lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1CC(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: TUYWZWPLKOZUTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 19530 nM (pChEMBL 4.710000038146973)
Descriptors: MW 366.45, ALogP 4.39, HBA 5, HBD 2, PSA 83.81, QED 0.56
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIKey: JMEFZRCKKZCJRA-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.81, ALogP 4.71, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1
InChIKey: LLFDKESQGBJKPL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 3.85 nM (pChEMBL 8.40999984741211)
Descriptors: MW 406.49, ALogP 4.21, HBA 8, HBD 1, PSA 112.79, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: NZHMKOVBAFDGHW-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 458.55, ALogP 3.98, HBA 6, HBD 2, PSA 99.67, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UBFAMEVWEYZMJR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.52, ALogP 3.25, HBA 5, HBD 2, PSA 99.67, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C2=NC3CCCCCC3C(=O)N2)CC1
InChIKey: NWRQEDZMNCLLOS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 5919 nM (pChEMBL 5.230000019073486)
Descriptors: MW 356.47, ALogP 2.25, HBA 5, HBD 1, PSA 57.17, QED 0.88
Compound (SMILES): O=C(c1ccc(-c2noc(=O)[nH]2)cc1)N1CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIKey: DGZQBZFWBSDCRV-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.41, ALogP 1.98, HBA 6, HBD 2, PSA 124.95, QED 0.53
Compound (SMILES): Cl.N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1ccccn1
InChIKey: HXBABVLGGQZUPG-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.47, ALogP 3.95, HBA 5, HBD 4, PSA 112.7, QED 0.27
Compound (SMILES): Cc1ccc2nc([C@H](Cc3ccc(C(N)=O)cc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: BRAFAKVFEYICMM-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 559.63, ALogP 5.53, HBA 6, HBD 1, PSA 110.76, QED 0.25
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of radiolabelled gammaATP by radioisotope filter binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): COc1ncc(-c2cc(OC(F)F)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UYOIRNOXDKRDHY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 508.45, ALogP 4.69, HBA 7, HBD 1, PSA 103.3, QED 0.36
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C(C)C)c2cn[nH]c2c1
InChIKey: UUTJTJNTPAWMTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 377.44, ALogP 3.79, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CCN(CCC3(C#N)CCC3)C2)CC1
InChIKey: WDSLYWQYIJTXKC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 365.57, ALogP 4.79, HBA 3, HBD 0, PSA 30.27, QED 0.75
Compound (SMILES): O=C([S-])N1CCOCC1.[Na+]
InChIKey: LRLNVOVIRKJVQR-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 147.2, ALogP 0.37, HBA 2, HBD 1, PSA 29.54, QED 0.5
Compound (SMILES): C#CCNC1CCc2c(OCCc3cc(NC(=O)c4ccc(F)cc4)ccc3Cl)cccc21
InChIKey: LEOWBCDREDGHDL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 462.95, ALogP 5.56, HBA 3, HBD 2, PSA 50.36, QED 0.43
Compound (SMILES): CO[C@H](C)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1.O=C(O)C(F)(F)F
InChIKey: FRUFEOLKSFFUBJ-PFEQFJNWSA-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 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 511.52, ALogP 3.4, HBA 7, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(C4CCCC4)c3cc12
InChIKey: DJCSLXVHDVWJMJ-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta 5i subunit using Suc-LLVY-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 120 mins by fluorescence based assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.4, ALogP 4.58, HBA 7, HBD 0, PSA 86.45, QED 0.48
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: AFCLJUXYULJJII-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 547.03, ALogP 5.51, HBA 6, HBD 1, PSA 78.67, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: GVTLTEQOMHHSHA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 475.47, ALogP 5.04, HBA 5, HBD 2, PSA 85.83, QED 0.41
Compound (SMILES): Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: HCWHGGXVSLNDJC-DGHXPGOUSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.5, ALogP 0.08, HBA 12, HBD 3, PSA 181.36, QED 0.44
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4nn(C)cc4F)c(C(N)=O)cnc3cc2F)cn1
InChIKey: LQBPKSZZZCDYEW-LBPRGKRZSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.47, ALogP 3.73, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): O=C(CCNCCN1CCCCC1=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: MIZVKOJMVQPDCI-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.65, ALogP 3, HBA 8, HBD 3, PSA 99.25, QED 0.43
