[C@H](C)n2nnnc2N1C
InChIKey: SLIDWZKKXCTTPU-HNNXBMFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 486.54, ALogP 2.37, HBA 10, HBD 2, PSA 129.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCNC[C@H]2CCCN2)cc1F
InChIKey: ANLDPIQLMLMNRA-CYBMUJFWSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at voltage yielding 20% channel inactivation by automated patch-clamp assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 462.02, ALogP 3.27, HBA 7, HBD 4, PSA 95.15, QED 0.38
Compound (SMILES): CC(C)CN1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
InChIKey: OGPJOAYIAOEJAM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.94, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC[C@H](C)O
InChIKey: JZVPITOQWJPGIA-AWEZNQCLSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle. IC50 values were generated from activity values performed at multiple concentrations.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.92, ALogP 4.91, HBA 5, HBD 3, PSA 87.14, QED 0.48
Compound (SMILES): Cc1cc(CN2CCC2)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIKey: DWZVSFJBZRFDFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 376.44, ALogP 3.68, HBA 5, HBD 1, PSA 62.63, QED 0.59
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5c[nH]c6ccccc56)CC4)ncnc13)CCCCC2
InChIKey: DEPVENPHHIEFKS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.57, ALogP 3.88, HBA 6, HBD 1, PSA 76.77, QED 0.52
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCN3CCCCC3)c2n1
InChIKey: HIVMUZNAKGNOAM-AWEZNQCLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.51, ALogP 2.54, HBA 7, HBD 2, PSA 102.06, QED 0.65
Compound (SMILES): CN(CC1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccccc1F
InChIKey: VEFHANPSESBAGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 in liver microsome incubated for 24 hrs by LC-MS analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 463.58, ALogP 2.17, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cc1Cl
InChIKey: RREFSIHJZPUKPM-JQFCIGGWSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 416.95, ALogP 3.94, HBA 5, HBD 2, PSA 78.35, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2c2ccccc2)cc1
InChIKey: KZFHAXRHPXHNNJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 412.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.47, ALogP 3.6, HBA 6, HBD 1, PSA 118.9, QED 0.5
Compound (SMILES): C=CCOc1ccc(C2C(C(=O)OCC)=C(C)NC3S/C(=C\c4ccc(N5CCOCC5)cc4)C(=O)N32)cc1
InChIKey: TVQXOZTXHPNLMV-PLRJNAJWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha (unknown origin) by ELISA assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 547.68, ALogP 4.47, HBA 8, HBD 1, PSA 80.34, QED 0.29
Compound (SMILES): Cc1onc(-c2ccccc2)c1COCCCCCNC(=O)[C@H](C)S
InChIKey: SXOJHTOVXGQVDN-HNNXBMFYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.5, ALogP 3.77, HBA 5, HBD 2, PSA 64.36, QED 0.5
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](CC(C)C)C2)c1
InChIKey: IQGGLJZCPWVYHD-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 505.61, ALogP 5.99, HBA 5, HBD 1, PSA 56.67, QED 0.43
Compound (SMILES): COc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: PFQQSVKFDVADLG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by scintillation proximity assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 446.48, ALogP 4.13, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): CC(C)n1nc(C(=O)NC2C3CN(CC4CCOCC4)CC32)c2ccccc21.O=C(O)C(=O)O
InChIKey: OLXNWUWZVKDKSX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 382.51, ALogP 2.7, HBA 5, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3[C@H](C)c3ccc(C)cc3)cc2)cc1
InChIKey: IGPRUALXJOEVNF-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 551.71, ALogP 6.9, HBA 5, HBD 1, PSA 81.06, QED 0.23
Compound (SMILES): C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O
InChIKey: QVMOJFHRHLLSOT-BQYQJAHWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.49, ALogP 4.13, HBA 5, HBD 2, PSA 76.48, QED 0.61
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4ccc(=O)oc4c3)n2)cc1
InChIKey: JXJCEGXXROCWGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.39, ALogP 3.19, HBA 8, HBD 2, PSA 116.16, QED 0.51
Compound (SMILES): O=C(Nc1cnccc1N1CCOCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: HSDHAJSZFGKELI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 367.41, ALogP 1.91, HBA 6, HBD 2, PSA 96.45, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccccc4)c4ncn(CC5CC5)c4n3)cc2)CC1
InChIKey: YEEILUQVCOHHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.58, ALogP 4.48, HBA 8, HBD 2, PSA 74.14, QED 0.43
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O
InChIKey: FUXXTORAZIFFMU-WQRHYEAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.36, ALogP 4.22, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCNc1ccccc1
InChIKey: VGBPBHGWCLWDSK-VOQZNFBZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.48, ALogP 4.32, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccc(OC)cc3)cc2)nc2cnccc12)C(N)=O
