lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1CC/C=C\CC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WFBIDCCZWSHVMM-MMTHPLLXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1878.18
Compound (SMILES): Cc1c(OC(=O)CCCSSCCCC(=O)OC[C@@H]2C=C[C@H](n3cnc4c(NC5CC5)nc(N)nc43)C2)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: UYDWUMXOVDVOOD-SPFYOKMPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human CMEC/D3 cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1056.43
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccc(F)cc3F)[nH]2)no1
InChIKey: ORYDTPFKKMHDQB-QFMFQJCFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome subunit beta-5i using Ac-ANW-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.6, ALogP 4.38, HBA 6, HBD 3, PSA 133.22, QED 0.27
Compound (SMILES): CS(=O)(=O)Oc1ccc(-c2ccc3sccc3c2)cc1
InChIKey: PIRYHBFPLRUMNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.39, ALogP 3.91, HBA 4, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): COc1cccc(-c2ccc(CNCCc3c[nH]c4cccc(OC)c34)o2)c1
InChIKey: PPMVMHNDBDOSQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 376.46, ALogP 4.78, HBA 4, HBD 2, PSA 59.42, QED 0.43
Compound (SMILES): Cc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cn4)CC3)c(C(N)=O)cn2)n1
InChIKey: QMIQJOUVTUIKMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 429.49, ALogP 2.37, HBA 9, HBD 3, PSA 145.74, QED 0.54
Compound (SMILES): CC(=O)Nc1ncc(CN2CC[C@@]3(CCN(c4cc(C)nc(C)c4)C3)C2)s1
InChIKey: IXQVLWJKRQGPGL-HXUWFJFHSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human full length OGA using FM-GlcNAc as substrate preincubated for 60 mins followed by substrate addition and measured after 6 hrs by fluorescence assay
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 385.54, ALogP 3.22, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1
InChIKey: NMEMHKFIMDVQLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 517.67, ALogP 8.01, HBA 4, HBD 3, PSA 94.81, QED 0.28
Compound (SMILES): COc1ccccc1CN1CCN(CCCCCOc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: LEPYXEMBDAEDMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.62, ALogP 5.7, HBA 4, HBD 1, PSA 40.73, QED 0.31
Compound (SMILES): CC(c1cc(F)c2ncccc2c1)n1cnc2ncc(-c3cccc4ccccc34)nc21
InChIKey: WGVAYOBTLYZQFK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.46, ALogP 5.94, HBA 5, HBD 0, PSA 56.49, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1
InChIKey: LZETYGIYWRCKNU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 10.43 nM (pChEMBL 7.980000019073486)
Descriptors: MW 440.42, ALogP 3.84, HBA 7, HBD 0, PSA 86.55, QED 0.67
Compound (SMILES): C[C@@H]1CCOc2cc(F)c(-c3cnn(CCN(C)C)c3)cc2C(=O)Nc2cccc(n2)-c2nncn2C1
InChIKey: KJXWPROLOCNBKX-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.57, ALogP 3.58, HBA 9, HBD 1, PSA 102.99, QED 0.45
Compound (SMILES): c1ccc(CC2CCCN(CCNC3CCN(Cc4ccccc4)C3)C2)cc1
InChIKey: ZCGPBRTYKAWBMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate pre-incubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.58, ALogP 3.81, HBA 3, HBD 1, PSA 18.51, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FSLMLZJUWACZOT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 260.21, ALogP -0.39, HBA 7, HBD 2, PSA 118.17, QED 0.65
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1
InChIKey: HKSGVEJHRVXLRV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (20 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for 20 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 535.04, ALogP 3.63, HBA 5, HBD 1, PSA 83.88, QED 0.49
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4ccncc4)c3)CC2)c(N)n1
InChIKey: RKHNFHUTFHUIOV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 347.43, ALogP 2.03, HBA 7, HBD 2, PSA 97.19, QED 0.75
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: HIODEEANJKNPJV-LTMIRXACSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 426.53, ALogP 6.16, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): COc1ccc(-c2cc3cc(OC)ccc3nc2Nc2ccc(NC(=O)CN(C)C)cc2)cc1
InChIKey: SLJKADYPOGYULD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system measured after 1 hr by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.55, ALogP 5.16, HBA 6, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): NCc1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1
