lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1
InChIKey: KDVGNMZWBQXLHL-UHFFFAOYSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.46, ALogP 3.26, HBA 8, HBD 1, PSA 99.75, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1CCC(C)(C)[C@H]2C[C@@H](O)C3=C[C@@H](CCC(=O)[C@@]21C)[C@H](C)C3=O
InChIKey: WTOYVIVJWKUKIQ-WJBAYVJOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of RIPK3 in human HT-29 cells assessed as reduction in TSZ-induced necroptosis by Cell Titer Glo assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.49, ALogP 3.24, HBA 5, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C2CCNCC2)cc2c1cnn2C(C)C
InChIKey: QKZXBIXAKYLFRD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.6, ALogP 3.96, HBA 5, HBD 3, PSA 91.81, QED 0.51
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NCCc3ccccc3)c3cc(Br)ccc32)C1
InChIKey: QAXDYQOOCFBWTN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 509.4, ALogP 2.89, HBA 4, HBD 2, PSA 83.44, QED 0.46
Compound (SMILES): Oc1cccc(-c2nccc([C@@]34CCOC[C@@H]3C4)n2)c1
InChIKey: AEIPQWQRUBJPGJ-BLLLJJGKSA-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 268.32, ALogP 2.53, HBA 4, HBD 1, PSA 55.24, QED 0.91
Compound (SMILES): COc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: YLKRJZMQGDSHIU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.54, ALogP 3.97, HBA 7, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): O=P(O)(Cc1cc2c(O)c(c1)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S(=O)(=O)c1cc(CP(=O)(O)c3ccccc3)cc(c1O)S2(=O)=O)c1ccccc1
InChIKey: JNCPSODLWJEFQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of recombinant human N-terminal GST-tagged MEG2 catalytic domain (285 to 593 residues) expressed in Escherichia coli using p-nitrophenol as substrate preincubated with substrate for 5 mins followed by enzyme addition
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1241.07
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(Cl)c(F)c1
InChIKey: YETRTVIDJKZDBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 452.92, ALogP 4.68, HBA 5, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): N#Cc1ncn2c(=O)c3c([nH]c12)CCCC3
InChIKey: SUWNMNSXNZSEHQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 214.23, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.7
Compound (SMILES): O=C(NCc1ccccn1)c1coc(C2CN(CCc3nc4c(F)cccc4[nH]3)C2)n1
InChIKey: JYMBVWAPSNYLHL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 420.45, ALogP 2.66, HBA 6, HBD 2, PSA 99.94, QED 0.48
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: PVTGCPNFDHKZPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by ELISA
Measurement: IC50 = 11.33 nM (pChEMBL 7.949999809265137)
Descriptors: MW 568.72
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1
InChIKey: RJISAQNGYRJSPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 480.36, ALogP 7.27, HBA 5, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): COc1cc2c(cc1OCCCN1Cc3ccccc3C1)N=C(N)C21CCCC1
InChIKey: FNUGLLHUCXZYAU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by scintillation proximity Assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 4.29, HBA 5, HBD 1, PSA 60.08, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1ccc(Oc2ccccc2)cc1
InChIKey: QBIUISHIKOQSHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 627.75, ALogP 7.21, HBA 9, HBD 3, PSA 103.88, QED 0.12
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)C1
InChIKey: MKRLZXYXUMOECQ-MRXNPFEDSA-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 348.37, ALogP 1.75, HBA 6, HBD 2, PSA 106.93, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2Cc3cc(C(F)(F)F)cnc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BOZPGHNLUFMXNW-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.36, ALogP 2.09, HBA 7, HBD 1, PSA 101.18, QED 0.53
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: VVRRRDFLUSHHDP-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.44, ALogP 4.66, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): COc1cc(C)c(Cl)cc1-c1cn2ccc(N3CCNCC3)cc2n1.Cl.Cl
InChIKey: GERUJZWZAFLFAU-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 356.86, ALogP 3.38, HBA 5, HBD 1, PSA 41.8, QED 0.78
Compound (SMILES): CCC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccccc3)nc21
InChIKey: COYQGCSNMKDLKW-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 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.43, ALogP 5.18, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): Cc1cc(OC2COC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: TWDKMDFZCVCNFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 305.36, ALogP 2.18, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCNC3)cc21
InChIKey: VPIWQJULICWZHJ-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 440.55, ALogP 3.43, HBA 5, HBD 3, PSA 79.18, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)NC(c1ccccc1)CN=C2NC1CCN(C(C)C)CC1
InChIKey: XAEMTLINCDZKPF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 2091 nM (pChEMBL 5.679999828338623)
