lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cc(=O)n(C(C)(C)C)[s+]2[O-])cc(OC)c1OC
InChIKey: MBBUZUPIQLIKFO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.41, ALogP 3.02, HBA 6, HBD 0, PSA 72.75, QED 0.8
Compound (SMILES): CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(C(F)c4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: ZDCIEDHVLRZHKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 461.53, ALogP 4.41, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(n2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1
InChIKey: VQDHDZKTXGXQFV-GENHPLMOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(C(F)(F)F)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OAHKZXGGRIOJFK-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 = 1 nM (pChEMBL 9)
Descriptors: MW 477.47, ALogP 3.01, HBA 8, HBD 1, PSA 101.18, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CC3CCN(C(=O)OC(C)(C)C)C3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HNQVUTHNJYOJQQ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.5, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): Cc1ccc(C)n1-c1cc(Cl)ccc1C(=O)O
InChIKey: SMDDZIZWJYBWSI-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 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H](Cc3ccc(Cl)cc3)NC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: HEDUDLVUENLXOJ-FILZBBSUSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 726.3, ALogP 5.77, HBA 6, HBD 4, PSA 142.16, QED 0.16
Compound (SMILES): C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc2ccccc2c1)N(C)C
InChIKey: JRTJIFATICCDPS-JTSKRJEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated beta arrestin 2 recruitment preincubated for 30 mins followed by forskolin-stimulation and measured after 60 mins
Measurement: EC50 = 52.41 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.57, ALogP 4.3, HBA 3, HBD 2, PSA 44.37, QED 0.6
Compound (SMILES): N#CN1CC[C@H](N2CCN(c3cccc(-c4ccccc4)n3)S2(=O)=O)C1
InChIKey: HIMPOHGEYSFKQA-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.45, ALogP 1.67, HBA 5, HBD 0, PSA 80.54, QED 0.77
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4cccc(C(F)(F)F)c4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: WKHTTYBFGIINHV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(N5CCNCC5)nc4)cc3s1)CCNC2
InChIKey: VSFKIRPYBDTKFL-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 577.78, ALogP 3.71, HBA 10, HBD 4, PSA 103.44, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(C)C)[C@@H](C)O)C(=O)O)C(=O)O)[C@@H](C)O
InChIKey: BPIKXNNWLMVHFJ-NWASTXIOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 3329.78
Compound (SMILES): O=c1c(-c2ccc3nccnc3c2)c(Nc2cc[nH]n2)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: IGFPDLISVTYAAB-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 500.57, ALogP 5.72, HBA 7, HBD 3, PSA 116.65, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1
InChIKey: CQGMWUWJVBKTRM-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: Inhibition mouse DAGLbeta expressed in HEK293T cell membrane fractions using DAG as substrate preincubated for 30 mins followed by ABP HT01 probe addition measured after 30 mins in presence of probe by gel-based ABPP competition assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 531.54, ALogP 4.98, HBA 7, HBD 0, PSA 89.79, QED 0.47
Compound (SMILES): O=C(Cn1nnc(COc2ccccc2Cl)n1)NNC(=O)Nc1ccc(Cl)cc1
InChIKey: IANVARQQCUXJBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.26, ALogP 2.41, HBA 7, HBD 3, PSA 123.06, QED 0.51
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc([N+](=O)[O-])s1
InChIKey: GFFVEXLWZBLVSZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.29, ALogP 0.25, HBA 8, HBD 3, PSA 167.9, QED 0.52
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4ccc(OC(F)F)cn4)CC3)n[nH]c2N1
InChIKey: ZYDQNACFVJWKPT-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 447.36, ALogP 2.88, HBA 6, HBD 3, PSA 103.37, QED 0.62
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@](C)(O)CC1)c(=O)n2C
