lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(C)c2c(c1C)C(=O)N(CN1CCN(c3ccccc3OCC)CC1)C2=O
InChIKey: XHIGZZTXFXABLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 438.57, ALogP 3.68, HBA 6, HBD 0, PSA 58.02, QED 0.59
Compound (SMILES): OC(CC1c2cc(Cl)ccc2-c2cncn21)C1CCCCC1
InChIKey: HQWXVMXYJOSZSP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 316.83, ALogP 4.44, HBA 3, HBD 1, PSA 38.05, QED 0.91
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1C(=O)O
InChIKey: YHNQWDMZRVJOSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 605.59, ALogP 7.12, HBA 6, HBD 1, PSA 86.35, QED 0.17
Compound (SMILES): COc1cc(CCNC(C)=O)ccc1F
InChIKey: XLUYDQMVBMEQGX-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 211.24, ALogP 1.51, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): NCCc1nc2ccccc2o1
InChIKey: JZCFAEORPFKPGL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 162.19, ALogP 1.33, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CN2CC(c3ccc(Cl)cc3)OC2=O)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: SLBOSHNXIQWZPY-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 541.41, ALogP 6.85, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(Cl)cc2)CC1
InChIKey: XBCYFUCWFJDYFA-ARJAWSKDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 11745.1 nM (pChEMBL 4.929999828338623)
Descriptors: MW 259.78, ALogP 3.7, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCc1nc(C)c(Cc2nc(C(C)(C)C)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: NFWXOLWPQYHMBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as receptor transactivation after 24 hrs by TK-PPRE-Luc expressing cells based luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 554.65, ALogP 5.22, HBA 9, HBD 1, PSA 132.7, QED 0.26
Compound (SMILES): NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(CCO)c2c1
InChIKey: CIMSFIOQZTXZEP-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.44, ALogP 2.39, HBA 4, HBD 3, PSA 77.2, QED 0.63
Compound (SMILES): O=C(O)CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: BHHDOKVEJNGVDJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 2.97, HBA 4, HBD 1, PSA 70.08, QED 0.8
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: CSGXUMJCTCEVTD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.94, ALogP 6.22, HBA 5, HBD 2, PSA 83.47, QED 0.23
Compound (SMILES): N=C(CCl)NCC#CC(=O)NCc1cccc(-c2ccccc2)c1
InChIKey: TVWVXTPUYKCYDY-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of recombinant human GST-tagged PAD4 expressed in Escherichia coli BL21-DE3 pLysS assessed as reduction in reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 339.83, ALogP 2.78, HBA 2, HBD 3, PSA 64.98, QED 0.34
Compound (SMILES): O=C(c1nnc2ccc(C(F)(F)F)cn12)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: SIXOKTAQWQVJHY-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 468.4, ALogP 5.03, HBA 4, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
InChIKey: VYJPVPHNGWEIBT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in human T-REx-293 cells assessed as reduction in lanthanum-activated TRPC5-mediated currents by whole-cell patch clamp method
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 475.33, ALogP 3.43, HBA 8, HBD 1, PSA 91.28, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ODVRCXZXRFHFCN-LQXRHHPGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins by Gq protein activation based BRET assay
Measurement: EC50 = 11.78 nM (pChEMBL 7.929999828338623)
Descriptors: MW 2124.53
Compound (SMILES): N#Cc1ccc2cc3c(=O)n(-c4ccc(F)cc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIKey: BWIRLXQFWRPYSR-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.39, ALogP 3.36, HBA 7, HBD 1, PSA 100.91, QED 0.44
Compound (SMILES): CC(C)(C)Nc1nc(-c2ccncc2C(F)(F)F)nc2cnccc12
InChIKey: OSKLRIJWIBDPGW-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 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 347.34, ALogP 4.32, HBA 5, HBD 1, PSA 63.59, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: OEYBLEVYJIVIAN-ZUIUIOLFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins in presence of 10% FBS by pathhunter assay
Measurement: EC50 = 18.93 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1322.66
Compound (SMILES): C[C@H]1/C=C/CC(=O)OCCCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1
InChIKey: LMTWFQRJHULJCY-SWVLEHOXSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.57, ALogP 3.97, HBA 4, HBD 3, PSA 100.29, QED 0.4
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2C(=O)N(Cc3ccccc3)C(=O)C2C1
