lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2ccccc2nc1C(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: MTDODFSDMGLTDF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at histamine H3 receptor expressed in HEK293 cells co-transfected with pCRE-Luc gene assessed as inhibition of forskolin/histamine-induced cAMP accumulation after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 378.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.42, ALogP 3.06, HBA 5, HBD 2, PSA 84.14, QED 0.76
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: YASPBSWTXDWFLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondrial MAO-A using [14C]-5-hydroxytryptamine after 30 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.42, ALogP 3.82, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: BWQUMDSADVOLFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.58, ALogP 4.53, HBA 4, HBD 0, PSA 20.64, QED 0.5
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: MDLQDZAGZXYYJT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondrial MAO-A using [14C]-5-hydroxytryptamine after 30 mins by scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 429.61, ALogP 4.92, HBA 4, HBD 0, PSA 20.64, QED 0.45
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ADCBAOTWERXLAP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition Assay: The inhibitory activity of the enzyme acetylcholinesterase (AChE) was evaluated by the Ellman method (Biochem. Pharmacol. 1961, 7, 88) using an electric eel as an AChE neuronal model (Electrophorus electricus) and acetylthiocholine iodide (0.35 mM) as substrate. The reaction took place in a final volume of 3 mL of a 0.1 M phosphate buffer solution, pH 8.0, containing 0.035 units of AChE and used a 0.35 mM solution of 5,5'-dithio-bis(2-nitrobenzoic acid) (DTNB) to produce the 5-thio-2-nitrobenzoic acid anion. Inhibition curves were performed in triplicate by incubating at least nine inhibitor concentrations for 10 min. A triplicate sample without inhibitor was always present so as to be aware of 100% of the AChE activity. After this time, the substrate was added to 0.35 mM acetylthiocholine iodide, from a 10 mM stock solution. Loss of color was observed at 412 nm in a spectrophotometric reader having 96 well plates.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.64, ALogP 5.31, HBA 4, HBD 0, PSA 20.64, QED 0.31
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: FGYIUWXDEDSRJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 457.66, ALogP 5.7, HBA 4, HBD 0, PSA 20.64, QED 0.27
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: DPUKGNVEMIXJJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondrial MAO-A using [14C]-5-hydroxytryptamine after 30 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.61, ALogP 4.58, HBA 4, HBD 0, PSA 20.64, QED 0.46
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2n1C
InChIKey: ZOKJNFBIMVLFEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.64, ALogP 4.97, HBA 4, HBD 0, PSA 20.64, QED 0.33
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2n1C
InChIKey: SLRSNCWUOFPURJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuchE using butyrylthiocholine iodide as substrate preincubated for 10 mins measured after 15 mins of substrate addition by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 444.62, ALogP 3.83, HBA 5, HBD 0, PSA 23.88, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: CERPXAWHPJKQQI-QOEWUMFVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 421.56, ALogP 2.88, HBA 5, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: DBMUFNHYHPYPAN-FGCACJFISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.57, ALogP 3.88, HBA 5, HBD 2, PSA 83.83, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NDXHKZREOPRWCR-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.48, ALogP 2.57, HBA 5, HBD 2, PSA 87.07, QED 0.45
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: LXIKXYLAOXWTDX-KBSZCIAZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.51, ALogP 2.87, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: IRIPWGCQFPPQHK-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.53, ALogP 3.13, HBA 5, HBD 2, PSA 87.07, QED 0.41
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: PHPSNQYNGUADLO-ILXKITPQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 421.56, ALogP 3.52, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: JSMUWCDLWMNLAD-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.48, ALogP 3.58, HBA 5, HBD 2, PSA 87.07, QED 0.4
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: YZMIJJQYZQSGDI-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.47, ALogP 2.7, HBA 5, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(Cl)c1
InChIKey: WEOQVAPKGAQVKA-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.92, ALogP 3.22, HBA 5, HBD 2, PSA 87.07, QED 0.43
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: YHJBLRWHDZKBEA-WANHOSFCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.58, ALogP 4.23, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OC(F)(F)F)c1
InChIKey: MJZIWFVCQYONPT-BUWFCSEKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 463.47, ALogP 3.46, HBA 6, HBD 2, PSA 96.3, QED 0.36
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIKey: ADSFRWQOVWVKOK-YZPMEYCISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.53, ALogP 2.71, HBA 6, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: CRRKEJYWVKHLIJ-IBHATUTGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 395.55, ALogP 3.28, HBA 5, HBD 2, PSA 77.84, QED 0.44
