lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1F
InChIKey: DXFFBEHEYTZNIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 467.53, ALogP 2.6, HBA 6, HBD 2, PSA 118.28, QED 0.6
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cccc(C(=O)N(C)C)c2n1C/C(F)=C/CN.Cl
InChIKey: APIYEQSNYWQWNZ-UWRQUICRSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.59, ALogP 3.38, HBA 5, HBD 1, PSA 88.64, QED 0.57
Compound (SMILES): Cl.Fc1ccccc1OCc1cc(OC[C@@H]2CCCN2)no1
InChIKey: PXHVNZHGXQZQHV-MERQFXBCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.31, ALogP 2.52, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(-c4ccc(C(=O)N5CCOCC5)c(F)c4)cc3s2)o1
InChIKey: KBNKBFXGKWROGE-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human HL expressed in human COS7 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 564.55, ALogP 1.62, HBA 10, HBD 2, PSA 170.61, QED 0.32
Compound (SMILES): OC(CC1c2cc(F)ccc2-c2cncn21)C1CCCCC1
InChIKey: PKEXUVAGVPPMGW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 300.38, ALogP 3.92, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=C(O)c1ccccc1Nc1c(Cl)cc(-c2cc(O)cc(O)c2)cc1Cl
InChIKey: PRJQRQAJTHQELK-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.22, ALogP 5.51, HBA 4, HBD 4, PSA 89.79, QED 0.47
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1[O]
InChIKey: SLYMRFHIVVKAEL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using kemptide acetate salt as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 631.13, ALogP 7.11, HBA 7, HBD 4, PSA 131.18, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3cc(-c4ccccc4)c(=O)oc3c1)CC2
InChIKey: ATJXBTDVXJXQOE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 499.61, ALogP 6.08, HBA 6, HBD 0, PSA 61.14, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IZJDNTKMHKQKEH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.45, ALogP 1.48, HBA 7, HBD 1, PSA 91.53, QED 0.56
Compound (SMILES): Cc1cc(C(C)(C)C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: NBCJHBQAUHQOHK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.78, ALogP 5.43, HBA 7, HBD 2, PSA 99.15, QED 0.3
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)c2cccnc2)c2cn[nH]c2c1
InChIKey: OFYNYVHMYAQAHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.45, ALogP 3.83, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(COCC)cc(S(N)(=O)=O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: DLMIHDLAJGAHHF-RCZVLFRGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 577.7, ALogP 2.56, HBA 8, HBD 4, PSA 181.02, QED 0.07
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(-c3ccccc3Cl)cc2)C1
InChIKey: AXVYZYVUYXNNRL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 325.8, ALogP 3.29, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1
InChIKey: BONPUIIXEQMVJK-UNXLUWIOSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of COMT (unknown origin) in presence of AdoMet and Esculetin by reaction kinetic model based assay relative to control
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.24, ALogP 1.56, HBA 8, HBD 3, PSA 170.47, QED 0.33
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccnc(-c2ccccc2)n1
InChIKey: ABHWJOXUPLKNJM-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.48, ALogP 1.99, HBA 6, HBD 3, PSA 124.52, QED 0.16
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cccc(-c5ccccc5)c4)ncn3)c2)cc1
InChIKey: NDCIHUPRPPFTMY-OVCLIPMQSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 568.68, ALogP 6.86, HBA 6, HBD 3, PSA 99.25, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: XDQSFVRYGKGMFJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 705.56, ALogP 6.08, HBA 5, HBD 2, PSA 107.02, QED 0.07
Compound (SMILES): Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCC(F)F)cc21
InChIKey: JHNTVBLWBSVCFR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 457.43, ALogP 4.13, HBA 4, HBD 2, PSA 67.15, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)Nc2ccccc2)cc1
InChIKey: OPYJUTMAFLOVSH-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.63, ALogP 1.88, HBA 5, HBD 5, PSA 145.5, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)CC(=O)NC(C)(C)C)cc1
InChIKey: IDDIOKKCLKTPHK-XUZZJYLKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta 5c (unknown origin) after 1 hr by cell based assay
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 566.72, ALogP 3.31, HBA 5, HBD 4, PSA 133.47, QED 0.28
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCCC3)c2C(F)(F)F)n1
InChIKey: ZBXPGLSARBBOEH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 355.32, ALogP 1.96, HBA 5, HBD 2, PSA 92.67, QED 0.88
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(OC)nc1
InChIKey: WAEYWKWSXPSJHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 536.64, ALogP 4.91, HBA 9, HBD 3, PSA 107.54, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: CVCLWRHUFDCDLK-KGSCVCOFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 644.82, ALogP 4.98, HBA 6, HBD 3, PSA 165.66, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)CC1(O)C(=O)Nc2ccccc21