Descriptors: MW 519.73, ALogP 4.94, HBA 7, HBD 2, PSA 61.36, QED 0.46
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnc(N5CCOCC5)nc4)cc3s1)CCNC2
InChIKey: IEKOGVNMNKJLMM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.75, ALogP 3.53, HBA 11, HBD 3, PSA 113.53, QED 0.24
Compound (SMILES): O=C(O)c1ccc(-c2cn(-c3cccnc3)nn2)cc1
InChIKey: CALAFEGXXZJBTB-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS1 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.26, ALogP 2.03, HBA 5, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCc2cn(C/C(F)=C/CN)nn2)cc1.Cl
InChIKey: JDEAGHMESKXNSD-OZLKFZLXSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.42, ALogP 0.92, HBA 7, HBD 1, PSA 103.34, QED 0.74
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: PNXMAAQASLZFJZ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.47, ALogP 2.71, HBA 6, HBD 2, PSA 104.08, QED 0.46
Compound (SMILES): CCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFXHIJXBEYHCQC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 532.73, ALogP 7.84, HBA 3, HBD 0, PSA 32.78, QED 0.18
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4cnn(C5CCOCC5)c4)c3C2)cc1C
InChIKey: PXXROAKAMMYVFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 hrs by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.49, ALogP 2.97, HBA 8, HBD 0, PSA 78.19, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(Sc1c[nH]c3ccccc13)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: VXLANVPVYNCXRI-OUCADQQQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.53, ALogP 0.91, HBA 11, HBD 4, PSA 184.26, QED 0.31
Compound (SMILES): CNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: GAFUIJBSVADHDW-IBGZPJMESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV-HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.56, ALogP 2.89, HBA 5, HBD 5, PSA 111.72, QED 0.28
Compound (SMILES): CCC(C)(CN)c1cccc(-c2ccnc3[nH]nc(C(F)(F)F)c23)c1
InChIKey: FVLINCCRNSKXDY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 348.37, ALogP 4.27, HBA 3, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)OCCNC4=O)n2)ccc1S(=O)(=O)NC1CC1
InChIKey: NIFOUBQQOJWBBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.54, ALogP 2.26, HBA 7, HBD 3, PSA 136.3, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccoc2)C2=C(CCCC2=O)N1
InChIKey: XJCVHKVENWVXJU-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 362.43, ALogP 4.19, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): C[C@@](C[C@H]1CN(c2ccc(Br)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIKey: FWVQOSCCQXOVGR-SMDDNHRTSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 421.27, ALogP 1.47, HBA 6, HBD 2, PSA 113.01, QED 0.55
Compound (SMILES): COc1ccccc1CN1CCN(c2ccc(C#N)cc2NC(=O)c2cccnc2OC)CC1
InChIKey: FCHNHBDROJNRKM-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.53, ALogP 3.54, HBA 7, HBD 1, PSA 90.72, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)CC(C)(C)O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: LMXASHIFDDUOHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 584.54, ALogP 3.75, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccccc2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: UIKFNLVBACLPBU-CMCLPRMSSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 668.64
Compound (SMILES): CC(=O)c1c(O)c2c(=O)oc3cc(C)ccc3c2oc1=O
InChIKey: MNBYEOSWJDBDRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.24, ALogP 2.12, HBA 6, HBD 1, PSA 97.72, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccnnc1)CCO2
InChIKey: VRJUGKMDNZQUIA-ZYSHUDEJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 538.53, ALogP 4.05, HBA 8, HBD 1, PSA 110.2, QED 0.48
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP4
Assay: Inhibition of MARK4 in mouse cortical neurons assessed as inhibition of okadaic acid-induced tau phosphorylation at S262 residue preincubated for 15 mins followed okadaic acid challenge for 1.5 hrs by immunostaining method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): COc1cc2oc(-c3ccc(NCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: CCGIYZLQUZJLKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 614.14, ALogP 7.87, HBA 8, HBD 2, PSA 94.85, QED 0.15
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OC(=O)c1ccc(F)cc1)C[C@H]3N(C)CC2.Cl
InChIKey: VCMDDWGXJRILRW-ZMBIFBSDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.45, ALogP 4.81, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: KEAAJOZJHQUQTC-HNQUOIGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.96, ALogP 4.17, HBA 7, HBD 1, PSA 79.82, QED 0.53
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCNC(=O)c3ccccc3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: KKFVUFODVRKLFW-DFQHHHAXSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to recombinant Influenza A virus (A/California/04/2009 (H1N1)) hemagglutinin by SPR assay
Measurement: Kd = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 618.9, ALogP 7.26, HBA 4, HBD 4, PSA 98.66, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)ccc1C(=O)O