InChIKey: FAPBUMXELNHUHE-UWELNFAVSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Assay: The inhibitory activity of compounds against AURKA, AURKB, JAK1, JAK2 and JAK3 was determined in Z′-LYTE® assays run by ThermoFisher Scientific as part of their SelectScreen Biochemical Kinase Profiling Service. The Z′-LYTE biochemical assay format employs a fluorescence-based, coupled-enzyme format and is based on the differential sensitivity of phosphorylated and non-phosphorylated peptides to proteolytic cleavage. The peptide substrate is labeled with two fluorophores one at each end that make up a FRET pair. In the primary reaction, the kinase transfers the gamma-phosphate of ATP to a single tyrosine, serine or threonine residue in a synthetic FRET-peptide. In the secondary reaction, a site-specific protease recognises and cleaves non-phosphorylated FRET-peptides. Phosphorylation of FRET-peptides suppresses cleavage by the Development Reagent. Cleavage disrupts FRET between the donor (i.e., coumarin) and acceptor (i.e., fluorescein) fluorophore on the FRET-peptide, whereas uncleaved, phosphorylated FRET-peptides maintain FRET. A ratiometric method, which calculates the ratio (the Emission Ratio) of donor emission to acceptor emission after excitation of the donor fluorophore at 400 nm, is used to quantitate reaction progress. Both cleaved and uncleaved FRET-peptides contribute to the fluorescence signals and therefore to the Emission Ratio. The extent of phosphorylation of the FRET-peptide can be calculated from the Emission Ratio. The Emission Ratio will remain low if the FRET-peptide is phosphorylated (i.e., no kinase inhibition) and will be high if the FRET-peptide is non-phosphorylated (i.e., kinase inhibition).
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.47, ALogP 2.09, HBA 10, HBD 2, PSA 115.16, QED 0.53
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)[nH]n1
InChIKey: BOVWDSLGXDQDJA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 285.31, ALogP 1.91, HBA 5, HBD 2, PSA 88.71, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: KUSKRNBCFWEDGT-DSCYDBDCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1590.9
Compound (SMILES): N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3cccc(Cl)c3)C(=O)O4)c2c1
InChIKey: PKCYTKJMCPQUGT-SBUREZEXSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.9, ALogP 5.15, HBA 5, HBD 0, PSA 71.15, QED 0.59
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: SJZNNTPPLVTDCU-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.5, ALogP 3.68, HBA 6, HBD 1, PSA 81.49, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1ccc(F)cc1
InChIKey: ZRRZCDIHCHFDRR-KKSFZXQISA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.5, ALogP 3.08, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CC(=O)Oc1c(Cl)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: BZTWBPRITXQJLK-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 3.94, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)cc1O
InChIKey: FLKQBGZANIUZJR-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 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc(O)cc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: HUHHYEFPQAXAFB-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.31, ALogP 3.17, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccc2ccccc2c1O
InChIKey: QTZDJNALMODSAW-ZRDIBKRKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 292.31, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: BBMXUZDQYHSAJB-CBPXPLCBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 684.58, ALogP -0.3, HBA 6, HBD 7, PSA 212.6, QED 0.06
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncccn2)cc1)c1ccccc1F
InChIKey: YSZMJCICKWAAGT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.33, ALogP 2.92, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cn1
InChIKey: OIJYSJZSPNJQBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 439.52, ALogP 3.76, HBA 6, HBD 0, PSA 71.45, QED 0.48
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(F)c3)sc2n1.Cl
InChIKey: CUPGRVNIMYRNBP-UHFFFAOYSA-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 481.52, ALogP 3.73, HBA 6, HBD 3, PSA 83.28, QED 0.48
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3(C#N)CC3)cc21
InChIKey: QBQJUYYWBWJMRC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.52, ALogP 4.13, HBA 5, HBD 2, PSA 90.94, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)ccc1CN
InChIKey: PZZNYPKBAWLPAM-IZEXYCQBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.69, ALogP 4.33, HBA 6, HBD 2, PSA 106.14, QED 0.32
