lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: MGOSAGCMMBAHOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 424.41, ALogP 5.65, HBA 6, HBD 2, PSA 97.42, QED 0.43
Compound (SMILES): COc1cc(OCCOc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CWWLGHWDNVNKPV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 437.48, ALogP 4.68, HBA 9, HBD 0, PSA 80.25, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
InChIKey: LZHNAPQMPWPMTP-PHQRFOLBSA-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1684.93
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3c(Br)cccc3s1)CCNC2
InChIKey: MXDVLFSJUNFJNW-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 479.47, ALogP 4.76, HBA 6, HBD 3, PSA 66.05, QED 0.48
Compound (SMILES): COc1ccccc1OCCNCC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: JLDHKWRQWBBSLH-QAVRJCAVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.55, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: GMEDJYBNXCKLGB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.48, ALogP 6.54, HBA 6, HBD 2, PSA 99.88, QED 0.2
Compound (SMILES): Cc1cccc(C[C@H]2O[C@]3(C)O[C@@]24[C@@H]([C@@H](O)[C@H](O)C4(C)C)[C@@H]3C)c1
InChIKey: NDPVYKDORPXALK-YGFFHHMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 30 mins followed by substrate addition for 45 mins and measured at 5 mins interval for 30 mins
Measurement: IC50 = 22990 nM (pChEMBL 4.639999866485596)
Descriptors: MW 332.44, ALogP 2.44, HBA 4, HBD 2, PSA 58.92, QED 0.87
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3c(-c4cccnc4)cccc3s1)CCNC2
InChIKey: KOPCRGFPRAXVBZ-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 477.66, ALogP 5.06, HBA 7, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): NC(=O)c1cccnc1OC1CC2(CC(Nc3nc4c(Cl)cccc4s3)C2)C1
InChIKey: WZBIYYCXPZEJQX-FTUUTWKHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH substrate and ATP
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.92, ALogP 4.25, HBA 6, HBD 2, PSA 90.13, QED 0.65
Compound (SMILES): Cc1cccc2c(C(=O)c3ccccc3Cl)cn(-c3ccc(C(=O)O)cc3F)c12
InChIKey: RBPHCNCKGJRVLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 407.83, ALogP 5.66, HBA 3, HBD 1, PSA 59.3, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: GHCWAMIPWZUZIL-FEHQFSQTSA-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1823.05
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(CO)c4)C3)cc2oc1=O
InChIKey: JFAXGIYNMLALLU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnc(N)c4)cc3s1)CCNC2
InChIKey: XBQSJCINWLTTML-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 508.67, ALogP 3.88, HBA 9, HBD 4, PSA 114.19, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC1CCSCc2cccc(c2)CSCCC(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC
InChIKey: DRAPJZRNQGOPTC-JVBQHHNGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 2701.18
Compound (SMILES): CC(C)CCc1c(Oc2cccc(Cl)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIKey: SLTKSBFJIQULGY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 431.92, ALogP 3.51, HBA 7, HBD 1, PSA 86.35, QED 0.59
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)OCc2ccccc23)nc2c1CCCC2
InChIKey: QAPCSHKKOSUOHO-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 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 337.42, ALogP 2.67, HBA 4, HBD 1, PSA 58.22, QED 0.87
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2cc(F)ccc2C(F)(F)F)ccc1C(=O)O
InChIKey: VHAUTADTOGJHAR-LUOAPIJWSA-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 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.39, ALogP 4.71, HBA 4, HBD 2, PSA 83.69, QED 0.34
Compound (SMILES): O=C(Nc1ncc(Cl)s1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccc3)s2)c1
InChIKey: FXLALOGIJWZAFN-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 483.96, ALogP 5.73, HBA 6, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccco5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccco1
InChIKey: BENJVPLATYRKHT-FDVQSTIFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 913.09, ALogP 10.46, HBA 10, HBD 2, PSA 150.88, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(Cn2nnnc2-c2ccccc2)cc1
InChIKey: DVAUFTRLDYDKKE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 295.3, ALogP 1.51, HBA 6, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AVICQRAJOYIFCJ-WLHGVMLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 324.86, ALogP 4.36, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ncccc3F)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: CZQVILLTDQTXSF-WOJBJXKFSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 377.35, ALogP 3.68, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): C=CCN(C)Cc1ccc(Br)cc1