InChIKey: LYGWPFCEKCAXRN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 expressed in Escherichia coli incubated for 15 to 40 mins by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.53, ALogP 2.91, HBA 5, HBD 1, PSA 103.44, QED 0.42
Compound (SMILES): COc1ccc2c(c1)[C@@H](O)[C@@]1(CCN(C(=O)CCc3cc4ccccc4nc3N)C1)C2
InChIKey: WWLCMHUKMGCOCW-NOZRDPDXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 417.51, ALogP 3.27, HBA 5, HBD 2, PSA 88.68, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)NCC(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: CYUDNVHRSXYTBO-NBVRWERZSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 597.74, ALogP 2.3, HBA 7, HBD 4, PSA 196.22, QED 0.13
Compound (SMILES): COc1ccc(-c2cc3ncnc(Nc4cc(OC)c(OC)c(OC)c4)c3s2)cc1
InChIKey: AJNNTGPEHKSGMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild type VEGFR2 (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.49, ALogP 5.14, HBA 8, HBD 1, PSA 74.73, QED 0.44
Compound (SMILES): COC(=O)c1cc(F)cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: IIECRLXAGSXRLW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 532.57, ALogP 6.98, HBA 5, HBD 1, PSA 73.46, QED 0.23
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIKey: HKVAYSDDYQOCEX-DEOSSOPVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.62, ALogP 3.89, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCNC(=O)/C=C/c1ccc(O)cc1
InChIKey: FYHSPVXTITWRLG-YDWXAUTNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.39, ALogP 2.06, HBA 4, HBD 4, PSA 98.66, QED 0.45
Compound (SMILES): Cc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)NC1CCCC1
InChIKey: SPLSTEROOWKLSC-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 TR-FRET assay
Measurement: Kd = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.46, ALogP 2.18, HBA 5, HBD 2, PSA 92.67, QED 0.86
Compound (SMILES): CCCC[C@H](NC(=O)C(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](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: AFLJLDZSJWQWAJ-MQMKSGOQSA-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 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2430.84
Compound (SMILES): CC(C)C[C@H](N[C@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: VVENSUKHMNEUHS-LEWJYISDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 429.49, ALogP 5.13, HBA 3, HBD 2, PSA 64.92, QED 0.61
Compound (SMILES): CCC(CO)Nc1ccc2ncc(-c3ccc(OC)nc3)n2n1
InChIKey: WJQSLJMRTYGSDF-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 = 2366 nM (pChEMBL 5.630000114440918)
Descriptors: MW 313.36, ALogP 1.98, HBA 7, HBD 2, PSA 84.57, QED 0.72
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: IQLKWVVNSXOMHJ-FQEVSTJZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 663.6, ALogP 8.1, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): COc1cccc(N2CCN(c3cnc(N)nc3N)CC2)c1
InChIKey: HAMIUMQPXQROCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 300.37, ALogP 0.98, HBA 7, HBD 2, PSA 93.53, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HJYGRUIARWZMTE-VIQXLFTHSA-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 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 2863.53
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cn2)CC1
InChIKey: IKVNNBYIDXRNMG-IDISGSTGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 450.55, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1cc(CCS(=O)(=O)F)ccc1Cl
InChIKey: QEVKEOBBBAHZIR-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.8, ALogP 1.43, HBA 4, HBD 0, PSA 71.52, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: YBIQUWCQNUTMCG-INIZCTEOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 612.05, ALogP 4.68, HBA 7, HBD 2, PSA 133.32, QED 0.5
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](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YLEQFSMINDXBTI-AWPBVRHZSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 2883.5
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: PMGRYRIPEBUYKR-ZROIWOOFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.47, ALogP 4.75, HBA 6, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): COC[C@@H]1NC(=O)c2cccc(F)c2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: AIQTZILKTMAEST-PXSDZQOHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 613.68, ALogP 2.11, HBA 8, HBD 3, PSA 144.59, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccccn2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIKey: ZMGVDIPFQKCTCC-UEYMUWAXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 688.83, ALogP 2.87, HBA 9, HBD 4, PSA 184.92, QED 0.15
Compound (SMILES): CN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)CC1