InChIKey: AJJYRWYJJMMKIT-FNORWQNLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.33, ALogP 2.23, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: OQEQKIYPXDJWHW-VEAMZEBPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 680.89, ALogP 3.03, HBA 8, HBD 3, PSA 138.6, QED 0.23
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIKey: HCCPRPIMAROCOR-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 after 90 mins by liquid scintillation counting method
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 370.54, ALogP 5.97, HBA 4, HBD 0, PSA 36.28, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cncc(-c2ccc(P(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: YOPWKNLEPGIXMZ-WIYYLYMNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 565.56, ALogP 1.97, HBA 8, HBD 5, PSA 191.28, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: WPDQGDJJVZFPTQ-QHCPKHFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.26
Compound (SMILES): COc1cccc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc3c2OCO3)n1
InChIKey: HNLXEIWQRWVUSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 580.48, ALogP 5.11, HBA 8, HBD 1, PSA 86.17, QED 0.29
Compound (SMILES): O=C(O)CC12CCC(c3ccc(-c4ccc(Nc5nnc(C6CCC6)o5)cn4)cc3)(CC1)CO2
InChIKey: CQDYBKWJJPPSNB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-complexed oleate by LC/MS/MS analysis
Measurement: EC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 460.53, ALogP 5.2, HBA 7, HBD 2, PSA 110.37, QED 0.5
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCN(CC(F)(F)F)CC1
InChIKey: BMWRSPUTDUSKJG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.33, ALogP -0.08, HBA 8, HBD 1, PSA 104.42, QED 0.66
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCC(F)(F)CC3)cc2n1
InChIKey: OKLWOJCIBZHKCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.45, ALogP 4.43, HBA 4, HBD 1, PSA 59.22, QED 0.7
Compound (SMILES): Nc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GEJSXHIYLBBIKS-LWPKXAGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method
Measurement: Kd = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.45, ALogP 0.84, HBA 5, HBD 3, PSA 114.34, QED 0.7
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4ccccc43)c2C)n1
InChIKey: YDIDBAHZSUSPJL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 335.37, ALogP 1.78, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CCC(c1cn(C)c2cc(C(=O)NS(=O)(=O)C3CC3)ccc12)C(C)(C)C
InChIKey: KTFUCXLQZYBMAW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.52, ALogP 3.94, HBA 4, HBD 1, PSA 68.17, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5Cl)c5ccccn5c4=O)C3)c2c1
InChIKey: GRTMBFNEAOAQJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 557.09, ALogP 5.93, HBA 6, HBD 1, PSA 71.74, QED 0.24
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: URGIIUXIZICBQS-ASMAMLKCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 504.08, ALogP 5.52, HBA 4, HBD 4, PSA 95.83, QED 0.21
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CC(C)CN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: BXCVCPISNXGTQU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 677.63, ALogP 8.18, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccccc2)C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RRXUMIHVJXZUFJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using FAM-RHKK-Ac as substrate incubated for 5 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 637.56, ALogP 5.06, HBA 5, HBD 2, PSA 107.02, QED 0.08
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C(=O)O)C(C)C)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: HHWOPYJJCIJJQS-KUXCXQDQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 542.72, ALogP 3.38, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MIPTUWSFECRMPF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 501.96, ALogP 1.32, HBA 8, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc(C3=CCOCC3)n2)cc1
InChIKey: DDOFYTCIAAOFGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 3.09, HBA 4, HBD 2, PSA 76.14, QED 0.91
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: QNSFPQBLKCUPNE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.46, ALogP 2.68, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)C=C2CCN(C#N)C2)cc1Cl
InChIKey: VHQWHRUTWDTZDG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 275.74, ALogP 2.7, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JSHMMECGDBBZOM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.56, ALogP 1.21, HBA 9, HBD 1, PSA 138.56, QED 0.38
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3cncnc3)cc2n1
InChIKey: FSOQPSFUXJHIMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.4, ALogP 3.57, HBA 6, HBD 1, PSA 90.99, QED 0.57
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)cc1
InChIKey: FNYVHRVKMVFVPO-ICQXYBJGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 668.8, ALogP 4.26, HBA 7, HBD 3, PSA 174.89, QED 0.08
Compound (SMILES): OCc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: QHHUTGUKHPGDBA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 299.76, ALogP 2.95, HBA 4, HBD 1, PSA 50.42, QED 0.81
