lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(SCc3ccccc3)c2)cc1
InChIKey: BARORSZYYCASMF-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 419.59, ALogP 5.51, HBA 4, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCn3c(nnc3C3CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DHQBBFFZXUANEO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.42, ALogP 0.64, HBA 9, HBD 1, PSA 119, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C1CCC(c2ccccc2)CC1)C(C)C
InChIKey: RFDRURVNGGFVOM-ZZLWTFLESA-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 1749.1
Compound (SMILES): COc1cccc2cc(C#N)cnc12
InChIKey: OBYZRPNNWGILDV-UHFFFAOYSA-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 184.2, ALogP 2.12, HBA 3, HBD 0, PSA 45.91, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CCC2c2cccc(F)n2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CFHLWNCWFIJGFX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.38, ALogP 1.64, HBA 7, HBD 1, PSA 101.18, QED 0.53
Compound (SMILES): Cc1c(C(=O)Nc2nc(C3CCC3)c(CCN3CCCCC3)s2)cnn1-c1ccc(F)cn1.Cl.Cl
InChIKey: PWDSEIQTSDGRQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.6, ALogP 4.72, HBA 7, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccccn1)N=C2c1ccccc1
InChIKey: DNPDQFWRLLPSJT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 441.53, ALogP 4.81, HBA 5, HBD 1, PSA 72.81, QED 0.6
Compound (SMILES): Cc1c(C(=O)N2CC3C(C2)C3(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DRXZWBGUBZXXCQ-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 352.4, ALogP 1.24, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(c4cc(Cl)ccc43)C2C1=O
InChIKey: GFRHFFLFCWZVNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.94, ALogP 5.5, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CCCCn1c(C)c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C)ccc21
InChIKey: VFDJWWGTUWENIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 575.64, ALogP 7.54, HBA 6, HBD 2, PSA 101.9, QED 0.2
Compound (SMILES): Cl.Nc1cccc(Cl)c1C(=O)NCC1(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCCCC1
InChIKey: CWGADQUJMIALIF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 9363 nM (pChEMBL 5.03000020980835)
Descriptors: MW 505.08, ALogP 3.5, HBA 5, HBD 2, PSA 95.74, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Br)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIKey: ARGCZAMLVSKEHU-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Activation of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: AC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 507.33, ALogP 4.96, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: PBJSCGYZQIVUJE-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 577.06, ALogP 5, HBA 8, HBD 1, PSA 104.45, QED 0.33
Compound (SMILES): [2H]C([2H])(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cnc(N)nc1
InChIKey: HHULADAVMILGEX-UAMWNHNGSA-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 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.28, ALogP 2.77, HBA 8, HBD 2, PSA 118.64, QED 0.7
Compound (SMILES): Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(C(=O)NC1CCCCC1)C2
InChIKey: VADTWBSDMRYZSG-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.46, ALogP 3.68, HBA 4, HBD 1, PSA 59.39, QED 0.85
Compound (SMILES): CC[C@](CO)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cccc21
InChIKey: MFVGPPNQHPWGHH-SFHVURJKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.9, ALogP 3.21, HBA 5, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCNC4)c3)ccc2Cl)co1
InChIKey: JITORRZFPAICTP-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.82, ALogP 2.56, HBA 7, HBD 3, PSA 111, QED 0.65
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(C(=O)OC)ccc2o1
InChIKey: SIRUESMRMAUACO-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 482.54, ALogP 5.27, HBA 8, HBD 1, PSA 110.03, QED 0.28
Compound (SMILES): N#Cc1c(-c2ccsc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIKey: JPBRAOKAISGSLU-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.43, ALogP 3.36, HBA 6, HBD 2, PSA 106.84, QED 0.53
Compound (SMILES): CNC(=O)c1ccc2nc(C(c3ccccc3)c3ccccc3)[nH]c2c1
InChIKey: ZXDOBYNWOXIVTK-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 4.1, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): CC(C)(C)c1nn2c(=O)cc(-c3cccc(S(C)(=O)=O)c3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: IWKGZMVLHAOYOQ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 455.97, ALogP 4.71, HBA 5, HBD 1, PSA 84.3, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(C#N)cc3NC(=O)c3cccnc3OC)CC2)c(F)c1
InChIKey: IORQQDMSBXAXOX-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.51, ALogP 3.32, HBA 7, HBD 1, PSA 107.79, QED 0.57