InChIKey: CYIGDZFECKDYOZ-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 161000 nM (pChEMBL 3.7899999618530273)
Descriptors: MW 240.14, ALogP 3.07, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UOSKKFATURCKST-DHBACGGNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1585.77
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(C(=O)OC(C)(C)C)C(Cc5ccccc5)C4)nn23)c1
InChIKey: XJECKRGIRGJMFA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 941.2 nM (pChEMBL 6.03000020980835)
Descriptors: MW 484.6, ALogP 4.77, HBA 7, HBD 0, PSA 75.86, QED 0.42
Compound (SMILES): Cc1n[nH]cc1-c1nc(NC(C)c2ccncc2)c2ccncc2n1
InChIKey: RZYNULLUQNFUKK-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 = 99 nM (pChEMBL 7)
Descriptors: MW 331.38, ALogP 3.29, HBA 6, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CNC1CCCN(c2ncc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)cn2)C1
InChIKey: VEFUPRPUPMZPQP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 563.11, ALogP 3.98, HBA 10, HBD 1, PSA 83.29, QED 0.36
Compound (SMILES): OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCCCC1
InChIKey: DQZNLVQWAVTPGD-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): O=C(NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)[C@H]1C[C@@H]2C=C[C@H]1C2
InChIKey: BRODEZOACLHSID-AQVZFRJXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.72, ALogP 7.14, HBA 3, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1
InChIKey: XQQZNYFJATXWON-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Inhibition of FL-H3K4me3 binding to recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarization displacement assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 341.46, ALogP 2.4, HBA 5, HBD 2, PSA 73.74, QED 0.72
Compound (SMILES): O=C(Nc1ncc(Cl)s1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccc(F)cc3)s2)c1
InChIKey: GFWNLRGJEXTBEB-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 501.95, ALogP 5.87, HBA 6, HBD 3, PSA 108.39, QED 0.31
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCN(C)C(C)=O)c2c1
InChIKey: SYQIIYUWXQPERX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.41, ALogP 3.37, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: LFMKTVAZEZSSRV-XCYUMRGQSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 416.4, ALogP -1.13, HBA 13, HBD 5, PSA 186.05, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc2c(-c3ccc(C(F)(F)F)cc3)ccnc2c1O
InChIKey: UQZPTSATWFGAGJ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.31, ALogP 4.58, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: VXOKTNHNKMORHH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 582.77, ALogP 5.38, HBA 6, HBD 3, PSA 120.77, QED 0.32
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: ZMZOMWGRJGQLDW-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 428.5, ALogP 5.88, HBA 4, HBD 1, PSA 63.05, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)N3CCCC3)cc2)cc1
InChIKey: RKTMACOPJNRIEJ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 293.41, ALogP 4.22, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: YSRPTBXZGMNUEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 486.58, ALogP 4.06, HBA 8, HBD 1, PSA 107.52, QED 0.51
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)Cc1ccc(-c2ccccc2)o1
InChIKey: JTENRKUQAXBDKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 330.43, ALogP 5.1, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(C)=O)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: VMLMELWSMHBHPI-AZMOVEPTSA-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 = 0.281 nM (pChEMBL 9.550000190734863)
Descriptors: MW 2386.23
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1
InChIKey: OJIKDTJWGAUMEQ-BUHFOSPRSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 482.63, ALogP 4.36, HBA 4, HBD 3, PSA 81.25, QED 0.2
Compound (SMILES): O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCCCN3CCCCC3)ccc12
InChIKey: FMVIQDVJIXWGIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.67, ALogP 5.97, HBA 6, HBD 0, PSA 55.15, QED 0.3
Compound (SMILES): NC(=O)CSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: UYCRIBDUQLTLLK-SHYZEUOFSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.45, ALogP -2.15, HBA 12, HBD 4, PSA 211.56, QED 0.36