Compound (SMILES): CC(C)Nc1nc(Nc2cccc(F)c2)nc(-c2nc(C(F)(F)F)cs2)n1
InChIKey: HUUVMRRBTGPHRV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 398.39, ALogP 4.72, HBA 7, HBD 2, PSA 75.62, QED 0.61
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2[nH]cnc12
InChIKey: BNUJLSQRUVGRCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 289.75, ALogP 2.51, HBA 5, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)NC(C)(C)C)CC2)n1
InChIKey: WIEGOXMITHQIFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.43, ALogP 3.27, HBA 2, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(NCC(=O)N1CCC(Cc2nc(C3CC3)no2)CC1)c1ccccc1
InChIKey: KEAGXERJQJPUCK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to His-tagged human LDHA in presence of NAD+ by isothermal titration calorimetry
Measurement: Kd = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 368.44, ALogP 2.16, HBA 5, HBD 1, PSA 88.33, QED 0.84
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3cnc4nccn4c3)cc2F)C1
InChIKey: RPBBEGTXSLMRET-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.36, ALogP 1.82, HBA 6, HBD 1, PSA 86.32, QED 0.73
Compound (SMILES): CC1CCCc2c(-c3ccccc3)nc(N)nc21
InChIKey: KBWMQRHXUDLDNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 239.32, ALogP 3.17, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: IUSFSIDKWAJIKQ-CGOQMMCRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.09333 nM (pChEMBL 10.029999732971191)
Descriptors: MW 1873.15
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)ccnc1C
InChIKey: QQSGVLILNAWGIU-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 765.82, ALogP 4.02, HBA 11, HBD 5, PSA 243.77, QED 0.04
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IPDCLNRTRQLXJK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.58, ALogP 5.08, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN3Cc2cccc(Br)c2)n(C)c1=O
InChIKey: CRNMGLPHBFEMDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.24, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): Cc1c(C(=O)N2CCC(OCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ASYGPIQTBPKWOH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.38, ALogP 1.7, HBA 7, HBD 1, PSA 97.52, QED 0.69
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O
InChIKey: HBGHQRGHFNTSDP-DJABAAGCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to N-terminal 6xHis-tagged full length human PRMT5/MEP50 expressed in sf21 cells using S-Adenosyl-L-methionine as substrate assessed as dissociation constant incubated for 25 to 60 mins by liquid scintillation analysis
Measurement: Kd = 0.0114 nM (pChEMBL 10.9399995803833)
Descriptors: MW 448.45, ALogP 2.58, HBA 7, HBD 3, PSA 92.43, QED 0.57
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)cc(OC)c2)o1
InChIKey: NTADQKUJASWQIZ-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.52, ALogP 2.81, HBA 7, HBD 3, PSA 130.34, QED 0.13
Compound (SMILES): O=C(Nc1ccc(OC(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LTNOPYMLPTUXSM-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
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 625.47, ALogP 6.58, HBA 8, HBD 2, PSA 110.09, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BHYMTLQLKDVZEP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.5, ALogP 3.02, HBA 6, HBD 2, PSA 104.08, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NCc3ccccc3)c(Cl)c2=O)cc1
InChIKey: OUJUAIANBYBSLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 390.85, ALogP 2.15, HBA 6, HBD 2, PSA 107.08, QED 0.69
Compound (SMILES): Cc1ccc2c(N)c(C(=O)N[C@H]3C[C@H](c4ccc(N5CCNCC5)cc4)C3)sc2n1.O=CO
InChIKey: FWCSKNUIAWYIPO-BHQIMSFRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.57, ALogP 3.27, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): COc1cc(-c2cccnc2)ccc1C(N)=O
InChIKey: ZKEKZOYSJKRFIE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 228.25, ALogP 1.86, HBA 3, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): Nc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: USBWTMHHGYJVJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 318.34, ALogP 1.71, HBA 7, HBD 2, PSA 104.23, QED 0.55
Compound (SMILES): CCCN(c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1)c1ccc(F)c2ccccc12
InChIKey: HGKWECAKFLBHFW-ROUUACIJSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 7.09 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.46, ALogP 4.83, HBA 5, HBD 1, PSA 79.73, QED 0.52
Compound (SMILES): COc1cccc(CN(C)C(=O)Cn2c3ccccc3c3cc(-c4ccccc4Cl)ccc32)c1
InChIKey: PANKDBYTFNCXIC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 468.98, ALogP 6.78, HBA 3, HBD 0, PSA 34.47, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(C3CC3)no2)cc1
InChIKey: QRGXANRYPQYSJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1
InChIKey: BMQWIMXUMVEYAP-WOJBJXKFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in Escherichia coli using CEC as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.61, ALogP 4.21, HBA 7, HBD 3, PSA 131, QED 0.33