Compound (SMILES): CCCC(=O)/N=c1\c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3
InChIKey: CHUPVYGJLRITLJ-WCWDXBQESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.42, ALogP 3.55, HBA 6, HBD 0, PSA 71.28, QED 0.65
Compound (SMILES): CC(C)CCNC(=O)CSc1nc2ncccc2o1
InChIKey: POXAALBSSISDNO-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.37, ALogP 2.48, HBA 5, HBD 1, PSA 68.02, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)oc3ccccc32)cc1OC
InChIKey: MYLHWEZWWUETMM-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 313.31, ALogP 2.49, HBA 6, HBD 0, PSA 70.67, QED 0.68
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(N)=O)cc1OC
InChIKey: PENFDVUMLLDOTA-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.41, ALogP 2.57, HBA 7, HBD 4, PSA 131.26, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SDXFRAOZSUERSZ-DFWPTFNMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1520.8
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cc(Cl)cc(Cl)c3)no2)cc1
InChIKey: YAFJVJRZWODZSB-IZZDOVSWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.32, ALogP 7.12, HBA 4, HBD 0, PSA 52.33, QED 0.22
Compound (SMILES): O/N=C(/CCCN1CCCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: DXUQNBORIUMGPM-NMWGTECJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.44, ALogP 3.39, HBA 5, HBD 1, PSA 51.96, QED 0.49
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCN(C2CC2)CC1
InChIKey: UTKYDYGEQIBYKQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 354.37, ALogP -0.48, HBA 8, HBD 1, PSA 104.42, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(C)c(COc3ccc(OCC(=O)O)c(F)c3)s2)c1
InChIKey: AFJXEHIRHUBJKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.43, ALogP 4.61, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(I)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BPGJJKMCXBBEBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 663.5, ALogP 4.95, HBA 9, HBD 3, PSA 111.72, QED 0.14
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccccc1
InChIKey: KHSKUDXMSRHVHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 188.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.41, ALogP 1.97, HBA 5, HBD 1, PSA 102.06, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(Nc3c4c(nc5ncnn35)CCC4)cc2)CC1
InChIKey: SGWNWRUFNPMOAD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.44, ALogP 2.11, HBA 7, HBD 1, PSA 61.59, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccncc2)s1
InChIKey: RWTUJQYVLQBWRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.81, ALogP 5.11, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1ccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1C
InChIKey: XACBIDNHFJJMAO-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.45, ALogP 1.6, HBA 6, HBD 4, PSA 121.17, QED 0.43
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccccn2)ccc1F
InChIKey: QAMFWPQHAVTOFD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.39, ALogP 2.51, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C2CCC2)CC1
InChIKey: OBYZXZTZGSQEQS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 364.92, ALogP 5.28, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: NBNNWRUKIZZCNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.4, ALogP 3.81, HBA 8, HBD 2, PSA 106.97, QED 0.56
Compound (SMILES): COc1ccc(N(C)Cc2cc(=O)c(O)co2)cc1
InChIKey: YWBSEKVNARDIKJ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.28, ALogP 1.99, HBA 5, HBD 1, PSA 62.91, QED 0.91
Compound (SMILES): Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1
InChIKey: INGJMHPGMVUEKY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.44, ALogP 4.43, HBA 6, HBD 1, PSA 60.56, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.O=C(O)C(F)(F)F
InChIKey: ABLMURDFYSLYGK-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 342.32, ALogP 3.4, HBA 5, HBD 1, PSA 56.52, QED 0.87
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)Oc2cc(C)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: PDTJNKUJTDMWJD-PKTNWEFCSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and 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 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 746.56, ALogP 6.18, HBA 6, HBD 3, PSA 122.83, QED 0.13
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc(F)cc3)cc12