InChIKey: KOQHUWXDEQKFHT-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 437.5, ALogP 4.52, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3cc4ccccc4s3)S(=O)(=O)c3cc4ccccc4s3)ccc21
InChIKey: MKJYULNSRVBJSN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 634.78, ALogP 6.89, HBA 8, HBD 0, PSA 104.97, QED 0.2
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3OC)C2)cc1
InChIKey: RLUJKHVBRBQDOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.57, ALogP 3.72, HBA 8, HBD 1, PSA 112.68, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: AHBHZZLUODBWMS-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 310.4, ALogP 2.67, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): O=c1cc(CNC[C@@H](CO)Cc2ccsc2)[nH]c2ccc(F)cc12
InChIKey: IPKYJQPHFTVWOU-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.67, HBA 4, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(Nc4ccc(F)cc4)nn3)cc12
InChIKey: UHYYDLKTEHTXCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by fluorescence spectrophotometer analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.87, ALogP 5.64, HBA 6, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
InChIKey: ZGHNBPCNVXEKGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 283.33, ALogP 2.23, HBA 4, HBD 2, PSA 70.39, QED 0.76
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OC(=O)c1ccc(O)cc1
InChIKey: IHICFGKTMNVNGG-OFPBPYSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) by DAS-ELISA
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 468.63, ALogP 6.28, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5nccs5)cnc34)ccc2n1
InChIKey: TXOKYWOCCYLWCA-KOBKJTCASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 13493 nM (pChEMBL 4.869999885559082)
Descriptors: MW 477.99, ALogP 2.98, HBA 9, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2c[nH]c3ccccc23)n1
InChIKey: PSTYPEHMIDKSSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 20 mins by HTRF assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 528.66, ALogP 5.47, HBA 8, HBD 2, PSA 95.61, QED 0.29
Compound (SMILES): Cc1cc(Cn2nc(C(F)(F)F)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: VVBQGRSQHMPSJW-VXGBXAGGSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.76, ALogP 3.23, HBA 5, HBD 0, PSA 63.61, QED 0.83
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIKey: HXHCJHYPNJWBOI-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.27, ALogP -0.01, HBA 5, HBD 5, PSA 149.25, QED 0.23
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccc(OC)cc2CNC(=N)NC1=O
InChIKey: JGHSFEHIOWEQTR-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 594.76, ALogP 4.05, HBA 6, HBD 7, PSA 163.69, QED 0.12
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4)cs3)cs2)cc(OC)c1
InChIKey: OOGDXDOGQSAONV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 222.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.51, ALogP 5.69, HBA 7, HBD 1, PSA 56.27, QED 0.45
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1
InChIKey: DMEBBSDHOMWAOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) by radiometric protein kinase-reaction biology assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 492.54, ALogP 3.97, HBA 8, HBD 2, PSA 114.42, QED 0.3
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(OC(F)F)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: DKVBUSZSQFOSNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 424.41, ALogP 4.35, HBA 5, HBD 2, PSA 93.21, QED 0.59
Compound (SMILES): CC(O)(CCCc1ccncc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: DCWMSEDHIHBFLN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.49, ALogP 4.17, HBA 4, HBD 2, PSA 73.66, QED 0.65
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIKey: PHFIMPXSIQVDFQ-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.87, ALogP 4.72, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): COC1=CC(=O)C=C([S@@+]([O-])c2ccc(C)cc2)C1=O
InChIKey: QKSHRPJNIFGBBQ-IBGZPJMESA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 276.31, ALogP 1.67, HBA 4, HBD 0, PSA 66.43, QED 0.62
Compound (SMILES): NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
InChIKey: VVUGURQNNBZXSZ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate by ITC analysis
Measurement: Kd = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 441.53, ALogP 5.44, HBA 6, HBD 3, PSA 105.75, QED 0.32
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ccccn1
InChIKey: FOAUXFIKYAXLLY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.3, ALogP 1.85, HBA 7, HBD 1, PSA 95.4, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc(Cl)c(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: NWFLJRWDLMAAJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.34, ALogP 4.52, HBA 7, HBD 2, PSA 106.26, QED 0.56
Compound (SMILES): NC(=O)C12CC3CC(CC(NC(=O)C4SCCN4S(=O)(=O)c4ccccc4F)(C3)C1)C2
InChIKey: ZJKDVPBHCFRRKN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO-K1 cells incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 467.59, ALogP 1.83, HBA 5, HBD 2, PSA 109.57, QED 0.69