lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCS(=O)(=O)N2CCC[C@H]2C(=O)NO)cc1
InChIKey: BLXHYKZAZZIQOC-ZDUSSCGKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.39, ALogP 0.54, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc(Oc2ccccc2)cc1)NO
InChIKey: JXZUMXBHWMKALL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.4, ALogP 1.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccc(Oc2ccccc2)cc1
InChIKey: PLJKONSYASWBHO-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.46, ALogP 2.32, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): O=C(O)CNS(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: AMHJUVNJSCPYSD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 319.38, ALogP 1.9, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: UIMOJSHBVUUXAE-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 374.46, ALogP 2.2, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc2c(c1)OCO2)NO
InChIKey: AQWIHDVVCANJLS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 302.31, ALogP -0.62, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc2c(c1)OCO2
InChIKey: XYXRFODFDUOQKS-NSHDSACASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 342.37, ALogP 0.26, HBA 6, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc(Cl)s1)NO
InChIKey: DOZFSSIRRROWRF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.77, ALogP 0.37, HBA 5, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(O)CNS(=O)(=O)CCc1ccc(Cl)s1
InChIKey: OEXQBZKLEMTXMU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 283.76, ALogP 0.95, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc(Cl)s1
InChIKey: YJKZJSXUMXIJNB-VIFPVBQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.84, ALogP 1.24, HBA 5, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIKey: UYVXUYVAIIWBSW-LURJTMIESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 295.77, ALogP 1.64, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIKey: ZCJZKKNGIRKQDZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.46, ALogP 6.83, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): Cc1cc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc(C)c1Oc1ccccc1
InChIKey: ZHHCFYMIQHXBFC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.41, ALogP 6.15, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): Cc1cc(Oc2ccccc2)c(C(C)C)cc1-c1cc(C(=O)O)c2cc(F)ccc2n1
InChIKey: KOLKCHJGWGJCTG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.46, ALogP 6.96, HBA 3, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(Cl)cc12
InChIKey: NPMGPHKLPREXTE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.81, ALogP 6.05, HBA 3, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(F)cc12
InChIKey: OOWRVCMHHDPFOK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 359.36, ALogP 5.53, HBA 3, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): CN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21
InChIKey: SIJOROVRMMKDAO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.9, ALogP 4.19, HBA 4, HBD 1, PSA 48.72, QED 0.69
Compound (SMILES): C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21
InChIKey: XBBIPFACLROYIA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.94, ALogP 4.75, HBA 4, HBD 1, PSA 48.72, QED 0.6
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC1CC1
InChIKey: RNMFRPXZTMBUSM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.97, ALogP 4.97, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F
InChIKey: QXQMRAROSYXRCW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 457.91, ALogP 4.83, HBA 4, HBD 1, PSA 48.72, QED 0.61
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccn1
InChIKey: BPZRWYHATAWWSF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 484.99, ALogP 5.16, HBA 5, HBD 1, PSA 61.61, QED 0.43
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1Br
InChIKey: NSLGZLPTXLKHAV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.9, ALogP 6.52, HBA 4, HBD 1, PSA 48.72, QED 0.31
Compound (SMILES): O=C1Nc2ccc(C3CCNCC3)cc2Cc2cc(-c3ccc(Cl)cc3)oc21
InChIKey: RDLGFGGONWCSDW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.89, ALogP 5.22, HBA 3, HBD 2, PSA 54.27, QED 0.63
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(C4CCNCC4)cc2C3)cc1
InChIKey: KZYAIFYHLSZDDZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.45, ALogP 4.44, HBA 4, HBD 2, PSA 78.06, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cccc(F)c2)c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: CJKPHLQODPUGAH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 568.65, ALogP 6.79, HBA 5, HBD 1, PSA 72.51, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncc(F)c2)c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: VLXNAWWKDVUEPE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 569.64, ALogP 6.18, HBA 6, HBD 1, PSA 85.4, QED 0.27
Compound (SMILES): COc1cc(-c2ccccc2CN2C(=O)c3oc(-c4ccc(Cl)cc4)cc3Cc3cc(N4CCNCC4)ccc32)ccn1
InChIKey: WGMIYGDWZXOMOW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 591.11, ALogP 6.83, HBA 6, HBD 1, PSA 70.84, QED 0.23
Compound (SMILES): COc1cncc(-c2ccccc2CN2C(=O)c3oc(-c4ccc(C#N)cc4)cc3Cc3cc(N4CCNCC4)ccc32)c1
InChIKey: JSGDYRNNHHJYEH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 581.68, ALogP 6.05, HBA 7, HBD 1, PSA 94.63, QED 0.26
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1ccncc1
InChIKey: MPRLYSREXMUHKP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cccnc2)c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: KYNBQJNSKSZBTG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.65, ALogP 6.04, HBA 6, HBD 1, PSA 85.4, QED 0.29
Compound (SMILES): COc1ncccc1-c1ccccc1CN1C(=O)c2oc(-c3ccc(C#N)cc3)cc2Cc2cc(N3CCNCC3)ccc21
InChIKey: NCJWOQTWADZUFB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 581.68, ALogP 6.05, HBA 7, HBD 1, PSA 94.63, QED 0.26
Compound (SMILES): COc1ccncc1-c1ccccc1CN1C(=O)c2oc(-c3ccc(C#N)cc3)cc2Cc2cc(N3CCNCC3)ccc21
InChIKey: CSBGNVBFRVOCQG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 581.68, ALogP 6.05, HBA 7, HBD 1, PSA 94.63, QED 0.26
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cncnc1
InChIKey: DUPVSFMZABNMJA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 562.07, ALogP 6.22, HBA 6, HBD 1, PSA 74.5, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncnc2)c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: LEXOCJKTBRIGNK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human THP1 cells assessed as phosphorylation of HSP27 at serine78 after 60 mins