InChIKey: DECSOBNHXQFDQD-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 44660 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.32, ALogP 2.52, HBA 6, HBD 0, PSA 82.17, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21)C1CCCCC1
InChIKey: YVERFLKIJOIKPE-HXGJMTJLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human cIAP2-BIR3 (244 to 349 residues) expressed in Escherichia coli incubated for 2 hrs after 6 hrs pre-incubation with enzyme by biotinylated AVPI peptide based DELFIA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.67, ALogP 2.05, HBA 7, HBD 3, PSA 133.91, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccnc(NC3CC3)n2)C1
InChIKey: WFJJLBVYQIIGHG-ZDUSSCGKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 440.86, ALogP 4.12, HBA 5, HBD 3, PSA 82.18, QED 0.65
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccc3ncccc3c2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: PXHCVRXRZRCFGY-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.47, ALogP 2.57, HBA 6, HBD 1, PSA 96.77, QED 0.55
Compound (SMILES): Cc1ccccc1N(C)CCN(C)C(=O)CSCc1c(C)noc1C
InChIKey: ZCOBDPFVEWNCAY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 361.51, ALogP 3.43, HBA 5, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1SC1CCCC1
InChIKey: NLZAONPHATZEGO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 349.46, ALogP 4.43, HBA 4, HBD 1, PSA 68.87, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)c2)c1
InChIKey: RCDBAQYMTQQLMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.52, ALogP 4.19, HBA 5, HBD 2, PSA 93.05, QED 0.5
Compound (SMILES): C[C@H]1C[C@@H](N)C2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)C1
InChIKey: YASURKJIUFJZHZ-GXTWGEPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.55, ALogP 3.27, HBA 8, HBD 2, PSA 103.06, QED 0.71
Compound (SMILES): Cc1cc(-n2cccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: HKELVRVKFVSBKX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1NCc1cc(=O)n2nc(-c3ccccc3)nc2[nH]1
InChIKey: KPUUSWOCFJTOHO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to recombinant FABP4 (unknown origin) expressed in Escherichia coli by sypro orange dye-based TdF assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 365.82, ALogP 3.66, HBA 5, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(F)cc1
InChIKey: LMUONPDACJHQEA-RIYZIHGNSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.45, ALogP 5, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3cccc(C(=O)N4CCCCC4)c3)cc2s1
InChIKey: YZHXHJDSIMLGFY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.61, ALogP 3.59, HBA 6, HBD 2, PSA 115.19, QED 0.51
Compound (SMILES): C[C@H](NC(=O)CNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)C(=O)O
InChIKey: LCQJCUMEONFETB-JTQLQIEISA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolic acid as substrate preincubated for 1 hr in presence of NADPH followed by substrate addition by enzyme immunoassay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.36, ALogP 1, HBA 4, HBD 4, PSA 128.36, QED 0.5
Compound (SMILES): COc1ccc2c([nH]c3nc(C)nc(-c4ccnc5ccccc45)c32)c1-c1c(C)noc1C
InChIKey: FOABSIKDDZSLTQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin)
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NCc4ccc(S(=O)(=O)C(F)(F)F)cc4)sc3n2n1
InChIKey: BZRFTUSZTIRPAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 483.5, ALogP 3.37, HBA 8, HBD 2, PSA 119.45, QED 0.46
Compound (SMILES): OCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: FWBXPERNFKQCFO-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 267.29, ALogP 1.49, HBA 6, HBD 2, PSA 83.82, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2ccccn2)o1
InChIKey: ZTCUHOHTUBGESP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.73, ALogP 3.67, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIKey: VHEYXIOPTOLEIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain (826 to 1132 resiudes) expressed in baculovirus expression system using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.59, ALogP 3.61, HBA 8, HBD 2, PSA 102.93, QED 0.49
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2cccc(CO)c2)c(NC(=O)CCc2ccccc2)c1
InChIKey: ZQXXQPSOYQDECN-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 401.46, ALogP 4.52, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(C#N)cc2)c1=O
