SCHEMBL4267058

SCHEMBL4267058

O=C1NCCn2nc3c(c21)CCc1cnc(N2CCC(OC(=O)C(F)(F)F)CC2)cc1-3

nearest known ligand 0.33

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 3/20 0.33
IKBKB O14920 1/20 0.31
SMO Q99835 1/20 0.30
GAA P10253 1/20 0.30
MAPT P10636 1/20 0.30
CYP2C9 P11712 1/20 0.30
CYP2C19 P33261 1/20 0.30
KDM4E B2RXH2 1/20 0.30
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30

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
Trifluoroacetic Acid SCHEMBL4267055 0.87 IKBKB (0.35) IKBKBSMO
Trifluoroacetic Acid SCHEMBL6794506 0.84 HRH4 (0.36) HRH3IKBKBCYP2C19
Trifluoroacetic Acid SCHEMBL4267636 0.84 AR (0.32) HRH3IKBKB
Trifluoroacetic Acid SCHEMBL6794419 0.83 HRH4 (0.36) HRH3IKBKB
Trifluoroacetic Acid SCHEMBL6791878 0.82
Trifluoroacetic Acid SCHEMBL6792038 0.82 IKBKB (0.35) IKBKBMAPTKDM4E
SCHEMBL6800090 0.81 IP6K1 (0.36)
Trifluoroacetic Acid SCHEMBL6788114 0.80 RAB9A (0.33) IKBKBMAPTKDM4E
Trifluoroacetic Acid SCHEMBL4270570 0.80
Trifluoroacetic Acid SCHEMBL4262642 0.80 MAPKAPK2 (0.33)

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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 PHARMACIA CORPORATION 2004-07-01 US claimed
US-9023787-B2 MAPKAP kinase-2 as a specific target for blocking proliferation of P53-defective MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-05-05 US disclosed
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-02-06 US disclosed
US-8440610-B2 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-05-14 US disclosed
US-20120252737-A1 Methods for Diagnosing and Treating Cancer MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2012-10-04 US disclosed
US-20090181468-A1 Methods and compositions for treating cellular proliferative diseases YAFFE MICHAEL B 2009-07-16 US disclosed
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-01-08 US disclosed
US-20060115453-A1 Methods and compositions for treating cellular proliferative diseases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-06-01 US 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 (4 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-20060115453-A1 Methods and compositions for treating cellular proliferative diseases MKI67, TP53, CCNC HRH3 3709/4885IKBKB 1650/4885SMO 854/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 HRH3 4410/4885IKBKB 916/4885SMO 3154/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 HRH3 1936/4885IKBKB 634/4885SMO 1337/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 HRH3 4410/4885IKBKB 916/4885SMO 3154/4885

“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.