InChIKey: HTARSGISIUYAJI-LYBHJNIJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 476.99, ALogP 2.45, HBA 6, HBD 2, PSA 102.31, QED 0.66
Compound (SMILES): COc1cc(NCc2cc3cc(C)ccc3[nH]c2=O)ccc1C#N
InChIKey: WELQRSQWBDNFGC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 319.36, ALogP 3.33, HBA 4, HBD 2, PSA 77.91, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: NGVJFCSAEWHFBV-GMZIGUIMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 940.12, ALogP -1.52, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): C[C@H]1C[C@H](C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)N(Cc2ccccc2)C1=O
InChIKey: MVMMNBHADKDZKV-JMRRQPBMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.47, ALogP 1.21, HBA 4, HBD 2, PSA 109.57, QED 0.64
Compound (SMILES): Fc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3cc(F)ccc3n2)cc1
InChIKey: OCFOQCYYHRYLGR-RUDMXATFSA-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 410.47, ALogP 4.21, HBA 5, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3ccc4ccccc4n3)c2)ncn1
InChIKey: LSZLQDAUPLWUHJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 385.43, ALogP 3.21, HBA 6, HBD 2, PSA 103.02, QED 0.53
Compound (SMILES): CN(Cc1ccc(-n2cnn(CCCCc3ccc(C(=O)NO)cc3)c2=O)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: QFLKHNDDHKDKQQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 30 mins by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 632.67, ALogP 3.07, HBA 11, HBD 3, PSA 143.33, QED 0.1
Compound (SMILES): CC(C)Oc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: MPCPKPHVLUJQIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 2.23, HBA 7, HBD 1, PSA 103.53, QED 0.81
Compound (SMILES): CC(C)C[C@H](N[C@H](C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO
InChIKey: VRQFWSWBTGHUMK-ICSRJNTNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.97, ALogP 2.81, HBA 6, HBD 7, PSA 155.58, QED 0.17
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](CCCCN)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: QPUBTWKRGFLTPP-PBHKIEIWSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2583.03
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccc(=O)n(C)c3)c(C)cc2n1
InChIKey: LNYFTFFAWXUXCB-CQSZACIVSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.5, ALogP 5.39, HBA 6, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c1cnn2C
InChIKey: FENUQVNPWGZPPC-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.41, ALogP 3.07, HBA 5, HBD 1, PSA 55.87, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1CCSC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GXHDMIRUEJVWIS-CHSJDZLNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1912.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: XBMZSBABDLBDNJ-NQKKWJCVSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 0.383 nM (pChEMBL 9.420000076293945)
Descriptors: MW 2372.24
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CCC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PEUWYEXAGBUPKJ-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 381.44, ALogP 0.83, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](C)CS)B(O)O
InChIKey: SITGXABKUNMKGV-HTQZYQBOSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 70550 nM (pChEMBL 4.150000095367432)
Descriptors: MW 233.14
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)O)ccc5o4)cc3F)cc2)cc1Br
InChIKey: AHAHQVHVIHFZKE-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 604.43, ALogP 6.9, HBA 6, HBD 3, PSA 113.69, QED 0.17
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: PYUXUZVGGSSQTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D2R, D3R or D4R, grown in a 50:50 mix of DMEM and Ham's F12 culture media, supplemented with 20 mM HEPES, 2 mM L-glutamine, 0.1 mM non-essential amino acids, 1× antibiotic/antimycotic, 10% heat-inactivated fetal bovine serum, and 200 μg/mL hygromycin (Life Technologies, Grand Island, N.Y.) and kept in an incubator at 37° C. and 5% CO2. Upon reaching 80-90% confluence, cells were harvested using pre-mixed Earle's Balanced Salt Solution (EBSS) with 5 μM EDTA (Life Technologies) and centrifuged at 3000 rpm for 10 min at 21° C. The supernatant was removed and the pellet was resuspended in 10 mL hypotonic lysis buffer (5 mM MgCl2.6H2O, 5 mM Tris, pH 7.4 at 4° C.) and centrifuged at 20,000 rpm for 30 min at 4° C. The pellet was then resuspended in fresh EBSS buffer made from 8.7 g/L Earle's Balanced Salts without phenol red (US Biological, Salem, Mass.), 2.2 g/L sodium bicarbonate, pH to 7.4. A Bradford protein assay (Bio-Rad, Hercules, Calif.) was used to determine the protein concentration and membranes were diluted to 500 μg/mL and stored in a −80° C. freezer for later use.