InChIKey: LOGQKDBAHABNGM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.43, ALogP 2.66, HBA 6, HBD 1, PSA 97.01, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CCC1
InChIKey: IKIGKYBUAHEXDC-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 547.81, ALogP 5.39, HBA 5, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCc5ccc(C#N)cc5)CC4)cc3n2)cc1Cl
InChIKey: FGGWEHALBRVWEB-SZPZYZBQSA-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.05, ALogP 6.06, HBA 7, HBD 2, PSA 83.61, QED 0.3
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: FEWIACLEPXGFDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.29, ALogP 4.16, HBA 5, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: VQWFQBPLTXSGQV-GOSISDBHSA-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 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.47, ALogP 2.79, HBA 5, HBD 3, PSA 111.88, QED 0.24
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCO)c2)nc(C(F)(F)F)c1
InChIKey: MPRQFAGQOIOIFD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 355.32, ALogP 2.07, HBA 5, HBD 3, PSA 97.47, QED 0.74
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(C#N)c(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: IWYRRVBAGZHDOO-QKDODKLFSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 751.11, ALogP 3.84, HBA 8, HBD 4, PSA 179.38, QED 0.13
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1=O
InChIKey: RMYAPIOEGJPQDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 377.43, ALogP 0.74, HBA 6, HBD 2, PSA 120.92, QED 0.68
Compound (SMILES): CC(O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: CUPRGQUHAYKITN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.38, ALogP 5.11, HBA 5, HBD 2, PSA 92.47, QED 0.27
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ncccc2n1C/C(F)=C/CN.Cl
InChIKey: KLWZKAGUIGUVAY-LFMIJCLESA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells 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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.5, ALogP 3.07, HBA 5, HBD 1, PSA 81.22, QED 0.69
Compound (SMILES): CNc1nccc(-c2cnn3ncccc23)n1
InChIKey: AXNJRTBQYGIJON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 226.24, ALogP 1.23, HBA 6, HBD 1, PSA 68, QED 0.71
Compound (SMILES): Cc1cn(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)cn1
InChIKey: FSKOLOAPFPJNEK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.92, ALogP 2.73, HBA 7, HBD 2, PSA 109.46, QED 0.55
Compound (SMILES): O=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCCc2ccccc21
InChIKey: XMYWPQXQUQJAEN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.196 nM (pChEMBL 9.710000038146973)
Descriptors: MW 334.42, ALogP 2.23, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: LPGUWURBXPGIIW-RNTNTDPISA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1748.98
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(N[C@H]5CC[C@H](O)CC5)c4)c3C2)cc1C
InChIKey: RXKIAMVXRIBVOB-KESTWPANSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.56, ALogP 3.53, HBA 8, HBD 2, PSA 96.29, QED 0.61
Compound (SMILES): Cc1cc2c(cc1CCC(=O)O)nc(Nc1ccc(C(C)C)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1
InChIKey: BHJVJIFGPZMTNN-YADARESESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions: 50 mM Tris pH 7.5, 100 mM NaCl, 20 mM MgCl2, 0.05% BSA, 0.01% Brij, 1 μM NADPH, and 250 μM α-KG. The IDH1 R132H enzyme was used in a final concentration of 1.5 nM. Test compounds were used in a concentration range between 0.002 and 10 μM. The final DMSO concentration was 2.4%.The reaction was incubated for 30 minutes, then 40 μL of detection mix (0.75 μg/ml Luciferase, 0.02 U/ml Oxidoreductase, 4 μg/mL FMN, 2 μL/ml decanal/ethanol, 50 mM Tris pH 7.5, 0.5% Glycerin, 0.01% Tween-20, 0.05% BSA) was added. Luminescence was measured on a luminescent reader (10 seconds measuring time, 1 second integration period, 30% sensitivity). The decrease in luminescence is proportional to mIDH1 activity.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.65, ALogP 7.62, HBA 4, HBD 2, PSA 67.15, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccccc3n2CCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: JBLWBECQZRGSGN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 489.58, ALogP 6.02, HBA 4, HBD 1, PSA 75.43, QED 0.27