SCHEMBL3766947

SCHEMBL3766947

CC(C)(C)OC(=O)N(CC#CNC(=O)c1ccc(N)cc1)c1ccc(-c2ccc(F)cc2)cc1

nearest known ligand 0.37

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
LTB4R2 Q9NPC1 1/20 0.35
KCNQ4 P56696 3/20 0.34
KCNQ5 Q9NR82 3/20 0.34
HDAC1 Q13547 3/20 0.33
HDAC2 Q92769 2/20 0.33
PTPN1 P18031 1/20 0.33
MCHR1 Q99705 1/20 0.33
ESRRG P62508 1/20 0.32
GRM2 Q14416 1/20 0.32
MMP2 P08253 1/20 0.32
MMP8 P22894 1/20 0.32
MMP12 P39900 1/20 0.32
ADAMTS5 Q9UNA0 1/20 0.32
EPHX2 P34913 1/20 0.32
HDAC8 Q9BY41 1/20 0.31
HDAC6 Q9UBN7 1/20 0.31
POLQ O75417 1/20 0.31
RAB9A P51151 1/20 0.31

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
SCHEMBL3766944 0.73 HDAC2 (0.42) KCNQ4KCNQ5HDAC1HDAC2PTPN1
SCHEMBL18721166 0.73 KCNQ4 (0.43) LTB4R2KCNQ4KCNQ5GRM2HDAC8
SCHEMBL9222980 0.72 KCNQ4 (0.41) LTB4R2KCNQ4KCNQ5HDAC1GRM2
SCHEMBL3760243 0.70 HDAC2 (0.43) HDAC1HDAC2
SCHEMBL4739554 0.69 RAB9A (0.56) PTPN1RAB9A
SCHEMBL18011040 0.69 CYP3A4 (0.41)
SCHEMBL16640702 0.69 PHLPP2 (0.37) EPHX2RAB9A
SCHEMBL4738587 0.68 TSHR (0.43) ESRRGHDAC8RAB9A
SCHEMBL31363319 0.67 PLK1 (0.39) KCNQ4KCNQ5HDAC1HDAC2EPHX2
SCHEMBL55543 0.67 PHLPP2 (0.43)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8431610-B2 Alkanoylamino benzamide aniline HDAC inhibitor compounds GILEAD SCIENCES, INC. (US) 2013-04-30 US disclosed
US-20120301426-A1 ALKANOYLAMINO BENZAMIDE ANILINE HDAC INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-11-29 US disclosed
US-8258316-B2 Alkanoylamino benzamide aniline HDAC inhibitor compounds GILEAD SCIENCES, INC. (US) 2012-09-04 US disclosed
US-20100310500-A1 ALKANOYLAMINO BENZAMIDE ANILINE HDAC INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. (US) 2010-12-09 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 (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-20100310500-A1 ALKANOYLAMINO BENZAMIDE ANILINE HDAC INHIBITOR COMPOUNDS HDAC1, HDAC5, HDAC7 LTB4R2 4549/4885KCNQ4 3579/4885KCNQ5 2888/4885
US-20120301426-A1 ALKANOYLAMINO BENZAMIDE ANILINE HDAC INHIBITOR COMPOUNDS HDAC1, HDAC5, HDAC7 LTB4R2 4549/4885KCNQ4 3579/4885KCNQ5 2888/4885

“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.