Compound (SMILES): CN1c2cc(-c3ccccc3)ccc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIKey: MKDAGXKNDMUOJF-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to 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 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 368.46, ALogP 2.41, HBA 4, HBD 0, PSA 67.65, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2
InChIKey: DNBJXTARNBKGSJ-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 744.67, ALogP 6.07, HBA 13, HBD 0, PSA 233.03, QED 0.13
Compound (SMILES): Cn1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: PBJROYRVQJYBRL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.58, ALogP 3.51, HBA 6, HBD 1, PSA 97.71, QED 0.75
Compound (SMILES): COc1ncc(-c2c(CO)n(Cc3ccc(F)cc3F)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: HZQRMDRPLFEVHZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.38, ALogP 4.82, HBA 6, HBD 1, PSA 69.4, QED 0.41
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)oc3ccc(C#N)cc32)c1
InChIKey: LHVJWHVHFUAABZ-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 308.29, ALogP 2.36, HBA 6, HBD 0, PSA 85.23, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: GFHBXUGADYLKOU-BLYFTRARSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2747.19
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NMYRSALJYUDVSV-YQHIUKHBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 2902.5
Compound (SMILES): CCc1c(C)n(CCN(C)C)c2c(C#N)cnn2c1=O
InChIKey: RLGIHCMKXZCXMN-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 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 273.34, ALogP 0.8, HBA 6, HBD 0, PSA 66.33, QED 0.83
Compound (SMILES): CCNC(=O)N1[C@@H]2CC[C@@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIKey: LUQKXAUEQLCNBP-ZIAGYGMSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 356.43, ALogP 1.34, HBA 7, HBD 2, PSA 91.21, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCC23CC(F)(F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WPCXWPDCWWQOEU-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.35, ALogP 1.53, HBA 6, HBD 1, PSA 88.29, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c[nH]c4ncnc(N)c34)cc2)no1
InChIKey: SKMPZJCYMMCESN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.44, ALogP 4.14, HBA 6, HBD 4, PSA 134.75, QED 0.41
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)C(=O)O
InChIKey: FTZBRSHEIFZUGG-FMIVXFBMSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 206.2, ALogP 1.13, HBA 4, HBD 2, PSA 78.76, QED 0.44
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=Cc1ccco1
InChIKey: CBYUHHGMVIHGFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.12, ALogP 3.53, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl
InChIKey: AZPDJGLJPDRCDQ-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced TNFalpha production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.29, ALogP 6.27, HBA 2, HBD 3, PSA 73.57, QED 0.32
Compound (SMILES): C(=N/c1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2ccccc2)cc1
InChIKey: CGLCEYKATBCYGF-MTDXEUNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 392.5, ALogP 6.44, HBA 3, HBD 0, PSA 34.48, QED 0.37
Compound (SMILES): C[C@H](NC(=O)N(CC1CCCCC1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VJKQTAOCLDDBAU-BVACTXHFSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.03, ALogP 1.33, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2c(F)cnc3cc(C(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: AHRYWVPZWJXHLW-OCCSQVGLSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 512.46, ALogP 4.43, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4nc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: VBYSHDKIGCBESN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.53, ALogP 3.51, HBA 8, HBD 1, PSA 94.98, QED 0.52
Compound (SMILES): O=C(NCCc1ccncc1)c1ccc(-c2ccccc2)cn1
InChIKey: XJWNNTYKYDNRJE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 303.37, ALogP 3.12, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): C[C@H](CCC(=O)N1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HQEOOEBPIAQBCV-OHPSOFBHSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.7, ALogP 6.36, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): COc1ccc(F)c(F)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: BPNCWGAIPBSFMQ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.46, ALogP 5.42, HBA 5, HBD 1, PSA 74.59, QED 0.46