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: MYRBEESOULJTOW-WARJXXDVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.6, ALogP 3.84, HBA 5, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: QRVTYTUOOOVOOR-ILXKITPQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.63, ALogP 4.23, HBA 5, HBD 2, PSA 77.84, QED 0.36
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: ILMFKXVUHOLDBJ-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 463.54, ALogP 4.3, HBA 5, HBD 2, PSA 77.84, QED 0.38
Compound (SMILES): O=C(O)CCCSCCN1C(=O)SC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: QVVZCHHQLGNDIY-YMPXZSTISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 413.54, ALogP 3.42, HBA 5, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1
InChIKey: MVEMMBOSLWSLRW-YZPMEYCISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 3.43, HBA 6, HBD 2, PSA 87.07, QED 0.36
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: CNIZRWKAPUNIBQ-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.53, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.35
Compound (SMILES): CCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: ZIITVQOTJQQBNL-BCYJJVOOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.59, ALogP 4.54, HBA 3, HBD 2, PSA 60.77, QED 0.3
Compound (SMILES): CCCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: MVMGLBVDIRQELW-HNSSNFPDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.62, ALogP 4.93, HBA 3, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: SLVHGRRYWCUFLN-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 443.53, ALogP 4.99, HBA 3, HBD 2, PSA 60.77, QED 0.29
Compound (SMILES): O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
InChIKey: XIYJUZDXEOVVOG-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.52, ALogP 4.11, HBA 3, HBD 2, PSA 60.77, QED 0.34
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)c1
InChIKey: AKRBADWPYNKQNE-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.59, ALogP 4.12, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCSCCCC(=O)O)c1
InChIKey: SJTWUBFMJFGENT-HKBUGEINSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counter
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 407.6, ALogP 3.84, HBA 4, HBD 2, PSA 60.77, QED 0.33
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3ccc(Cl)cc3F)nc(N)nc2[nH]1
InChIKey: LOIKYXRIBVAKSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 tyrosine kinase activity in VEGF-stimulated human A498 cells after 60 mins by ELISA
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 381.84, ALogP 4.98, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: XSIGGCHYNXSJBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 tyrosine kinase activity in VEGF-stimulated human A498 cells after 60 mins by ELISA
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.89, ALogP 5.68, HBA 4, HBD 3, PSA 79.62, QED 0.36
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4ccc(Cl)cc4)nc(N)nc3[nH]2)c1
InChIKey: HYEKNWJYVDRRLK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta tyrosine kinase activity in PDGF-BB-stimulated human SF-539 cells after 60 mins by ELISA
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.88, ALogP 4.55, HBA 6, HBD 3, PSA 98.08, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK2 receptor expressed in COS-7 cells after 60 mins by gamma counting
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK2 receptor expressed in COS-7 cells after 60 mins by gamma counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK2 receptor expressed in COS-7 cells after 60 mins by gamma counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)on1
InChIKey: SPOWSXDVDODVEW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.34, ALogP 2.32, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): O=C(Nc1cc(C2CC2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UJAUSTYSRUCHNY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.38, ALogP 2.89, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)on1
InChIKey: JBOKTWNEIMBJNQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.39, ALogP 3.14, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UERCXNOQFSTSOY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.41, ALogP 3.68, HBA 5, HBD 2, PSA 89.16, QED 0.56
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)cn1
InChIKey: PXRIUZVVLPVSSH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.95, QED 0.75
Compound (SMILES): O=C(Nc1cnn(CC2CCCCC2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: YVUHNKZPGGBYDH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 405.5, ALogP 3.8, HBA 5, HBD 2, PSA 80.95, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cc1C
InChIKey: BAYAFUAQZUNFQN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 429.52, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChIKey: YUIHVDXPZJATDG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIKey: UDOBRIMHNLEDHZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): O=C(Nc1cnn(Cc2ccncc2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: WKUUMSASAHOWGZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 400.44, ALogP 2.67, HBA 6, HBD 2, PSA 93.84, QED 0.55
Compound (SMILES): Cn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: WIICYVHPNFINMO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.42, ALogP 2.91, HBA 5, HBD 2, PSA 80.95, QED 0.57