InChIKey: QXXGGAIFDZXARX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.39, ALogP 4.21, HBA 6, HBD 2, PSA 118.45, QED 0.51
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(C)c1ccc(-c2cncc(Cl)c2)cc1
InChIKey: VNHSMTWXGHWKLW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 422.91, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.53
Compound (SMILES): CCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: APLCFYLWDYYSQU-FJRMSSKVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 921.25, ALogP 11.8, HBA 8, HBD 2, PSA 124.6, QED 0.08
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cccc(NC(=O)CCCCCCCN=C=S)c3)nc2n1C1CCCC1
InChIKey: YFJULKCXZDASLJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.73, ALogP 6.37, HBA 8, HBD 2, PSA 104.51, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)c(Cl)c2=O)cc1
InChIKey: SVMFTMPXDRVROF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 382.87, ALogP 1.91, HBA 6, HBD 1, PSA 98.29, QED 0.87
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN3CCN(C)CC3)c3ccc(Cl)cc3n2)cc1
InChIKey: CWCIMNBVAIVTPS-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 452, ALogP 4.51, HBA 6, HBD 1, PSA 53.52, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CCO)c2c1
InChIKey: CRKKDGIUAHSKNM-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 7.301000118255615)
Descriptors: MW 423.49, ALogP 1.96, HBA 6, HBD 3, PSA 118.44, QED 0.44
Compound (SMILES): CC(C)NS(=O)(=O)c1ccccc1C(=O)N1N=C(c2ccccc2)CC1=O
InChIKey: RAXNKYKXORWLNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.45, ALogP 2.15, HBA 5, HBD 1, PSA 95.91, QED 0.8
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCNCC3)cc2O1
InChIKey: CVBSKLHFJPFWIK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.46, ALogP 2.1, HBA 7, HBD 2, PSA 83.79, QED 0.71
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(C)(C)C)c1
InChIKey: RFDMZDKRTPKABF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 611.79, ALogP 5.98, HBA 7, HBD 2, PSA 91.79, QED 0.19
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2
InChIKey: SPXMDROPFGIADY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 5083 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.45, ALogP 3.25, HBA 6, HBD 1, PSA 88.33, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)cc1N(C)C
InChIKey: UEFBBCOGJHNNJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 40.19 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.54, ALogP 3.69, HBA 9, HBD 3, PSA 126.94, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc1OC
InChIKey: JPFXIWMEAXKMHI-DEDYPNTBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of avian influenza A virus neuraminidase using fluorescent substrate preincubated for 10 mins followed by substrate addition and incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.43, ALogP -0.01, HBA 7, HBD 2, PSA 101.49, QED 0.29
Compound (SMILES): Fc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2)cc1
InChIKey: IYMBLKPQUAAAKK-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.52, ALogP 4.36, HBA 5, HBD 2, PSA 62.31, QED 0.59
Compound (SMILES): COc1ccc(C(c2ccc3cccnc3c2O)N2CCOCC2)cn1
InChIKey: HSBWKQNIUAMKKU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.41, ALogP 2.77, HBA 6, HBD 1, PSA 67.71, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: USHDDDDINRNREF-DPZBCOQUSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 556.58, ALogP 4.94, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): CO[C@H](C(=O)Nc1ccc(N2CC[C@@H](Nc3cccnn3)C2)nn1)c1cccc(OC(F)F)c1
InChIKey: XDPRJLVJLXPHBD-QRWLVFNGSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.47, ALogP 2.89, HBA 9, HBD 2, PSA 114.39, QED 0.49
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3C3CC3)sc2n1
InChIKey: CNJLSROOTUUONM-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 6.698999881744385)
Descriptors: MW 435.6, ALogP 3.45, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2cc(Cl)ccc12
InChIKey: UOVZRIQGZBOVOA-MDWZMJQESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 412.94, ALogP 5.74, HBA 4, HBD 1, PSA 41.05, QED 0.46
Compound (SMILES): CC1CN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CCN1
InChIKey: ODMHNYJDEWIBIX-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 443.9, ALogP 1.85, HBA 8, HBD 3, PSA 131.31, QED 0.55
Compound (SMILES): Fc1ccc2c(c1)nnn2Cc1ccc(-c2ccc(Cl)cc2F)nc1
InChIKey: VZDYQXIDEDTYEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 356.76, ALogP 4.47, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccc(F)cc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ABSOYZISXUTHPO-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 475.51, ALogP 2.98, HBA 8, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: GUFLBHQYLPWCHR-INIZCTEOSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.47, ALogP 5.2, HBA 5, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): O=[N+]([O-])c1c(Cl)ncnc1N1CCCCC1CO
InChIKey: IYGXLQZHNKWSID-UHFFFAOYSA-N
Target: Cullin-4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13619