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(OC)c1
InChIKey: FOQWJOQJVCTWRN-DHZHZOJOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 59230 nM (pChEMBL 4.230000019073486)
Descriptors: MW 468.55, ALogP 4.36, HBA 7, HBD 1, PSA 88.54, QED 0.5
Compound (SMILES): O=C(Nc1nc2cc(-c3cccnc3)ccn2n1)c1cccc(Cl)c1
InChIKey: KMASFCMZJXLZAX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.78, ALogP 3.7, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): CCCCC1(C)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-]
InChIKey: ZRKRCEMVTMSSSU-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 265.27, ALogP 0.49, HBA 4, HBD 0, PSA 95.28, QED 0.34
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4cc(Cl)ccc4Cl)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: BZSGUNYRXOPDLY-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 = 10 nM (pChEMBL 8)
Descriptors: MW 592.57, ALogP 5.66, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: OACGSVHLTRIBPK-OQLLNIDSSA-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 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 367.36, ALogP 1.88, HBA 5, HBD 2, PSA 108.71, QED 0.64
Compound (SMILES): COc1cc(Br)cc(C)c1Nc1nc2cccc(N(c3cccc(S(C)(=O)=O)c3)C(C)C)c2n1C
InChIKey: QHUMDRRTKMXWSN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 557.51, ALogP 6.35, HBA 7, HBD 1, PSA 76.46, QED 0.29
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1
InChIKey: ICEFEDHDHNRVNT-GIJQJNRQSA-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 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 303.75, ALogP 2.57, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): COc1ccc(CSc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: QKJMNAVDYGJJDQ-XWXWGSFUSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 498.54, ALogP -0.45, HBA 13, HBD 4, PSA 197.93, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCC(C(=O)N3CCCCC3)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KWUUJMOPMCRIHT-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 505.5, ALogP 2.31, HBA 7, HBD 1, PSA 108.6, QED 0.59
Compound (SMILES): CNc1cc(N)nc(-c2cccc(C)c2C)c1
InChIKey: FAXYHKSXLZWVLG-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 9077 nM (pChEMBL 5.039999961853027)
Descriptors: MW 227.31, ALogP 2.99, HBA 3, HBD 2, PSA 50.94, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LGJGSFVQUSTESB-ZBYSNVEMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5107 nM (pChEMBL 5.289999961853027)
Descriptors: MW 2920.49
Compound (SMILES): CCN(c1ccc(-c2c(C)oc(C)c2C(=O)O)cc1NC(=O)Nc1ccccc1F)C1CCCCC1
InChIKey: KTLUWDWNNJYVAP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 493.58, ALogP 7.2, HBA 4, HBD 3, PSA 94.81, QED 0.32
Compound (SMILES): Nc1ncc(-c2cccc(N3CCNCC3)c2)nc1C(=O)Nc1ccncc1
InChIKey: WPRPIXQUMYDVHQ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 375.44, ALogP 1.78, HBA 7, HBD 3, PSA 109.06, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(-c3ccccc3)cc2C(N)=O)c1
InChIKey: KEKSOXFRLZRFAF-FCHUYYIVSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 415.54, ALogP 4.58, HBA 5, HBD 4, PSA 106.06, QED 0.47
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(Cl)c2)O1
InChIKey: MOUUZZGJRFRCPW-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.83, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNC(=O)/C=C/CN(C)C)cc2OC)nc2[nH]ccc12
InChIKey: SWISCBWKKLIOIC-JXMROGBWSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 528.62, ALogP 3.55, HBA 8, HBD 5, PSA 136.3, QED 0.19
Compound (SMILES): Cc1cc(C)c(CN[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZWORMVYVKYYCBU-GKRYNVPLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 603.72, ALogP 3.57, HBA 8, HBD 4, PSA 142.12, QED 0.22
Compound (SMILES): CCNC(=O)c1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl.Cl.Cl
InChIKey: QTRFAALJTXOTSF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.51, ALogP 1.58, HBA 8, HBD 2, PSA 119.97, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCC(N)=O)cc3OC(C)C)cc2OCC(C)C)cc1OCC(C)C
InChIKey: BCCQTEQCTPPZMW-JEWOZGQDSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction by fluorescence anisotropy
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 3006.33
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MXEFHXQQJVZIHV-LJQANCHMSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 495.58, ALogP 4.17, HBA 7, HBD 3, PSA 119.83, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: SIKZOJIFMBUYSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/untagged Cyclin A2 (174 to 432 residues) using GST-tagged pRB as substrate preincubated overnight followed by 8 hr dialysis and subsequent substrate addition and measured after 15 mins by ADP-glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.52, ALogP 3.85, HBA 7, HBD 2, PSA 109.86, QED 0.6