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1
InChIKey: ABJDGWXKAMVWGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length HDAC1 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 439.52, ALogP 2.37, HBA 9, HBD 3, PSA 131.42, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)NN)c(=O)[nH]n2)cc1C#N
InChIKey: VVINHUCTYCXXJF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation preincubated for 5 mins followed by xanthine addition and measured after 20 mins by spectrophotometry
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 313.32, ALogP 0.7, HBA 6, HBD 3, PSA 133.89, QED 0.43
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cccn3)o2)cc1OC
InChIKey: PRBIHULYVOZYOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 432.36, ALogP 4.51, HBA 8, HBD 0, PSA 84.43, QED 0.44
Compound (SMILES): Cn1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: XYDCOTYCNVYKFQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 57150 nM (pChEMBL 4.239999771118164)
Descriptors: MW 356.41, ALogP 2.47, HBA 5, HBD 2, PSA 93.09, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc2ncc(-c3ccc(CO)cc3)n2n1
InChIKey: JTUHIDHHYWUGAB-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): CNC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1.Cl.Cl
InChIKey: WIIOLCTWIOEPAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 400.91, ALogP 3.86, HBA 6, HBD 1, PSA 51.03, QED 0.7
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIKey: JSXUBOWPEYZDSJ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.38, ALogP 2.15, HBA 6, HBD 2, PSA 104.11, QED 0.66
Compound (SMILES): N#C/C(C(=O)c1cscn1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BYSDDTHZZUDJKG-XFFZJAGNSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.3, ALogP 1.54, HBA 9, HBD 3, PSA 163.37, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: MKDOWBNPCPRMNI-YYADALCUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 771.1, ALogP 11.08, HBA 6, HBD 1, PSA 62.24, QED 0.05
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: VIBAZFFQGTXEDV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.29, ALogP 2.95, HBA 8, HBD 4, PSA 133.9, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCCOC(=O)C/C=C/[C@@H]2C)cc1
InChIKey: PLJOTUJFOHGMFE-PEXJTFGZSA-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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 616.74, ALogP 4.32, HBA 7, HBD 3, PSA 139.36, QED 0.23
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2)CC1
InChIKey: IDQGJZBQOYSDJH-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 430.49, ALogP 2.87, HBA 7, HBD 1, PSA 107.67, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]cnc21
InChIKey: KHPSNOLQNDOWJF-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells incubated for 7 hrs in absence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 659.4, ALogP -1.92, HBA 19, HBD 6, PSA 303.63, QED 0.13
Compound (SMILES): O=C(NNS(=O)(=O)c1cccc(O)c1F)c1cc(F)cc(-c2ccccc2)c1
InChIKey: IWFLLEGBETVBKZ-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.39, ALogP 2.96, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccnc(Br)c1
InChIKey: LNJBBJCKSYYYMU-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 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 294.11, ALogP 1.47, HBA 5, HBD 2, PSA 93.79, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCN3CCOCC3)cc2-c2ccc(F)cc2)cc1
InChIKey: OGDJDJVAGBBWDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.53, ALogP 1.39, HBA 7, HBD 2, PSA 119.55, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3ccccc3n1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: WVUNRODDDSHPRF-GZBFAFLISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 489.54, ALogP 0.98, HBA 12, HBD 3, PSA 181.36, QED 0.35
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(F)c(C(=O)NC[C@@H](C)O)cc21
InChIKey: IZCVFKXHPJLXFS-QGZVFWFLSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.51, ALogP 3.59, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): CC#Cc1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N
InChIKey: BXJAJCQUQYZMSO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.45, ALogP 4.51, HBA 6, HBD 2, PSA 99.24, QED 0.42
Compound (SMILES): CC1(C)N=C(C2CCCCC2)c2ccc(C#N)cc2N(c2ccc(OCCN)cc2)C1=O
InChIKey: VMJPTKJRGZQYAR-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.55, ALogP 4.72, HBA 5, HBD 1, PSA 91.71, QED 0.74