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: NRGYMIVHSWOTKI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 387.44, ALogP 3.4, HBA 5, HBD 2, PSA 80.95, QED 0.57
Compound (SMILES): CC(C)n1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: HZZNLCVNOOMGDD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.47, ALogP 3.96, HBA 5, HBD 2, PSA 80.95, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: YARFNYLGLQVPEB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.49, ALogP 4.37, HBA 5, HBD 2, PSA 80.95, QED 0.44
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: KAKNBLVUBRXYQD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.54, ALogP 3.33, HBA 6, HBD 2, PSA 84.19, QED 0.48
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccc(Cl)cc21
InChIKey: QYLAYPRSSJNQDC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2-mediated CREB phosphorylation in HLR-CREB cells by cell based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.89, ALogP 4.05, HBA 5, HBD 2, PSA 80.95, QED 0.52
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccc(Cl)cc21
InChIKey: VCZQSUBZCZZLAX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.98, ALogP 3.98, HBA 6, HBD 2, PSA 84.19, QED 0.44
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21
InChIKey: WMGGYIKBPUVPFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 388.43, ALogP 2.79, HBA 6, HBD 2, PSA 93.84, QED 0.56
Compound (SMILES): C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIKey: ZHMXXVNQAFCXKK-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.57, ALogP 3.89, HBA 6, HBD 2, PSA 84.19, QED 0.46
Compound (SMILES): C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIKey: ZHMXXVNQAFCXKK-KRWDZBQOSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.57, ALogP 3.89, HBA 6, HBD 2, PSA 84.19, QED 0.46
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC(C)(C)CNC4=O)nc2ccccc21
InChIKey: LQZKYXLZCLMOGP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.59, ALogP 3.96, HBA 6, HBD 2, PSA 84.19, QED 0.44
Compound (SMILES): NNc1nc2ccccc2s1
InChIKey: JYSUYJCLUODSLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 165.22, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.5
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)OCC/C=C/CN(C)Cc1cccc(c1)N2
InChIKey: RPAYUDDKBDJILL-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.5, ALogP 4.97, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2nc(nc3[nH]cnc23)Nc2cccc(c2)C1
InChIKey: IADKHXRZAFUCSV-NSCUHMNNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.5, ALogP 4.53, HBA 6, HBD 2, PSA 78.96, QED 0.41
Compound (SMILES): Oc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3[nH]cnc23)cc1
InChIKey: DVJXBMQCLHDFIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)CN)c3)nc3[nH]cnc23)cc1OC
InChIKey: ZHOWANFERDNTSO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.45, ALogP 2.68, HBA 8, HBD 4, PSA 140.07, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DNTVJEMGHBIUMW-IBGZPJMESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: RSJWMKGJEAKNNJ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.47, ALogP 5.02, HBA 5, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): CCCC(Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JZRVULXACDFRFB-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R
Measurement: Ki = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 474.48, ALogP 5.05, HBA 5, HBD 3, PSA 96.25, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ZBMZGBGZOQFXEP-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 528.45, ALogP 5.59, HBA 5, HBD 3, PSA 96.25, QED 0.3
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)C2CCCC2)cc1
InChIKey: VERXBCYVZFLZNT-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]GLP-1 from human GLP1R
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 500.52, ALogP 5.44, HBA 5, HBD 3, PSA 96.25, QED 0.36
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C3CCCNC3)C2)c2ccccc21
InChIKey: ABNVVKAVWJYHCL-OPEAARRCSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.52, ALogP 3.66, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): O=C(c1cc2ccc(F)cc2[nH]1)N1C[C@]2(CCN(C3CCNC3)C2)c2ccccc21
InChIKey: FTHSNABZISUYPK-VCUSLETLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.49, ALogP 3.27, HBA 3, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccccc5[nH]4)c4ccccc43)C2)CN1
InChIKey: XXRJWFOMOOANJW-MKBNCEHSSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.55, ALogP 3.91, HBA 3, HBD 2, PSA 51.37, QED 0.67
Compound (SMILES): C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1
InChIKey: MYPHZBOANNRFAS-JTPVZTEWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.54, ALogP 4.05, HBA 3, HBD 2, PSA 51.37, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1
InChIKey: HGBZKLOZYQAERY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.48, ALogP 2.98, HBA 8, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1
InChIKey: KZKAHLUAYFSINX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.47, ALogP 4, HBA 8, HBD 2, PSA 101.54, QED 0.43
Compound (SMILES): Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1
InChIKey: NWYFEBANPAQUIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 2.63, HBA 8, HBD 3, PSA 110.33, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO)n3)c2)CC1
InChIKey: QQIWAVQDVGCCQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.5, ALogP 2.43, HBA 9, HBD 3, PSA 121.77, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCOC4CCCCO4)n3)c2)CC1
InChIKey: QSICZEGMHLTDAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.62, ALogP 3.98, HBA 10, HBD 2, PSA 120, QED 0.36