lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ZNLCRBCFRLCIFE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: NITQLIXLGAITMS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.97, ALogP 4.92, HBA 7, HBD 1, PSA 84.65, QED 0.44
Compound (SMILES): COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: GOPIWDNWGISYQK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.93, ALogP 4.66, HBA 7, HBD 2, PSA 76.37, QED 0.48
Compound (SMILES): COc1cc(N2CCNC(=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: MMJIWYMCQKGGQO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.9, ALogP 3.13, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): COc1cc(N2CCCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RAERRSSVTUGVTR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.98, ALogP 4.26, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RNGFVIWQFGXUID-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.97, ALogP 4.59, HBA 8, HBD 1, PSA 93.88, QED 0.42
Compound (SMILES): COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: DVNORHCAMSIRBE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.93, ALogP 4.33, HBA 8, HBD 2, PSA 85.6, QED 0.45
Compound (SMILES): COc1cc(OC2CN(C(C)=O)C2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: HNUMAQXJLHNFCC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.91, ALogP 3.81, HBA 8, HBD 1, PSA 93.88, QED 0.46
Compound (SMILES): COc1cc(OC2CNC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: VUOFCNLYVCPXKQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.88, ALogP 3.55, HBA 8, HBD 2, PSA 85.6, QED 0.49
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RRYPNJCEIBUACP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.9, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.51
Compound (SMILES): COc1cc(CN2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: NXQPJQJTOHVJDX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.93, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.47
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: XLQYDTARIGTHOY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.91, ALogP 3.67, HBA 8, HBD 1, PSA 93.88, QED 0.48
Compound (SMILES): COc1cc(CC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: SNUYAPYTXROTFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 478.94, ALogP 3.6, HBA 8, HBD 1, PSA 93.88, QED 0.45
Compound (SMILES): COc1cc(C(CO)CO)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: IYWMYJHOIKQQFA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.88, ALogP 3.27, HBA 8, HBD 3, PSA 104.8, QED 0.42
Compound (SMILES): COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: PGKJSVHLRWKLSO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.96, ALogP 3.37, HBA 9, HBD 2, PSA 88.84, QED 0.45
Compound (SMILES): COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: BNYVDZKAMFHMIE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 16.82 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.01, ALogP 3.08, HBA 10, HBD 2, PSA 100.28, QED 0.38
Compound (SMILES): COc1cc(N2CC3COCC(C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: LYHJDICGPZUYSN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.96, ALogP 3.37, HBA 9, HBD 2, PSA 88.84, QED 0.45
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: WDDCSCYJPKDFON-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.92, ALogP 3.61, HBA 8, HBD 2, PSA 79.61, QED 0.5
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: JEFFNXSQZCCYRI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.97, ALogP 3.31, HBA 9, HBD 2, PSA 91.05, QED 0.42
Compound (SMILES): COc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: KUSDVYURZLMGDW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.03, ALogP 3.41, HBA 9, HBD 1, PSA 91.13, QED 0.4
Compound (SMILES): COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: UCAMAKXQBMFBLP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 542.07, ALogP 3.36, HBA 10, HBD 1, PSA 104.96, QED 0.36
Compound (SMILES): COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ITFNJBROEOCSOJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.01, ALogP 3.28, HBA 9, HBD 1, PSA 104.96, QED 0.42
Compound (SMILES): COC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1
InChIKey: ITFHIAOKCYYBNR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.96, ALogP 4.09, HBA 9, HBD 1, PSA 97.12, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(N)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: AFEDHDLLXVXFNK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.94, ALogP 3.4, HBA 8, HBD 2, PSA 113.91, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(=O)N(C)C)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: KJIIHQMAERQPHW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507, ALogP 4, HBA 8, HBD 1, PSA 91.13, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: IWQGPODHFRYDTL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.96, ALogP 2.84, HBA 9, HBD 2, PSA 108.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RYSJYSNSALLKRM-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.98, ALogP 3.23, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@@H](C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RYSJYSNSALLKRM-MRXNPFEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.98, ALogP 3.23, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)CN)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: YCVCMJDYPSNZTE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.97, ALogP 2.8, HBA 9, HBD 2, PSA 113.91, QED 0.42