Assay: Inhibition of GST-tagged CUL4A/Rbxl ubiquitin ligase activity (unknown origin) assessed as reduction in reconstituted DDB1 ubiquitination in presence of ubiquitin, El, E2 and DDB1 incubated for 1 hr by Western blotting analysis
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 272.69, ALogP 1.39, HBA 6, HBD 1, PSA 92.39, QED 0.51
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)c1
InChIKey: GGQYNQXLESISPT-GZTJUZNOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.47, ALogP 3.78, HBA 5, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1N1CCC(O)CC1
InChIKey: LWVSEKANUQUMCI-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 407.52, ALogP 2.95, HBA 6, HBD 2, PSA 76.87, QED 0.7
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)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: UOVBVCQDLKTXKX-FYFHZMENSA-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 1618.84
Compound (SMILES): COCCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: GZEUBMVLVVWIJJ-HXUWFJFHSA-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 523.01, ALogP 2.57, HBA 8, HBD 2, PSA 123.93, QED 0.31
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCOC)c2cn[nH]c2c1
InChIKey: VDXJXBMLJAUGIA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.44, ALogP 3.03, HBA 5, HBD 3, PSA 104.31, QED 0.57
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: WEKYZMZHCGOHMF-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.62, ALogP 2.41, HBA 9, HBD 2, PSA 108.5, QED 0.39
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(C(=O)NCCN(C)C)c4)ccc3s1)CCNC2
InChIKey: ANPPMABMOLVYGU-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 606.82, ALogP 4.19, HBA 9, HBD 4, PSA 107.62, QED 0.17
Compound (SMILES): Cc1ccc(C)n1-c1ccccc1S(=O)(=O)O
InChIKey: FVVHYYCEZPRIKW-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 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 251.31, ALogP 2.34, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCOC(=O)C(C)(C)C)cc3)n(C)c2c1
InChIKey: MJFDECOSSIGTSN-GOSISDBHSA-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 = 1804 nM (pChEMBL 5.739999771118164)
Descriptors: MW 577.1, ALogP 4.54, HBA 8, HBD 1, PSA 120.77, QED 0.29
Compound (SMILES): NC(=S)c1cccc(-c2cc(C(F)(F)F)cc3c2ccn3CC(F)(F)F)c1
InChIKey: YOONUCFYTLNIGM-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 4.699999809265137)
Descriptors: MW 402.36, ALogP 5.52, HBA 2, HBD 1, PSA 30.95, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4c[nH]c(C)n4)cc32)CC1
InChIKey: IRHUOYGQOYRQMS-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 550.75, ALogP 4.96, HBA 6, HBD 3, PSA 109.04, QED 0.25
Compound (SMILES): COc1cc(N2CCN(C3COC3)CC2)ccc1Nc1nc(O[C@H]2CCOC(C)(C)C2)c2cc[nH]c2n1
InChIKey: KMCUEAMBSQYCFS-FQEVSTJZSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tagged TTk expressed in baculovirus expression system measured after 1 hr by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.62, ALogP 3.57, HBA 9, HBD 2, PSA 97, QED 0.5
Compound (SMILES): CC(=O)NCc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: WUVRAMLGTYQHNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 391.49, ALogP 2.82, HBA 5, HBD 2, PSA 101.3, QED 0.79
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: RXFWLOQWFKKATH-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.51, ALogP 2.84, HBA 8, HBD 1, PSA 101.18, QED 0.46
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cnc(N6CCN(S(=O)(=O)C7CC7)CC6)nc5)CC4)cc3n2)cc1Cl
InChIKey: YZQCXJWCPAZKRP-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 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 639.18, ALogP 3.4, HBA 11, HBD 0, PSA 108.64, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHWFUGNOMLRBLF-FLJNZOMCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 852.09, ALogP 3.6, HBA 10, HBD 6, PSA 192.68, QED 0.09
Compound (SMILES): c1cncc(-c2cc(N3CCC(CN4CCOCC4)CC3)nc(-c3ccncc3)n2)c1
InChIKey: POHPRNJDTUSRTJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.53, ALogP 3.15, HBA 7, HBD 0, PSA 67.27, QED 0.63
Compound (SMILES): CN1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1=O
InChIKey: OCRXWSOQYLSWTR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.53, ALogP 2.68, HBA 8, HBD 0, PSA 79.1, QED 0.51
Compound (SMILES): O=C(Nc1cc2cccnc2cc1N1CCCCC1)c1cnn2cccnc12
InChIKey: DNDFTQFYHYKBHO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant IRAK4 (unknown origin) using KKARFSRFAGSSPSQSSMVAR as substrate in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.43, ALogP 3.52, HBA 6, HBD 1, PSA 75.42, QED 0.6
Compound (SMILES): CCOc1cc(F)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: FWYWUTXQUHPTTP-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.35, ALogP 1.99, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Cn1cc(-c2ccccc2)n2cncc2c1=O
InChIKey: LMDWJTSIHOGVFU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 7208 nM (pChEMBL 5.139999866485596)
Descriptors: MW 225.25, ALogP 1.7, HBA 4, HBD 0, PSA 39.3, QED 0.63