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 552.64, ALogP 5.44, HBA 7, HBD 1, PSA 98.29, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncnc2)c2ccc(C4CCNCC4)cc2C3)cc1
InChIKey: BILSXWZYSWWEFT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.65, ALogP 6.49, HBA 6, HBD 1, PSA 95.05, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncnc2)c2ccc(C4CCNCC4)cc2C3(F)F)cc1
InChIKey: OBUSIIKBWCHMIA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.63, ALogP 7.04, HBA 6, HBD 1, PSA 95.05, QED 0.24
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2-c2ccncc2)c1
InChIKey: MQMPXSFPENXIAB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.48, ALogP 4.85, HBA 3, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(C3=CCOCC3)[nH]2)cc1
InChIKey: GKDZPOYCEMCTRX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 382.46, ALogP 4.42, HBA 3, HBD 1, PSA 60.97, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2C2=CCOCC2)c1
InChIKey: YICIDIWXXPLPQY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 2539 nM (pChEMBL 5.590000152587891)
Descriptors: MW 378.5, ALogP 4.59, HBA 3, HBD 1, PSA 60.97, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)c1
InChIKey: QEXCGBIQJWBHDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant GST-tagged p38alpha MAP kinase (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 347.37, ALogP 5.39, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1cccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)c1
InChIKey: SAVNTIGFSBRMSL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 329.38, ALogP 5.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccncc2)c1
InChIKey: YYJPOMCMGUTTHB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 327.39, ALogP 4.82, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)c1
InChIKey: FSSVIZLKIGCSBI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 379.44, ALogP 6.41, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): O=C(O)CC1CCN(c2nc(-c3ccccc3)nc3c2CSC3)CC1
InChIKey: RDWNRUZHWZGFHX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.46, ALogP 3.58, HBA 5, HBD 1, PSA 66.32, QED 0.9
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CSC3)cc1
InChIKey: NBLRKWUABXQBSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 363.44, ALogP 4.26, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): O=C(O)CC1CCN(c2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1
InChIKey: KENBVRJGZPLQEH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.46, ALogP 2.26, HBA 6, HBD 1, PSA 100.46, QED 0.86
Compound (SMILES): O=C(O)CN1CCN(c2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1
InChIKey: BWRKSSVDYYDCFK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.45, ALogP 0.78, HBA 7, HBD 1, PSA 103.7, QED 0.82
Compound (SMILES): O=C(O)CN1CCC(Nc2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1
InChIKey: NGZJGIMXWDOCJU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.48, ALogP 1.53, HBA 7, HBD 2, PSA 112.49, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)cc1
InChIKey: ISUVOYCRPLEUKP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.44, ALogP 2.94, HBA 6, HBD 2, PSA 109.25, QED 0.68
Compound (SMILES): O=C(O)Cc1cccc(Nc2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)c1
InChIKey: KBGQHSSMWQBTKL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.44, ALogP 2.94, HBA 6, HBD 2, PSA 109.25, QED 0.68
Compound (SMILES): O=C(O)CCc1ccc(Nc2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)cc1
InChIKey: CYYQJYKSCWJWCW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.47, ALogP 3.33, HBA 6, HBD 2, PSA 109.25, QED 0.64
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCC3)cc1
InChIKey: CGBXBUBISICLAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 345.4, ALogP 4, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCCC3)cc1
InChIKey: ROFPRJBLRBBBHM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 359.43, ALogP 4.39, HBA 4, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2COC3)cc1
InChIKey: GPNXISRKJBWIQC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.37, ALogP 3.54, HBA 5, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: OZPGHGTUKSZMER-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 355.4, ALogP 4.67, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3sccc23)cc1
InChIKey: PFQKDDOXZWAJTG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.43, ALogP 4.73, HBA 5, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2SCCC3)cc1
InChIKey: IUDNSMYYWXWADB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 377.47, ALogP 4.55, HBA 5, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccsc45)cnn3c2)cc1
InChIKey: IYOTVZSFTHIXBA-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 4571 nM (pChEMBL 5.340000152587891)
Descriptors: MW 358.43, ALogP 4.68, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): c1cc(N2CCOCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WCDLCPLAAKUJNY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.39, ALogP 2.62, HBA 6, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): Clc1cc(-c2cnn3cc(-c4ccc(N5CCOCC5)cc4)cnc23)ccn1
InChIKey: OBHNWKOQLJZZQW-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.86, ALogP 3.95, HBA 6, HBD 0, PSA 55.55, QED 0.49
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCOCC6)cc5)cnc34)ccnc2c1
InChIKey: SZVLDZCYMADNPG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 407.48, ALogP 4.45, HBA 6, HBD 0, PSA 55.55, QED 0.44
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCOCC6)cc5)cnc34)csc2c1
InChIKey: BRTTWVQRKMPQGY-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 412.52, ALogP 5.11, HBA 6, HBD 0, PSA 42.66, QED 0.41
Compound (SMILES): c1cc(N2CCNCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WMTXIPYJYDISKM-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 2.2, HBA 6, HBD 2, PSA 74.14, QED 0.6
Compound (SMILES): Clc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: HYXWNQUIORDRPW-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 390.88, ALogP 3.52, HBA 6, HBD 1, PSA 58.35, QED 0.54
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: WLXBZZLKNLKRKJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 μM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 μM ATP and test compounds.
