SCHEMBL545381

SCHEMBL545381

CC(C)(C)OC(=O)NCc1cc(N)ccc1F

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KDM4A O75164 1/20 0.43
IDO1 P14902 2/20 0.40
JAK2 O60674 1/20 0.40
JAK1 P23458 1/20 0.40
GRM2 Q14416 1/20 0.40
KCNA5 P22460 1/20 0.40
CTSS P25774 1/20 0.40
CTSK P43235 1/20 0.40
EPHX2 P34913 1/20 0.40
NR1H4 Q96RI1 1/20 0.40
GLS O94925 1/20 0.40
RIPK1 Q13546 1/20 0.39
HDAC1 Q13547 1/20 0.39
AAK1 Q2M2I8 1/20 0.38
AKR1B1 P15121 1/20 0.38
BRD4 O60885 1/20 0.38

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4597727 0.89 AKR1B1 (0.46) KDM4AIDO1GRM2KCNA5EPHX2
SCHEMBL31156791 0.86 NQO2 (0.49) IDO1BRD4
SCHEMBL18041423 0.86 NQO2 (0.49) IDO1BRD4
SCHEMBL23762070 0.86 KCNA5 (0.46) KDM4AIDO1GRM2KCNA5EPHX2
SCHEMBL29350331 0.86 KDM4A (0.45) KDM4AIDO1KCNA5EPHX2NR1H4
SCHEMBL12330489 0.86 KDM4A (0.45) KDM4AIDO1KCNA5EPHX2NR1H4
SCHEMBL654820 0.86 KDM4A (0.45) KDM4AIDO1KCNA5EPHX2NR1H4
SCHEMBL13104124 0.84 KDM4A (0.44) KDM4AIDO1JAK2JAK1KCNA5
SCHEMBL24885830 0.84 NQO2 (0.49) KDM4AJAK2JAK1KCNA5CTSS
SCHEMBL12206607 0.84 KDM4A (0.41) KDM4AIDO1JAK2JAK1GRM2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2170834-B1 INDAZOLES, BENZISOXAZOLES AND BENZISOTHIAZOLES AS INHIBITORS OF PROTEIN KINASES ABBVIE INC (US) 2014-01-08 EP disclosed
US-8110572-B2 Inhibitors of protein kinases ABBOTT LABORATORIES (US) 2012-02-07 US disclosed
US-20120015961-A1 ISOTHIOUREA DERIVATIVES OR ISOUREA DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2012-01-19 US disclosed
EP-2170834-A1 INDAZOLES, BENZISOXAZOLES AND BENZISOTHIAZOLES AS INHIBITORS OF PROTEIN KINASES Abbott Laboratories (US) 2010-04-07 EP disclosed
US-20090054430-A1 Inhibitors of Protein Kinases ABBOTT LABORATORIES (US) 2009-02-26 US disclosed
WO-2009012312-A1 INDAZOLES, BENZISOXAZOLES AND BENZISOTHIAZOLES AS INHIBITORS OF PROTEIN KINASES ABBOTT LABORATORIES (US) 2009-01-22 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120015961-A1 ISOTHIOUREA DERIVATIVES OR ISOUREA DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY BACE1, BACE2, APP KDM4A 2399/4885IDO1 2992/4885JAK2 4264/4885
US-20090054430-A1 Inhibitors of Protein Kinases AURKC, AURKB, PLK1 KDM4A 2929/4885IDO1 3805/4885JAK2 736/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.