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)NCC(F)(F)F)s2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: VJZAIUGFJVKKLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 446.45, ALogP 3.64, HBA 5, HBD 3, PSA 97.11, QED 0.57
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccncc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: KWCXQNFKQVHLNR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 5.28, HBA 5, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N4CCNCC4)nc3)c(O)cc2Br)C1=O
InChIKey: KCMYMTKXMXKFOK-IDUWFGFVSA-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 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 506.38, ALogP 2.6, HBA 9, HBD 2, PSA 107.89, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)NCCC(N)C(F)F)c4)cnn3c2)cn1
InChIKey: LEZKKYMBNZATER-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.47, ALogP 2.57, HBA 8, HBD 2, PSA 103.13, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc(F)cc4Cl)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: FMAFUXOIISRRLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.1, ALogP 7.74, HBA 4, HBD 1, PSA 45.23, QED 0.28
Compound (SMILES): C[C@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: UHCMUGYUWQCODZ-INIZCTEOSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 436.54, ALogP 3.66, HBA 8, HBD 1, PSA 75, QED 0.67
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)c(CO)[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIKey: YDMZCGJXNWGVBH-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 455.51, ALogP 4.58, HBA 6, HBD 2, PSA 88.85, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: WGLOAACVPHQWFB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 582.48, ALogP 6.37, HBA 4, HBD 3, PSA 111.73, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(CN3CCCC3)c3ccccc32)cc1
InChIKey: MMKIXMJBZVVFRQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.43, ALogP 3.4, HBA 4, HBD 2, PSA 57.5, QED 0.55
Compound (SMILES): CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3cccnc32)cc2cc(Cl)ccc21
InChIKey: VWZIWLRCCMTSEG-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.93, ALogP 3.31, HBA 5, HBD 0, PSA 72.27, QED 0.62
Compound (SMILES): CNC(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
InChIKey: YJHTXYKBEWYLEI-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 562.34, ALogP 5.52, HBA 5, HBD 3, PSA 108.39, QED 0.28
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(O)cc2)CC1
InChIKey: UFQKEDUATOWSAR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins and measured after 1 hr by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 410.51, ALogP 3.39, HBA 5, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)N2CCn3nc(-c4ccc(F)cn4)cc3C2)c1
InChIKey: POWPPAFDZNTWMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.37, ALogP 3.05, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3cccnc3)[nH]n2)C1
InChIKey: HCGZNXDPBZKYNW-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.31, ALogP 0.76, HBA 5, HBD 2, PSA 97.7, QED 0.81
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CNC(=O)c4cnc[nH]4)ccc23)c1
InChIKey: BVIQXPWSDXOUTE-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 467.55, ALogP 4.15, HBA 4, HBD 3, PSA 88.73, QED 0.32
Compound (SMILES): Cl.Cl.O=C(CN1CCCCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SROLQVXXYYYZEI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 371.53, ALogP 3.51, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(NC(=S)Nc3cccnc3)CC2)nc1
InChIKey: SEAJOIXJEANUGR-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 2, PSA 53.08, QED 0.79
Compound (SMILES): COc1ccc(C2CC(=O)c3ccc4c(c3O2)C=CC(C)(C)O4)cc1
InChIKey: WCVZOMYIGNKERA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 91070 nM (pChEMBL 4.039999961853027)
Descriptors: MW 336.39, ALogP 4.59, HBA 4, HBD 0, PSA 44.76, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2F)c(F)c1
InChIKey: ZITOLDZHQBEJCO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.46, ALogP 3.96, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): Cc1ccc(C(P(=O)(O)O)S(=O)(=O)CC(=O)NO)cc1
InChIKey: BULHMCQXTNNNEM-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of recombinant Plasmodium falciparum IspC expressed in Escherichia coli using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 323.26, ALogP 0.09, HBA 5, HBD 4, PSA 141, QED 0.34
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCC(O)C6)n5)CC4)cc3n2)cc1Cl
InChIKey: ASHWIBYHTOTLQB-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 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.04, ALogP 3.36, HBA 10, HBD 1, PSA 91.49, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: HLFLODKZIGYHNR-YFXVFWABSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild-type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay
Measurement: Kd = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1056.75
Compound (SMILES): N#CN1CCCC(NC(=O)Nc2cccc(Cc3ccccc3)c2)C1
InChIKey: OHWUDYBKDWTGNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical Fluorescence Intensity IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 3.34, HBA 3, HBD 2, PSA 68.16, QED 0.84
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NC4CCNC(=O)C4)cc4nccnc34)cc21
InChIKey: XGCRBZXEACAZHB-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.56, ALogP 3.94, HBA 7, HBD 3, PSA 113.83, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CCC(F)CC3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: NEYARWDKOKYQKO-ISUQUUIWSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP -0.67, HBA 7, HBD 3, PSA 85.52, QED 0.6
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: NJJSJNMGOHDNGX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(N3CCCCC3)cc1c2=O
InChIKey: DCMJYRYVAMKYLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells assessed as reduction in conversion of L-tryptophan to N-formyl kynurenine using L-tryptophan as substrate after 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.37, ALogP 3.06, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1
InChIKey: DXNVVUNVNKTWDM-LDADJPATSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.33, ALogP 4.62, HBA 4, HBD 1, PSA 54.34, QED 0.37
Compound (SMILES): O=C(c1cccc(Cl)c1)c1c[nH]c(C(=O)NCc2ccncc2)c1
InChIKey: ORSGYOTULHHETO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.78, ALogP 3.22, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIKey: JETBIMSLNSMYFH-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.55, ALogP 2.25, HBA 8, HBD 1, PSA 118.02, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cn1cnc2c(=O)[nH]cnc21)OCCP(=O)(O)O
InChIKey: MVPCOHNQJWIMGU-ZETCQYMHSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human N-terminal His6-tagged HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.24, ALogP -1.14, HBA 8, HBD 3, PSA 156.63, QED 0.42
Compound (SMILES): Cl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: CLGSCOKRJWNWGQ-LXTBHBSOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 78600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 574.6, ALogP 5.57, HBA 6, HBD 3, PSA 84.51, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3ncc(-c4ccc5c(c4)OCO5)n3n2)c1
InChIKey: DCIKLWBLWCKZCN-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 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.38, ALogP 3.75, HBA 6, HBD 1, PSA 77.75, QED 0.59
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)n1
InChIKey: LSCQPPWZVQBXPX-MTWDGSDZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 469.55, ALogP 2.65, HBA 8, HBD 2, PSA 146.48, QED 0.71
Compound (SMILES): CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: UAFZANNHBIFIBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 471.07, ALogP 5.75, HBA 6, HBD 0, PSA 43.18, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)C1=NCCN1C(=S)S2
InChIKey: NOYKRSRQTIQQCU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(OCCCO[N+](=O)[O-])c4)CC3)cc2oc1=O
InChIKey: XOEFPFRIFYUXTJ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 496.56, ALogP 4.68, HBA 8, HBD 0, PSA 104.28, QED 0.16
Compound (SMILES): C[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccccc4)c4c(Nc5ccccc5)ncnc43)C[C@@H]12
InChIKey: OLGBAZTXCHENFM-PIGKDAHTSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5HT7 by radio-ligand binding displacement assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.49, ALogP 3.93, HBA 6, HBD 3, PSA 83.2, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)cc1
InChIKey: IUHZJIRXCFINGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Labcyte Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 hr at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORg (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing test compound and incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nM was divided by the signal at 612 nM and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(X−min)/(max−min)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): C#CCN(C)Cc1ccc(Br)cc1OC
InChIKey: LLPPVLYGJSFPJV-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 268.15, ALogP 2.52, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CC1CCCCC1)c1ccc(C(=O)O)cc1
InChIKey: SIERMKULEJGKSI-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.71, HBA 5, HBD 2, PSA 97.11, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1
InChIKey: PMQIIJCSAZMVOL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 513.66, ALogP 4.14, HBA 8, HBD 0, PSA 107.28, QED 0.28
Compound (SMILES): CC(=O)N[C@H](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](C(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: XEDRMPYKXTZNFH-NMAPIIIOSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1662.92