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 355.45, ALogP 3.47, HBA 5, HBD 1, PSA 45.46, QED 0.61
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: BBDGBGOVJPEFBT-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin)
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)csc2c1
InChIKey: WWJXFRWWRLRVCD-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.53, ALogP 4.69, HBA 6, HBD 1, PSA 45.46, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc(Cl)c5)cnn4c3)cc2)CC1
InChIKey: LTJBLZWXRYFCGB-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.91, ALogP 3.86, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cc2)CC1
InChIKey: XBGWAKUQSRNWMA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 420.52, ALogP 4.36, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: JMIFGARJSWXZSH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 in presence of (33P)gamma ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.45, ALogP 5.4, HBA 5, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1
InChIKey: IIYOBXCNRFSCBH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.31, ALogP 2.79, HBA 5, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCC4(CC3)OCCO4)c3ccccc3n2)cc1
InChIKey: ICLBAZDUNRCWOX-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.56, ALogP 4.91, HBA 6, HBD 0, PSA 53.05, QED 0.49
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(C)C)c3ccccc3n2)cc1.Cl
InChIKey: PTKMRPIVNMFVGV-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.63, HBA 4, HBD 0, PSA 34.59, QED 0.59
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN)c3ccccc3n2)cc1
InChIKey: XOHREZSCTKUJSL-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.41, ALogP 4.03, HBA 4, HBD 1, PSA 57.37, QED 0.71
Compound (SMILES): CCCOc1ccc(-c2cc(OC(C)CN(C)C)c3ccccc3n2)cc1.Cl
InChIKey: BTUQTOUHLMONJA-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 364.49, ALogP 5.02, HBA 4, HBD 0, PSA 34.59, QED 0.56
Compound (SMILES): CCCOc1ccc(-c2cc(OCC(C)N(C)C)c3ccccc3n2)cc1.Cl
InChIKey: XWQPEXKGPORFSO-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.49, ALogP 5.02, HBA 4, HBD 0, PSA 34.59, QED 0.56
Compound (SMILES): CCCOc1ccc(-c2cc(OC3CCCN(C)C3)c3ccccc3n2)cc1
InChIKey: HNIVZSPJDGQTAC-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.5, ALogP 5.16, HBA 4, HBD 0, PSA 34.59, QED 0.59
Compound (SMILES): CCCOc1ccc(-c2cc(OC3CN4CCC3CC4)c3ccccc3n2)cc1
InChIKey: AHGLUEPIZNYSLG-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 388.51, ALogP 5.16, HBA 4, HBD 0, PSA 34.59, QED 0.58
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(C(C)C)C(C)C)c3ccccc3n2)cc1
InChIKey: RRXLQHPMLAUTMT-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 406.57, ALogP 6.19, HBA 4, HBD 0, PSA 34.59, QED 0.4
Compound (SMILES): CCCOc1ccc(-c2cc(OCCCN(C)C)c3ccccc3n2)cc1.Cl
InChIKey: VILOJJFTUVCXAO-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 364.49, ALogP 5.02, HBA 4, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: UEZMZCBRXXSOOV-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 392.5, ALogP 4.4, HBA 5, HBD 0, PSA 43.82, QED 0.57
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCC3)c3ccccc3n2)cc1
InChIKey: HXFPZPVIIRPSQK-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 376.5, ALogP 5.17, HBA 4, HBD 0, PSA 34.59, QED 0.54
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3ccccc3n2)cc1
InChIKey: BLMPACROGUYHJS-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.55, ALogP 5.95, HBA 4, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccccc3n2)cc1
InChIKey: ROCJDAJZZGHXSJ-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 391.52, ALogP 3.97, HBA 5, HBD 1, PSA 46.62, QED 0.63
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: UMSINTKYESFRGS-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 405.54, ALogP 4.32, HBA 5, HBD 0, PSA 37.83, QED 0.56