Compound (SMILES): COc1cnc(-c2ccc[nH]2)nc1NC(C)C
InChIKey: PBGJCNGGNBYIJN-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 232.29, ALogP 2.3, HBA 4, HBD 2, PSA 62.83, QED 0.85
Compound (SMILES): CC(=O)c1ccc(-c2cnc3sc(NCCN4CCOCC4)nn23)s1
InChIKey: QOBUESRRFXVMRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.5, ALogP 2.47, HBA 9, HBD 1, PSA 71.76, QED 0.67
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(N)(=O)=O)cc21
InChIKey: LXCJCQPGPORJIK-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 407.5, ALogP 2.99, HBA 5, HBD 2, PSA 98.21, QED 0.53
Compound (SMILES): Cc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: VMKIEYANYDWYSU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 429.48, ALogP 2.88, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): COc1ccc2ccc(OCC(=O)NS(=O)(=O)c3ccc(N)cc3OC)cc2c1
InChIKey: JLIDTTQDLTURSD-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Activation of recombinant EPAC1 (149 to 881 residues) (unknown origin) assessed as stimulation of dissociation of fluorescent MANT-GDP from recombinant Rap1b in presence of excess nonfluorescent nucleotides by fluorescence based in-vitro GEF assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.46, ALogP 2.32, HBA 7, HBD 2, PSA 116.95, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2cccc(F)c2Cl)ccc1OCC1CCOCC1
InChIKey: SMXGKVFFZOTUDM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 456.92, ALogP 3.11, HBA 5, HBD 2, PSA 107.72, QED 0.67
Compound (SMILES): CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: VJOUFBNGJJGZAT-RGEXLXHISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2260.1 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.81, ALogP 1.78, HBA 5, HBD 2, PSA 104.86, QED 0.81
Compound (SMILES): Cl.NCc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: KCMOQQVRPVPIKB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.37, ALogP 2.52, HBA 6, HBD 2, PSA 95.64, QED 0.61
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN(C)C)cccc12
InChIKey: XSQUDFUJOZSYMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.46, ALogP 2.78, HBA 5, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(-c4ccc(C5(C#N)CCOCC5)cc4)cnc3N)cc21
InChIKey: GIKOKJKLTRUYHB-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 < 10 nM (pChEMBL 8)
Descriptors: MW 453.55, ALogP 3.99, HBA 6, HBD 2, PSA 113.92, QED 0.62
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cnn(C)c4C)ccc3s1)CCNC2
InChIKey: JOTWLGGEWBPFOG-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 510.69, ALogP 3.94, HBA 9, HBD 3, PSA 93.1, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O)[C@@H](C)O
InChIKey: UCYUXAMUBCQHNZ-AMAUGWBZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 4113.85
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCNC4=O)c2)cc1
InChIKey: JUSRIKNFDVCUMP-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 < 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 3.46, HBA 5, HBD 2, PSA 105.39, QED 0.6
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc2[nH]ccc12
InChIKey: RNTHIFILWIXOMD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 490.5, ALogP 4.17, HBA 7, HBD 3, PSA 112.24, QED 0.35
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N([C@@H](CO)c3cccc(Cl)c3)C4)n2)cn1
InChIKey: BPOZAQHOAURPCX-QFIPXVFZSA-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 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.93, ALogP 3.96, HBA 7, HBD 2, PSA 96.17, QED 0.45
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-n2cc(F)cn2)c1
InChIKey: BUWCYMMYTIFAKZ-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): CC(=O)N1CCC(O)(c2cc(C)c3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIKey: RKKVLFGKAXZXCK-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.54, ALogP 5.27, HBA 5, HBD 2, PSA 78.35, QED 0.53
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C(=O)NCc2c(F)cccc2F)no1
InChIKey: VRKSNIFGEDGVSP-VVMVZBAXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome subunit beta-5i using Ac-ANW-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 567.59, ALogP 2.93, HBA 6, HBD 3, PSA 133.64, QED 0.35
Compound (SMILES): CCOc1ccc(-c2ccc3sc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)nc3c2)cn1
InChIKey: JFZZUKZUYIICGP-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 537.71, ALogP 4.7, HBA 9, HBD 3, PSA 97.4, QED 0.24