Compound (SMILES): CCN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)CC)c1
InChIKey: HZIVYLGDVOIEJK-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.47, ALogP 4.48, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): Cn1c(Oc2ccc(-c3ccc(O)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: FXKQQDHIJGGRKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 2, PSA 93.69, QED 0.72
Compound (SMILES): Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3cc(F)cs3)N3CCN=C23)nc2ccccc12
InChIKey: FNQXLTOKENXKAZ-GOSISDBHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 11446 nM (pChEMBL 4.940000057220459)
Descriptors: MW 545.65, ALogP 3.14, HBA 10, HBD 1, PSA 108.77, QED 0.41
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: GRABNFUVVKTOQK-WIHCDAFUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.71, ALogP 5.68, HBA 4, HBD 3, PSA 79.46, QED 0.27
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: XOEOXLPRQWJYIT-SKNLEGNISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 796.93, ALogP 2.07, HBA 9, HBD 4, PSA 191.49, QED 0.27
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)Cc1ccccc1
InChIKey: DIMDZBGALIQNMU-CLJLJLNGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 547.65, ALogP 4.88, HBA 6, HBD 2, PSA 117.95, QED 0.11
Compound (SMILES): O=[N+]([O-])c1cccc(CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)c2)n2cnnc2)c1
InChIKey: RPUHMNRARBRKSR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 19.68 nM (pChEMBL 7.710000038146973)
Descriptors: MW 416.4, ALogP 4.23, HBA 8, HBD 0, PSA 120.23, QED 0.33
Compound (SMILES): CS(=O)(=O)C(c1nnc(CC2SC(=O)NC2=O)o1)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1
InChIKey: VTGUKEFEIRIGHJ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of human serum by fluorescence assay
Measurement: IC50 < 22 nM (pChEMBL 7.6579999923706055)
Descriptors: MW 613.7, ALogP 2.85, HBA 12, HBD 1, PSA 161.66, QED 0.33
Compound (SMILES): CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1
InChIKey: MUFRSZQYYJFBJT-YKDYVCSNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 620.77, ALogP 2.6, HBA 9, HBD 4, PSA 154.86, QED 0.24
Compound (SMILES): O=C(c1cccc(F)c1F)n1nc(OCCN2CCCC2)c2ccccc21
InChIKey: HUROHLWFOLUBSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.39, ALogP 3.48, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: IRXFVMCDYWNOEW-PNHSAAKESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 689.86, ALogP 3.22, HBA 7, HBD 5, PSA 183.04, QED 0.17
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)c(F)c1
InChIKey: KBMTYOXVAGVZLK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 422.86, ALogP 5.89, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3ccccc3c2)n1
InChIKey: OCABEFXPTCPVNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 297.36, ALogP 4.55, HBA 3, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WNALJHAPDVEDJB-KSYFLCLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of full length delta opioid receptor (unknown origin) assessed as increase in beta arrestin 1 recruitment
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 766.89, ALogP 1.09, HBA 9, HBD 8, PSA 257.56, QED 0.09
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)nc1
InChIKey: WSKVCCFDWHWMMP-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 463.94, ALogP 2.97, HBA 7, HBD 1, PSA 107.36, QED 0.56
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1
InChIKey: MCENODSHXUWMEL-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition Assay: The present invention provides a novel class of demethylase FTO inhibitors which inhibit FTO protein activity at very low concentration (typically IC50 values is below 30 μM).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 376.24, ALogP 5.44, HBA 3, HBD 3, PSA 78.01, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(C(CCF)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YZBWAALXHGODLP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.43, ALogP 2.91, HBA 6, HBD 1, PSA 88.29, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: LZPFNUFLUGZHSO-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.46, ALogP 2.29, HBA 9, HBD 1, PSA 109.5, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4cccnc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WGIFKNMGLUXHIP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.51, ALogP 2.23, HBA 9, HBD 1, PSA 114.07, QED 0.44
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4cn3)cc2[nH]1)C(C)C
InChIKey: HWUOQXOKQWWHAR-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)c1
InChIKey: PLMTWNPHBGZBQW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.97, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.33
Compound (SMILES): CCN(CCCC(F)(F)F)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: ADRNSZIGKAGUQZ-XGAFWQRZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 548.67, ALogP 4.3, HBA 6, HBD 1, PSA 95.75, QED 0.44
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1
InChIKey: UAJRMCBKPOLEMY-ACLYYTTKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 429.83, ALogP 3.85, HBA 5, HBD 3, PSA 86.86, QED 0.48