Compound (SMILES): CC(C)C(=O)N1CCC[C@H](Oc2cc(CN)cc(C(F)(F)F)n2)C1.O=C(O)C(F)(F)F
InChIKey: JIYOEWUDRLIZLL-YDALLXLXSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 345.37, ALogP 2.58, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CCOC3)cnc2c1
InChIKey: GRYHOABLHYQPMP-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 272.3, ALogP 1.76, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)cs1
InChIKey: DNEQUSLFWXCBKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): Nc1nc2c(O)cc(C(=O)NCc3ccccc3)cc2s1
InChIKey: PQDIWICGAHOKHX-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 299.36, ALogP 2.51, HBA 5, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): CCC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: DOWBTQHWXGZIER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.55, ALogP 4.4, HBA 7, HBD 1, PSA 86.27, QED 0.51
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: XZQPBNZTDLSNCK-YQWXFBQZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1809.15
Compound (SMILES): COC(=O)CCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23
InChIKey: RLBKVFZCONQSMW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 493.38, ALogP 5.34, HBA 6, HBD 1, PSA 79.19, QED 0.47
Compound (SMILES): NCc1cc2cc(F)ccc2[nH]1
InChIKey: PJOPNLWUFQKDGJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 164.18, ALogP 1.77, HBA 1, HBD 2, PSA 41.81, QED 0.66
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)c1ccn(C)n1
InChIKey: KCBCGZCZHKEUPT-CYBMUJFWSA-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.43, ALogP 3.3, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: WKRSIIXAADWVGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 613.99, ALogP 6.1, HBA 7, HBD 1, PSA 76.3, QED 0.26
Compound (SMILES): CCc1c[nH]c(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1
InChIKey: YYTSPHKSSQFATK-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.56, ALogP 4.88, HBA 5, HBD 3, PSA 95.83, QED 0.32
Compound (SMILES): CCCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: MQFFTKLJAPGZTH-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.77, ALogP 6.57, HBA 4, HBD 2, PSA 58.2, QED 0.25
Compound (SMILES): CCCCN1CCC2(CCC(Cc3ccccc3)(N(C)C)CC2)C1
InChIKey: SJJBITAWEHKMNH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 328.54, ALogP 4.6, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NXYYXYUAHNDCMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 614.53, ALogP 6.88, HBA 6, HBD 2, PSA 87.97, QED 0.25
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCCC2)cc1
InChIKey: MOERWUUPSCGGIL-QFIPXVFZSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.67, ALogP 4.35, HBA 4, HBD 3, PSA 104.37, QED 0.52
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
InChIKey: XLYOMJLCZYEFPL-GZTJUZNOSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.47, ALogP 3.78, HBA 5, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(Nc2nc3ccc(OC)cc3cc2-c2ccc(OC)cc2)cc1
InChIKey: GYNCRWMYJRKRBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system measured after 1 hr by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 484.6, ALogP 5.94, HBA 6, HBD 2, PSA 75.72, QED 0.29
Compound (SMILES): Cc1cccc(O)c1C(=O)C[C@H]1CC[C@H]2[C@@H]3C(=O)c4c(C)cccc4O[C@@H]3CCN12
InChIKey: KNJADUGVIYKDFZ-FEQANGJYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.49, ALogP 4.08, HBA 5, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc[nH]3)c(O)cc2Br)C1=O
InChIKey: YWVYZSJAZXDCMQ-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 410.25, ALogP 3.12, HBA 6, HBD 2, PSA 95.52, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1cccc(F)c1.Cl
InChIKey: WTSLCIOBJKGJPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.31, HBA 6, HBD 2, PSA 103, QED 0.55
Compound (SMILES): Cc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2nc1C
InChIKey: HXMRTOSZJVHGPZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.56, ALogP 2.88, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Fc1ccccc1Cc1c(Cl)nc(-c2ccccn2)nc1Cl
InChIKey: FMFLWFCPOVNQPY-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 334.18, ALogP 4.58, HBA 3, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): COc1c(F)cccc1C(=O)Nc1cc(S(C)(=O)=O)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: OPOOLIHXTIRCLG-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.56, ALogP 4.82, HBA 6, HBD 1, PSA 84.94, QED 0.47