Compound (SMILES): CNCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(OC)c2)CC1
InChIKey: GDOFSSKHUKPELW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507, ALogP 3.06, HBA 9, HBD 2, PSA 99.92, QED 0.39
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RBHXOMJETACHEF-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507, ALogP 3.19, HBA 9, HBD 2, PSA 113.91, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: RBHXOMJETACHEF-MRXNPFEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507, ALogP 3.19, HBA 9, HBD 2, PSA 113.91, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ZLAQCBNGRIXMFQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): COc1ccc(N2CCNCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: SULXDXZNCPQTOL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.92, ALogP 3.61, HBA 8, HBD 2, PSA 79.61, QED 0.5
Compound (SMILES): COc1ccc(N2CCOCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: ORHPKBJEHAMSFA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 436.9, ALogP 4.03, HBA 8, HBD 1, PSA 76.81, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCOCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: VJZZBIGBOAIJJM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of IGFR1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.91, ALogP 3.67, HBA 8, HBD 1, PSA 93.88, QED 0.48
Compound (SMILES): O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12
InChIKey: LSQFFRJLLOWWOG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.48, ALogP 4.16, HBA 5, HBD 1, PSA 58.22, QED 0.57
Compound (SMILES): Cc1cc(-c2cc3c(=O)[nH]cc(-c4cccc(NS(C)(=O)=O)c4)c3s2)ccn1
InChIKey: QXYCBGLMDWLKAR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.51, ALogP 4, HBA 5, HBD 2, PSA 91.92, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1
InChIKey: KIXOBYUEJWGOEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length His-tagged GSK3-beta expressed in baculovirus by alphaLISA assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.52, ALogP 4.17, HBA 5, HBD 3, PSA 107.71, QED 0.39
Compound (SMILES): O=c1[nH]cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3cn[nH]c3)cc12
InChIKey: VBVQRWCLJVUBMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length His-tagged GSK3-beta expressed in baculovirus by alphaLISA assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 378.46, ALogP 3.48, HBA 5, HBD 2, PSA 74.01, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc2c1=O
InChIKey: WVLBSRCGDXMGGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length His-tagged GSK3-beta expressed in baculovirus by alphaLISA assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.51, ALogP 4.17, HBA 6, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc(N3CCOCC3)cc2)c2sc(-c3ccncc3)cc12
InChIKey: RELLACPMNKFOEB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length His-tagged GSK3-beta expressed in baculovirus by alphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 4.87, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1
InChIKey: QTMWRIBZHAYRNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.37, ALogP 4.33, HBA 4, HBD 1, PSA 69.54, QED 0.59
Compound (SMILES): O=c1[nH]cc(-c2ccc3c(c2)OCCO3)c2sc(-c3ccncc3)cc12
InChIKey: ZPWUMOCCPBUNND-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 362.41, ALogP 4.09, HBA 5, HBD 1, PSA 64.21, QED 0.58
Compound (SMILES): N#CCc1cccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1
InChIKey: PIVLHBNDKATOGM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.41, ALogP 4.38, HBA 4, HBD 1, PSA 69.54, QED 0.6
Compound (SMILES): O=c1[nH]cc(-c2cccc(Cl)n2)c2sc(-c3ccncc3)cc12
InChIKey: XLLVPOMMEDHXJQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.81, ALogP 4.37, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: HRLAEVMLTWVMMY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 335.41, ALogP 4.25, HBA 5, HBD 1, PSA 69.54, QED 0.6
Compound (SMILES): COCc1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: OLSJFKRZJSIFMG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.43, ALogP 4.47, HBA 4, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1
InChIKey: QNFNNVQKMNFIAM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.42, ALogP 4.11, HBA 5, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: WEPVISFEMWVLFZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.39, ALogP 4.47, HBA 4, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: ZFDGLPAZDWZCFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 375.45, ALogP 4.02, HBA 4, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12
InChIKey: ZFBKXLJPSOHGSJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in baculovirus by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 355.42, ALogP 4.87, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1
InChIKey: CAOCHWFVLJETKN-SADTYBKJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.45, ALogP 3.34, HBA 6, HBD 1, PSA 106.97, QED 0.74
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(C3CCNCC3)ccc12
InChIKey: ZULCNSCDKKCPSI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.47, ALogP 4.21, HBA 4, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCNCC3)ccc12
InChIKey: FYQZFEWDWQJWRB-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 324.45, ALogP 3.16, HBA 5, HBD 1, PSA 33.09, QED 0.75
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(C3=CCNCC3)ccc12
InChIKey: ZPDGZKULFKIAEJ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.45, ALogP 4.12, HBA 4, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(-c3ccncc3)ccc12
InChIKey: NKUZUVBGIYSYCQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.42, ALogP 4.81, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CC4CC3CN4)ccc12
InChIKey: APSCWJDGECPZFG-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.46, ALogP 3.3, HBA 5, HBD 1, PSA 33.09, QED 0.74
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(OC3CCNCC3)ccc12
InChIKey: KJTKWSSZJXVTMQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.46, ALogP 3.88, HBA 5, HBD 1, PSA 39.08, QED 0.73
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(OCC3CCNCC3)ccc12
InChIKey: BPOPTLDGNGXRCF-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 353.49, ALogP 4.13, HBA 5, HBD 1, PSA 39.08, QED 0.7
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCCNC3)ccc12
InChIKey: CIYHEMXGQAGSSF-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.49, ALogP 3.69, HBA 5, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNC3)ccc12
InChIKey: FKDWBTOUGABYNU-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.46, ALogP 3.3, HBA 5, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CNC3)ccc12
InChIKey: OVMCJZIYPZWKSP-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 338.44, ALogP 2.91, HBA 5, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)CC3CCNCC3)ccc12
InChIKey: POSJJEIVEJFHLW-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.52, ALogP 4.08, HBA 5, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)CCN3CCNCC3)ccc12
InChIKey: NSHVDBCPOQJLDG-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.53, ALogP 2.98, HBA 6, HBD 2, PSA 62.19, QED 0.63
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12
InChIKey: WEKPXLRLBNJBOA-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.59, ALogP 3.62, HBA 6, HBD 1, PSA 36.33, QED 0.67
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)C4CCNCC4)CC3)ccc12
InChIKey: AIVDLMNZRPZINH-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 435.6, ALogP 3.4, HBA 6, HBD 1, PSA 53.4, QED 0.64
Compound (SMILES): CSc1nn(-c2ccccc2)c2c(C3=CCNCC3)cccc12
InChIKey: UYHHORGXYJWVPD-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 321.45, ALogP 4.12, HBA 4, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): CSc1nn(-c2ccccc2)c2c(OC3CCNCC3)cccc12
InChIKey: YKXVHUMIOCJOMZ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.46, ALogP 3.88, HBA 5, HBD 1, PSA 39.08, QED 0.73
Compound (SMILES): CSc1nn(-c2ccccc2)c2c(OCC3CCNCC3)cccc12
InChIKey: YIQJEQUHYULZCI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.49, ALogP 4.13, HBA 5, HBD 1, PSA 39.08, QED 0.7
Compound (SMILES): CSc1nn(-c2cccc(F)c2)c2cc(C3=CCNCC3)ccc12
InChIKey: BHFXIDWQKHRXDC-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 339.44, ALogP 4.26, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CSc1nn(-c2ccc(F)cc2)c2cc(C3=CCNCC3)ccc12
InChIKey: UBRBWTYCZSKZLM-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.44, ALogP 4.26, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CSc1nn(-c2cccc(C)c2)c2cc(C3=CCNCC3)ccc12
InChIKey: NOQBAUMSUUEQPE-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.48, ALogP 4.43, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CSc1nn(-c2ccc(C)cc2)c2cc(C3=CCNCC3)ccc12
InChIKey: SESDCSYISZDSGQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.48, ALogP 4.43, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): COc1ccc(-n2nc(SC)c3ccc(C4=CCNCC4)cc32)cc1
InChIKey: QUVKTRFGMBUQQH-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 351.48, ALogP 4.13, HBA 5, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): CSc1nn(-c2ccc([N+](=O)[O-])cc2)c2cc(C3=CCNCC3)ccc12
InChIKey: PZHRDVMZPZZFGN-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.45, ALogP 4.03, HBA 6, HBD 1, PSA 72.99, QED 0.43
Compound (SMILES): CSc1nn(-c2ccc(N)cc2)c2cc(C3=CCNCC3)ccc12
InChIKey: FWXOAZAZUWTCQQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.46, ALogP 3.71, HBA 5, HBD 2, PSA 55.87, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCNCC3)ccc12
InChIKey: IJXVCBFUFHZBRC-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.39, ALogP 2.74, HBA 4, HBD 1, PSA 33.09, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c2cc(N3CCC(N4CCNCC4)CC3)ccc12
InChIKey: LFFBXLJPLWVFOQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 375.52, ALogP 3.21, HBA 5, HBD 1, PSA 36.33, QED 0.76
Compound (SMILES): COc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12
InChIKey: BTTVJKUPEPLYOO-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.52, ALogP 2.91, HBA 6, HBD 1, PSA 45.56, QED 0.74
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCNCC3)ccc12
InChIKey: PZZSAGCCWWPBMQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 306.41, ALogP 3, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12
InChIKey: RUYVRSXFFQDHTI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 389.55, ALogP 3.46, HBA 5, HBD 1, PSA 36.33, QED 0.74
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCNC(C)C3)ccc12
InChIKey: NGWBKDMZOXFJRE-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 320.44, ALogP 3.39, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(C)CC3)ccc12
InChIKey: NTGSZZBWOJHHFG-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 320.44, ALogP 3.34, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(CC)CC3)ccc12
InChIKey: QQRBENGNGFOSIT-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 334.47, ALogP 3.73, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CC4CNCC4C3)ccc12
InChIKey: JRGJWNYNELQBIY-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 332.45, ALogP 3.24, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNC4)CC3)ccc12