InChIKey: XDHGMLBRWCIULH-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:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.49, ALogP 3.81, HBA 7, HBD 2, PSA 100.05, QED 0.55
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@@H]3CCNC3)c2C)cc1F
InChIKey: GYDYOOJQKWHDME-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.45, ALogP 3.1, HBA 6, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)nc1n2CCCN1CC(=O)c1ccccc1
InChIKey: UFIBZEWUVZMLMK-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.55, ALogP 1.64, HBA 9, HBD 1, PSA 102.28, QED 0.46
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cc3ccccc3o2)[s+]1[O-]
InChIKey: BSWVLWMDKUQPHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4484.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.36, ALogP 3.74, HBA 4, HBD 0, PSA 58.2, QED 0.64
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(C#N)cc2)C1=O
InChIKey: BPBUTXFYLYIQTO-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.43, ALogP 0.86, HBA 6, HBD 2, PSA 150.43, QED 0.55
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](N(C)Cc5ccccc5F)CC4)cc3n2)cc1Cl
InChIKey: DCDKVZFSDACBIH-GRGXKFILSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 523.05, ALogP 6.67, HBA 6, HBD 1, PSA 51.03, QED 0.28
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: VXNKQAUSAGXQHL-JQGLTVQOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1521.72
Compound (SMILES): COc1ccccc1OC[C@H](O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: CVJRDTQAGPSJHS-XMMPIXPASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 491.03, ALogP 5.18, HBA 5, HBD 1, PSA 54.82, QED 0.52
Compound (SMILES): CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)S1(=O)=O
InChIKey: IVANYIPLGFVBGR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.58, ALogP 4.43, HBA 5, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4=CCOCC4)ccc3s1)CCNC2
InChIKey: XKQQSTGTDBUKTK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 482.68, ALogP 4.8, HBA 7, HBD 3, PSA 75.28, QED 0.45
Compound (SMILES): COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3cccc(C(N)=O)c3)C(C)C)c2n1C
InChIKey: LNTXJESSMOENBF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.45, ALogP 6.04, HBA 6, HBD 2, PSA 85.41, QED 0.31
Compound (SMILES): Cc1c(C2CCCC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIKey: KPNLIYAMLFNPIR-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome beta 5i
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.41, ALogP 6.17, HBA 3, HBD 0, PSA 43.35, QED 0.41
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)Nc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1
InChIKey: MSUGMRXNAVLYFR-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 493.63, ALogP 4.44, HBA 6, HBD 3, PSA 119.11, QED 0.41
Compound (SMILES): O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)cc1
InChIKey: JMDVDONAIBYSLS-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DprE1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.74, ALogP 4.61, HBA 4, HBD 2, PSA 75.11, QED 0.69
Compound (SMILES): CC1(Nc2nc(-c3ccnc(N)c3)nc3cnccc23)CC1
InChIKey: AJBBECKCWREWAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.35, ALogP 2.63, HBA 6, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): NC(=O)c1c(F)ccc2[nH]c(-c3ccc(N4CCNCC4)cc3)nc12
InChIKey: XTXRAJUSWNSALF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.37, ALogP 1.88, HBA 4, HBD 3, PSA 87.04, QED 0.68
Compound (SMILES): O=C(CCc1csc(CCc2ccc(F)c(F)c2)n1)NO
InChIKey: ODJLNOUZEBGTRE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 20.22 nM (pChEMBL 7.690000057220459)
Descriptors: MW 312.34, ALogP 2.64, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc(CN)c2)sc2ccc(F)cc12
InChIKey: OBQFFHVRBSBXRS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of hexahistidine-SUMO tagged Mycobacterium tuberculosis InhA expressed in Escherichia coli BL21(DE3) at preincubated for 10 mins with NADH before addition of 2-trans-octanoyl-CoA as substrate and measured after 20 mins by NADH oxidation detection based colorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.44, ALogP 3.61, HBA 4, HBD 2, PSA 72.19, QED 0.75
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3(O)CCC3)c3cc(CO)ccc23)c1
InChIKey: KUFVZFHXPFIHFJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.49, ALogP 3.35, HBA 4, HBD 3, PSA 71.41, QED 0.61
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCCC(=O)O)c1
InChIKey: ALQNEQRTZDZLHJ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 373.45, ALogP 4.45, HBA 2, HBD 2, PSA 80.39, QED 0.61
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: SKVMIDGXVIFWKL-PTRTWWQBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.69, ALogP 1.19, HBA 6, HBD 6, PSA 173.93, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCSCc2ccccc2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: OVBSIUGYRTUABQ-CZZNERRLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1843.02
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(=O)(=O)CCN(C)C)C2)n1
InChIKey: DPEQMYIZBXDATE-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 567.62, ALogP 0.66, HBA 12, HBD 1, PSA 130.84, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4Cl)c(Cl)cc23)[C@@H](C)C1
InChIKey: RTZGBVXGOVBKAY-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 562.5, ALogP 6.1, HBA 6, HBD 0, PSA 71.33, QED 0.28
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccc(NC5CCOCC5)nc4)c3C2)cc1C
InChIKey: LLHUWPULAPFPHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.53, ALogP 3.4, HBA 8, HBD 1, PSA 85.29, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1
InChIKey: JIQQBJVRKKCFHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.53, ALogP 3.91, HBA 6, HBD 2, PSA 106.08, QED 0.41
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc(N2CCOCC2)nc1
InChIKey: ZBACUFJHKRZWAR-UHFFFAOYSA-N
Target: Insulin receptor substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35568
Assay: Binding affinity to recombinant human IRS1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.56, ALogP 2.58, HBA 8, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): CC#Cc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1
InChIKey: DMCBXVPZTFRHPU-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.42, ALogP 3.91, HBA 5, HBD 2, PSA 97.11, QED 0.55
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CCNCC4)cc3)sc2n1.Cl
InChIKey: RSMDWFFQEOQABE-PFEQFJNWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.56, ALogP 3.13, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): C[C@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1
InChIKey: UQLNFMWULDICJZ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.53, ALogP 2.77, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1cccc(-c2cccc(B(O)O)c2)c1
InChIKey: HGDNIYUGIARWGK-HSZRJFAPSA-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.34
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O
InChIKey: RHDRMVDHQCJZDS-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Activity Assay: The MetAP-2 activity is determined by coupling enzymatic reactions. The tripeptide Met-Arg-Ser (MAS) is employed as substrate. The methionine liberated is firstly converted into Metox and H2O2 by L-aminooxidase (AAO). In the second step, the peroxidase (POD) with the aid of the H2O2 catalyses the oxidation of the leukodye dianisidine to dianisidineox, the increase of which is detected photometrically at 450 nm. MetAP-2 activity can be recorded continuously as kinetics. The reaction scheme illustrates that one mol of dianisidineox is formed per mol of methionene. The MetAP-2 enzyme activity can therefore be calculated directly as �� absorption per time unit. Qualification of the MetAP-2 activity (mol of Met/time unit) is possible with the aid of the dianisidineox extinction coefficient. The change in extinction per time unit is depicted graphically and a slope calculation is carried out in the visually linear region of the reaction.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.8, ALogP 2.28, HBA 4, HBD 3, PSA 98.32, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: FKDIIDCSXPGZMT-HEARRLKQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1609.77
Compound (SMILES): CN(Cc1ccccc1)c1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1
InChIKey: ILWHYXFDNDJLOA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 398.51, ALogP 3.67, HBA 5, HBD 2, PSA 60.08, QED 0.54
Compound (SMILES): CS(=O)(=O)Cc1cc(C2=CCOCC2)nc(-c2cccc(O)c2)n1
InChIKey: YLSHFUAVQAYJQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.41, ALogP 2.2, HBA 6, HBD 1, PSA 89.38, QED 0.91
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C(Sc1cccc[n+]1[O-])c1cccc2ccccc12
InChIKey: YJEXEKGMXRBCOH-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.37, ALogP 6.25, HBA 3, HBD 1, PSA 56.04, QED 0.22
Compound (SMILES): CN1CCCc2[nH]c3ccccc3c2C1
InChIKey: WGVSPPPAPBTTFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 200.28, ALogP 2.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): N#CN1CCCC(F)(C(=O)Nc2ccc(-c3cc[nH]n3)cn2)C1
InChIKey: XWZZQGSFSWUAQX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 314.32, ALogP 1.7, HBA 5, HBD 2, PSA 97.7, QED 0.84
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)cc1)C(N)=O
InChIKey: DLOFWOGCYAVBKT-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 447.54, ALogP 2.82, HBA 5, HBD 3, PSA 119.11, QED 0.44
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CN)cc3)NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ITUIGALXVBOFFS-FQILSCFQSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 833.37, ALogP 5.2, HBA 8, HBD 3, PSA 164.97, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CIDHWNOGDZYKFM-SVCSDUHSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1839.07
Compound (SMILES): C#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)nc(-c3ccccc3)n2)c1
InChIKey: DIHHFXNPMORSTH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): CN1CCCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: ZAFWLRMEBONCSD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 526.67, ALogP 4.9, HBA 7, HBD 2, PSA 92.15, QED 0.33
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1
InChIKey: SFJGIYVIEAZRDO-WMZHIEFXSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellular assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.53, ALogP 2.68, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4ncccc4C)C3)cc2OC)cc1
InChIKey: PNZAAODOFRIDJF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 2216 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.52, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2n1Cc1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SYSVNAHCFMMHPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate incubated for 5 mins by fluorescence-based assay
Measurement: IC50 = 361.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 512.87, ALogP 6.61, HBA 3, HBD 0, PSA 28.48, QED 0.3
Compound (SMILES): COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: UYKVJQCPBDDIFD-ZSEKCTLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.88, ALogP 3.39, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): Cc1cc(CC(=O)Nc2ccc(-c3cnccn3)cn2)cnc1-c1ccnc(CO)c1
InChIKey: YIPOQZJLJYLPFB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.45, ALogP 2.98, HBA 7, HBD 2, PSA 113.78, QED 0.5
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: JYWPZJBTFZKMDW-GOBOWQCMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 855.25, ALogP 5.29, HBA 9, HBD 4, PSA 178.23, QED 0.08
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(Br)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: YPIRKAWITMYNED-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.85, ALogP 6.49, HBA 4, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2O)CC3)nnc1-c1ccccc1
InChIKey: ROHKDSZWDXPTKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.68, ALogP 5.05, HBA 7, HBD 1, PSA 57.42, QED 0.38
Compound (SMILES): CNc1ncnc(N2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)CC2)n1
InChIKey: HAXWECKMZWOIGB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.96, ALogP 3.23, HBA 10, HBD 1, PSA 92.94, QED 0.45
Compound (SMILES): CC(=O)n1nc(-c2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: XPZZEBKIULFCJD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 342.2, ALogP 4.03, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(OCC3CCCCC3)c3ccccc23)ccc1F
InChIKey: DDSCLILPYRVETQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.52, ALogP 5.44, HBA 4, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)nc(N(C)C)c2)c2cc3cc(C#N)ccc3nc2OC)cc(OC)n1
InChIKey: PDDRGACGZWJLQT-XLJNKUFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 586.69, ALogP 3.97, HBA 11, HBD 1, PSA 126.09, QED 0.26