Compound (SMILES): COP(=O)(c1ccc(C)cc1C)N(C)c1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIKey: JNRVJTXNGFJCMH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.9, ALogP 5.98, HBA 4, HBD 1, PSA 66.84, QED 0.47
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CC(C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: XKZQRWVWFSZFAU-UHFFFAOYSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 687.67, ALogP 8.58, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: PAIVDRXUSLYHKL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 514.45, ALogP 5.34, HBA 5, HBD 1, PSA 57.95, QED 0.48
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCc4cn[nH]c4C3)c2C)n1
InChIKey: JDOBFCZKHLHIFS-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 = 10 nM (pChEMBL 8)
Descriptors: MW 339.36, ALogP 0.49, HBA 6, HBD 2, PSA 112.56, QED 0.71
Compound (SMILES): CN1CCN(C(=O)COc2ccc(S(=O)(=O)/C=C/c3ncccc3Cl)cc2)CC1.Cl
InChIKey: DBNNTJYVUHIRFS-XHIXCECLSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 435.93, ALogP 2.33, HBA 6, HBD 0, PSA 79.81, QED 0.69
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)C1=CC3CC4C(C)(C)OC(CC=C(C)C)(C3=O)C14O2
InChIKey: WNTSVANYSUIZBI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 42410 nM (pChEMBL 4.369999885559082)
Descriptors: MW 422.48, ALogP 3.97, HBA 6, HBD 0, PSA 78.9, QED 0.42
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3s2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: NZUFTXJZMDUVGI-KPKJPENVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 440.36, ALogP 7.42, HBA 3, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(OC(C)C)nc4)ccc3s1)CCNC2
InChIKey: CJTDRZQGGVQMFO-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 551.74, ALogP 5.08, HBA 9, HBD 3, PSA 97.4, QED 0.22
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(OC)cc3)cc(C(F)(F)F)c2)CC1
InChIKey: QEXUIOMSCXYMCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.55, ALogP 6.69, HBA 4, HBD 2, PSA 71.03, QED 0.43
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccncc3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: OXKGAMRDQMRBHC-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.36, ALogP 3.54, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: DKHFFBAJVPYYIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 2453 nM (pChEMBL 5.610000133514404)
Descriptors: MW 340.43, ALogP 2.27, HBA 6, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCl
InChIKey: RLPWABGXIQLSMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 619.56, ALogP 6.11, HBA 8, HBD 4, PSA 114.52, QED 0.17
Compound (SMILES): COc1ccc(C(=O)c2cnc3ccc(F)cc3c2N2CCCCC2)cc1
InChIKey: HBJAOVQVJNRNPY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to recombinant full length His-tagged human CDK8/CycC expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition and measured after 2 hrs by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.42, ALogP 4.6, HBA 4, HBD 0, PSA 42.43, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: CEXXENIHCKYMNF-CVHHCQKMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Activation of glucagon receptor (unknown origin) transfected in HEK293 cells coinfected with luciferase reporter gene linked CRE element assessed as cAMP accumulation after 5 hrs in presence of luclite substrate by liquid scintillation counting
Measurement: EC50 = 0.0399 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3480.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SRFFJWSOLVGZHE-OCHFAZCCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 3292.7
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC4(C)COC4)cc3)n(C)c2c1
InChIKey: QXSAMGFSZVJMIF-OAQYLSRUSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 549.05, ALogP 2.96, HBA 8, HBD 2, PSA 123.93, QED 0.39
Compound (SMILES): CCOCn1c(C(=O)c2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O
InChIKey: STYDCUUBPOWGBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.37, ALogP 2.14, HBA 7, HBD 1, PSA 90.53, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(N2CCOCC2)cc1
InChIKey: RECXJFPRZAJTIQ-AFUMVMLFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 793.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.54, ALogP 0.49, HBA 10, HBD 3, PSA 170.82, QED 0.33
Compound (SMILES): CCn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21
InChIKey: QHFDSDLYUFSYMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 553.57, ALogP 6.64, HBA 7, HBD 2, PSA 98.14, QED 0.22
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](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)CC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: IUARIOFVSBAWIT-NNLCYZHOSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1844.07