InChIKey: VDYDBNQZHKYZSK-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.52, ALogP 3.07, HBA 5, HBD 1, PSA 36.33, QED 0.76
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(c4ccncc4)CC3)ccc12
InChIKey: XLKKASACQYNDAV-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.5, ALogP 4.31, HBA 5, HBD 0, PSA 37.19, QED 0.53
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(-c3ccc(N4CCNCC4)cc3)ccc12
InChIKey: XWRIHDXIHXAJHC-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.51, ALogP 4.66, HBA 4, HBD 1, PSA 33.09, QED 0.56
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(NC(=O)c3cccc(C(=N)N)c3)ccc12
InChIKey: HMHONCLSBVJWLY-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 383.46, ALogP 4.12, HBA 4, HBD 3, PSA 96.79, QED 0.36
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(NC(=O)c3ccc4nc[nH]c4c3)ccc12
InChIKey: YCMJMIYGGKQKMY-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 381.44, ALogP 4.72, HBA 4, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): Cn1nc(-c2ccccc2)c2cc(N3CCNCC3)ccc21
InChIKey: HYGILQXDORUGNM-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.39, ALogP 2.65, HBA 4, HBD 1, PSA 33.09, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C3CCNCC3)[nH]c(=O)c12
InChIKey: JWKYRSMUOWJYTD-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 309.37, ALogP 1.88, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CCc1nc(-c2ccccc2)n2cc(N3CCNCC3)ccc12
InChIKey: JTZKJXSPRHRGPU-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.41, ALogP 2.97, HBA 4, HBD 1, PSA 32.57, QED 0.81
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc5ccccn45)n3)cc2)CC1
InChIKey: CCEAKNFETFDIHE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.49, ALogP 3.2, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(-c2cnc3ccccn23)n1
InChIKey: TVELTFUDLWTOQQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 443.51, ALogP 3.21, HBA 8, HBD 1, PSA 87.89, QED 0.51
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1
InChIKey: YBJHTHAFJHFCAF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.5, ALogP 3.35, HBA 8, HBD 1, PSA 87.89, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Br)c(-c2cnc3ccccn23)n1
InChIKey: UBHVSGGXYKHEIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.41, ALogP 3.97, HBA 8, HBD 1, PSA 87.89, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C)c(-c2cnc3ccccn23)n1
InChIKey: HXLFOHIDCPNVHE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.54, ALogP 3.52, HBA 8, HBD 1, PSA 87.89, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc3ccccn23)n1
InChIKey: JSPJZRZQPACRSQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.51, ALogP 4.23, HBA 8, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(OC)c(-c2cnc3ccccn23)n1
InChIKey: SVCOVGATBWDHBS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.54, ALogP 3.22, HBA 9, HBD 1, PSA 97.12, QED 0.46
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C#N)c(-c2cnc3ccccn23)n1
InChIKey: YBSJMSSCZQIUNY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 468.52, ALogP 3.08, HBA 9, HBD 1, PSA 111.68, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1
InChIKey: VOSCTWFEMFHHLL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.95, ALogP 4, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C)cccn23)n1
InChIKey: GHQJVVGAJQKDIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.98, ALogP 4.17, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(OC)cccn23)n1
InChIKey: MAMCKHRKAMEQIM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.98, ALogP 3.87, HBA 9, HBD 1, PSA 97.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(N)cccn23)n1
InChIKey: HLFZUDVNWAHZBU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.97, ALogP 3.45, HBA 9, HBD 2, PSA 113.91, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(CO)cccn23)n1
InChIKey: IAWVCLZSKWUVAQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 507.98, ALogP 3.36, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C#N)cccn23)n1
InChIKey: VSMZAXSKFFHBJF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.97, ALogP 3.74, HBA 9, HBD 1, PSA 111.68, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(F)ccn23)n1
InChIKey: IHWMYKUSPDQHOB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.95, ALogP 4, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(C)ccn23)n1
InChIKey: SDUYCSAXQCRGNJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.98, ALogP 4.17, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1ccn2c(-c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)ncc3Cl)cnc2c1
InChIKey: HQWMHIYZVJUHKF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.98, ALogP 3.87, HBA 9, HBD 1, PSA 97.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(CO)ccn23)n1
InChIKey: PZENQMNWRNEQGA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 507.98, ALogP 3.36, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: MVMUALCRWZYTQR-LJQANCHMSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 516.63, ALogP -0.55, HBA 6, HBD 8, PSA 216.14, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: GMDXFLHYFNALDU-WUFINQPMSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 652.77, ALogP 1.65, HBA 8, HBD 7, PSA 212.8, QED 0.06
Compound (SMILES): N=C(N)NCCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BLGLANVTAVMSKF-PKTZIBPZSA-N
Target: Transmembrane protease serine 11D (SINGLE PROTEIN), Homo sapiens
UniProt: O60235
Assay: Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 570.72, ALogP 0.72, HBA 6, HBD 7, PSA 207.35, QED 0.1