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(C(F)(F)F)cc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: LLSNFBIVFCQYNW-ITIQKRDRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 487.31, ALogP 4.88, HBA 5, HBD 2, PSA 72.09, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2cc([N+](=O)[O-])ccc2OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: CCIWMYKBCSVGGL-KBVAKVRCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 891.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 618.63, ALogP 3.61, HBA 12, HBD 1, PSA 195.04, QED 0.07
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: GQCJLKQQKSHGDL-GSFMKTAYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 928.06, ALogP -2.92, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): COc1ccc(C2=NN(C3CN(C(=O)CN4C(=O)CC(C)(C)CC4=O)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: WDBGQRYJBPYOHH-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 522.6, ALogP 2.22, HBA 7, HBD 0, PSA 108.82, QED 0.42
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(S(C)(=O)=O)c4)ccc3s1)CCNC2
InChIKey: DGTUPHRDGGFELB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 570.76, ALogP 4.31, HBA 9, HBD 3, PSA 109.42, QED 0.24
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(N4CCOCC4)ccc23)c1
InChIKey: PTOFZDUZBCPHBL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.51, ALogP 4.43, HBA 4, HBD 1, PSA 43.42, QED 0.6
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(N)ncnc21)S(=O)(=O)c1ccc(N)cc1
InChIKey: MFHBURXYKYRTQG-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 566.69, ALogP 1.43, HBA 10, HBD 4, PSA 182.35, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: JGTQXNCSQVCLHH-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 434.54, ALogP 3.28, HBA 5, HBD 3, PSA 121.02, QED 0.53
Compound (SMILES): C[C@]12CC[C@H](n3ccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIKey: LKIKZGJOIUJYGD-IRGTZXILSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of DHT-induced androgen receptor transactivation in human LNCaP cells after 24 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.62, ALogP 6.89, HBA 4, HBD 0, PSA 35.64, QED 0.41
Compound (SMILES): Cc1cc(C)nc(N(C)S(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)n1
InChIKey: ZZHHIJBHFSXNIL-UHFFFAOYSA-N
Target: START domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y365
Assay: Inhibition of StarD10 (unknown origin) using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 508.39, ALogP 4.19, HBA 6, HBD 2, PSA 121.36, QED 0.53
Compound (SMILES): CN1CCN(c2nc(N)nc(CSc3ccccc3Cl)n2)CC1
InChIKey: HTUUHRUKYOQVBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.88, ALogP 2.15, HBA 7, HBD 1, PSA 71.17, QED 0.85
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=O)OC(C)C)cc3)n2C)c(F)c1F
InChIKey: FYPQRYFCVXYSHL-STQSFFJQSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 2084 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.54, ALogP 3.29, HBA 6, HBD 2, PSA 103.62, QED 0.37
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(Nc2cnccn2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: LKWWKZZRCIPMGV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 476.54, ALogP 5.55, HBA 7, HBD 3, PSA 108.2, QED 0.31
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3C(F)(F)CC3(F)F)c3cc(CO)ccc23)c1
InChIKey: XSDSTJFKKGTMAO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.45, ALogP 4.73, HBA 3, HBD 2, PSA 51.18, QED 0.46
Compound (SMILES): O=C(OC1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: JVTWBKOVWVTLGH-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.55, ALogP 4.27, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): COC(=O)C[S+]([O-])c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: MCFIXNPZYPSTED-BWFPZVSSSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 481.4, ALogP 4.57, HBA 5, HBD 1, PSA 83.39, QED 0.41
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(C)[C@@H](c2ccccc2)CO3)ccc1-n1cnc(C)c1
InChIKey: HAWQWUJQWFQCIG-HXUWFJFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.5, ALogP 4.29, HBA 8, HBD 1, PSA 77.33, QED 0.51
Compound (SMILES): CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(CC)CC
InChIKey: CYQSRZQWLBOOCC-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 516.02, ALogP 5.42, HBA 7, HBD 2, PSA 88.61, QED 0.23