Measurement: Ki = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 488, ALogP 4.94, HBA 5, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): CCCn1cncc1CC(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)CCC)CC3)c2c1
InChIKey: CFKFJPNGFLYJPV-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 620.85, ALogP 4.78, HBA 7, HBD 2, PSA 115.25, QED 0.22
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCN(C(C)C)C2
InChIKey: RSAKMQKGQNAYQU-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 524.68, ALogP 6.53, HBA 6, HBD 2, PSA 57.26, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: TYJZUAYFNTZMQI-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 460.56, ALogP 3.38, HBA 7, HBD 1, PSA 96.77, QED 0.51
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)N[C@H](C/C=C\C[C@@H](N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIKey: TUDDJFJZZOWVBL-HCLYYFGPSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2297.77
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1CSC2
InChIKey: WTQPLDJWEYQZRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.63, ALogP 5.49, HBA 9, HBD 1, PSA 117.21, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CC[C@@H](F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MXQVGHMDTGXXKL-KWCCSABGSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.43, ALogP 0.78, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(N2Cc3cccc(N(C)S(C)(=O)=O)c3C2)n1
InChIKey: JWDRCYFLQYYAEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 619.67, ALogP 3.83, HBA 9, HBD 1, PSA 111.21, QED 0.42
Compound (SMILES): Nc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: VHYMFNDTXGUGQN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.52, ALogP 1.84, HBA 7, HBD 4, PSA 109.3, QED 0.52
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(NC=O)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DDRVWGHTHWQONO-VTPACTEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 500.64, ALogP 4.66, HBA 5, HBD 1, PSA 60.03, QED 0.56
Compound (SMILES): COc1ccc(Cn2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c3ncccc32)cc1
InChIKey: KQYFNYPILBBWOB-ICSRJNTNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of M1 AchR (unknown origin)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.46, ALogP 3.13, HBA 5, HBD 2, PSA 76.38, QED 0.71
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@@H]1N
InChIKey: JNFUSVZQNYVQSF-YVEFUNNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincubated for 30 to 60 mins followed by substrate addition and measured after 30 mins bpV-based fluorescence assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.53, ALogP 2.87, HBA 8, HBD 2, PSA 99.4, QED 0.71
Compound (SMILES): Nc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: OCIQTHRWJVZLRJ-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 15 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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.39, ALogP 2.05, HBA 4, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2[nH]c([C@@](C)(N)CO)nc2c1
InChIKey: YWRJRDVPJPUXJJ-AWEZNQCLSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 247.34, ALogP 2.03, HBA 3, HBD 3, PSA 74.93, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(CN2c3cccnc3Sc3cccnc32)cc1
InChIKey: MQUJHSPASLHODO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.4, ALogP 3.4, HBA 6, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCOCC5)cn4)ncc3F)c21
InChIKey: MRFIWOQUOAXZDO-OAHLLOKOSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.5, ALogP 3.74, HBA 8, HBD 1, PSA 80.99, QED 0.68
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccc(F)cc12
InChIKey: UXTTYRLYUHMJFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): O=C(CCNCc1ncc[nH]1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: QNEREBNFYOEVON-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 439.57, ALogP 2.91, HBA 8, HBD 4, PSA 107.62, QED 0.33
Compound (SMILES): N[C@H](CCO)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: PQFBRUPLVVZAJS-JOCHJYFZSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.47, ALogP 3.94, HBA 4, HBD 3, PSA 92.78, QED 0.51
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1cnnn1
InChIKey: CHCQMDHGWFYVHC-LREOWRDNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 302.21, ALogP 0.24, HBA 10, HBD 2, PSA 168.06, QED 0.2
Compound (SMILES): O=C(Nc1nc2nc(-c3ccccc3)ccn2n1)c1cccc(C(F)(F)F)c1
InChIKey: FHTFMPYVAZGSJH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.33, ALogP 4.06, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccc(OC(C)C)cc1
InChIKey: GXDSJVJEOFFVMU-JLHYYAGUSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Danio rerio
UniProt: Q9YGV3
Assay: Antagonist activity at zebrafish AhR2 expressed in COS7 cells transfected with ARNT-1c, Cyp1a-firefly luciferase and pRL-TK Renilla luciferase plasmids assessed as inhibition of AhR transcriptional activity administered at 5 hrs post-transfection treated with TCDD at 1 hr post-compound treatment and measured for 10 sec after a 3 sec delay at 18 hrs post-TCDD challenge by dual luciferase reporter gene assay
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 296.37, ALogP 4.38, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CC(=O)[C@@H]1C[C@H](C(=O)O)[C@@]1(C)CC/C=C(\C)C(=O)O
InChIKey: UDZRBDXBUYNBCW-NUZNSSQYSA-N
Target: CD81 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P60033
Assay: Binding affinity to CD81 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 268.31, ALogP 2.11, HBA 3, HBD 2, PSA 91.67, QED 0.72
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nnccc2c1
InChIKey: WTLCHZUKERAOEC-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 429.48, ALogP 5.28, HBA 5, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1O
InChIKey: TWRMWPJXMDFASL-UDAWVJFNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 6944 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.44, ALogP -0.43, HBA 13, HBD 6, PSA 193.39, QED 0.2
Compound (SMILES): CCc1cc(NC(=O)NCC#Cc2cnc(Nc3cc(N4CCN(CC)CC4)ncn3)s2)no1
InChIKey: BXPNRAHVPHLRKY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 481.59, ALogP 2.54, HBA 10, HBD 3, PSA 124.34, QED 0.44