SCHEMBL2905419

SCHEMBL2905419

CC(C)(C)C(=O)CC(C)(C)C(=O)O

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C19 P33261 1/20 0.42
HIF1A Q16665 1/20 0.42
ALDH1A1 P00352 2/20 0.38
HMGCR P04035 1/20 0.38
CHRM1 P11229 1/20 0.38
TBXA2R P21731 1/20 0.38
ADRA1A P35348 1/20 0.38
ACLY P53396 1/20 0.37
KMT2A Q03164 1/20 0.37
ACACB O00763 1/20 0.35
ACACA Q13085 1/20 0.35
TET2 Q6N021 1/20 0.34
HSD11B1 P28845 1/20 0.33
KDM4E B2RXH2 1/20 0.32
FFAR1 O14842 1/20 0.32
CPT2 P23786 1/20 0.32
TDP1 Q9NUW8 1/20 0.32

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
SCHEMBL19318312 0.79 ACLY (0.39) TSHRCYP2D6CYP2C19HIF1AALDH1A1
SCHEMBL8197662 0.79 ACLY (0.39) TSHRCYP2D6CYP2C19HIF1AALDH1A1
SCHEMBL12595360 0.78 KMT2A (0.32) TSHRCYP2D6CYP2C19HIF1AHMGCR
SCHEMBL83915 0.77 TSHR (0.60) TSHRCYP2D6CYP2C19HIF1AALDH1A1
Hydrochloric Acid SCHEMBL4137653 0.77 TSHR (0.60) TSHRCYP2D6CYP2C19HIF1AALDH1A1
SCHEMBL25269996 0.77 TSHR (0.46) TSHRCYP2D6CYP2C19HIF1AALDH1A1
SCHEMBL377850 0.76 KMT2A (0.31) HMGCRCHRM1TBXA2RADRA1AKMT2A
SCHEMBL26607633 0.76 ALDH1A1 (0.55) TSHRCYP2D6CYP2C19HIF1AALDH1A1
SCHEMBL28478983 0.74 TSHR (0.57) TSHRCYP2D6CYP2C19HIF1AALDH1A1
SCHEMBL243901 0.74 TSHR (0.43) TSHRCYP2D6CYP2C19HIF1AALDH1A1

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230233526-A1 GRANZYME B INHIBITOR COMPOSITIONS AND METHODS FOR THE PREVENTION AND/OR TREATMENT OF SKIN BLISTERING AND/OR PEELING THE UNIVERSITY OF BRITISH COLUMBIA (CA) 2023-07-27 US disclosed
US-11478417-B2 Fragrance product AKI, INC. (US) 2022-10-25 US disclosed
US-9969772-B2 Covalent granzyme B inhibitors VIDA THERAPEUTICS INC. (CA) 2018-05-15 US disclosed
US-9969770-B2 Proline compounds as Granzyme B inhibitors VIDA THERAPEUTICS INC. (CA) 2018-05-15 US disclosed
US-9849112-B2 Pyrrole compounds as Granzyme B inhibitors VIDA THERAPEUTICS INC. (CA) 2017-12-26 US disclosed
US-20170348324-A1 DERIVATIVES OF BETULIN GLAXOSMITHKLINE LLC (US) 2017-12-07 US disclosed
US-20170252356-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING HIV WITH DERIVATIVES OF BETULIN GLAXOSMITHKLINE LLC 2017-09-07 US disclosed
US-20170252356-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING HIV WITH DERIVATIVES OF BETULIN GLAXOSMITHKLINE LLC 2017-09-07 US disclosed
US-20170218014-A1 AZAINDOLINE COMPOUNDS AS GRANZYME B INHIBITORS VIDA THERAPEUTICS INC. (CA) 2017-08-03 US disclosed
US-20170015706-A1 PROLINE COMPOUNDS AS GRANZYME B INHIBITORS VIDA THERAPEUTICS INC. (CA) 2017-01-19 US disclosed
US-20160120878-A1 DERIVATIVES OF BETULIN GLAXOSMITHKLINE LLC 2016-05-05 US disclosed
US-9102685-B2 Derivatives of betulin GLAXOSMITHKLINE LLC (US) 2015-08-11 US disclosed
US-20150218142-A1 Derivatives of Betulin GLAXOSMITHKLINE LLC (US) 2015-08-06 US disclosed
US-20140357643-A1 Derivatives of Betulin GLAXOSMITHKLINE LLC 2014-12-04 US disclosed
US-20140350032-A1 PROPENOATE DERIVATIVES OF BETULIN GLAXOSMITHKLINE LLC 2014-11-27 US disclosed
US-20130184263-A1 Derivatives of Betulin GLAXOSMITHKLINE LLC (US) 2013-07-18 US disclosed
EP-2220094-A1 NOVEL INTERMEDIATE FOR HALICHONDRIN B ANALOG SYNTHESIS AND NOVEL DESULFONYLATION REACTION USED FOR THE INTERMEDIATE Eisai R&D Management Co., Ltd. (JP) 2010-08-25 EP disclosed
US-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 US disclosed
US-20090203771-A1 NOVEL INTERMEDIATE FOR HALICHONDRIN B ANALOG SYNTHESIS AND NOVEL DESULFONYLATION REACTION USED FOR THE INTERMEDIATE EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-08-13 US disclosed
WO-2009064029-A1 NOVEL INTERMEDIATE FOR HALICHONDRIN B ANALOG SYNTHESIS AND NOVEL DESULFONYLATION REACTION USED FOR THE INTERMEDIATE EISAI R & D MANAGEMENT CO., LTD. (JP) 2009-05-22 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 (12 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-20140350032-A1 PROPENOATE DERIVATIVES OF BETULIN BET1, TMPO, PGGT1B TSHR 4572/4885CYP2D6 2081/4885CYP2C19 1728/4885
US-20170252356-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING HIV WITH DERIVATIVES OF BETULIN BET1, PGGT1B, TMPO TSHR 4871/4885CYP2D6 2880/4885CYP2C19 2194/4885
US-20170218014-A1 AZAINDOLINE COMPOUNDS AS GRANZYME B INHIBITORS GZMB, DNASE1L3, DNASE1 TSHR 4232/4885CYP2D6 4297/4885CYP2C19 3775/4885
US-11478417-B2 Fragrance product CUTA, SORD, RER1 TSHR 4181/4885CYP2D6 968/4885CYP2C19 1178/4885
US-20170348324-A1 DERIVATIVES OF BETULIN BET1, TMPO, PGGT1B TSHR 4559/4885CYP2D6 1932/4885CYP2C19 2084/4885
US-20140357643-A1 Derivatives of Betulin BET1, TMPO, PGGT1B TSHR 4559/4885CYP2D6 1932/4885CYP2C19 2084/4885
US-20130184263-A1 Derivatives of Betulin BET1, PGGT1B, TMPO TSHR 4549/4885CYP2D6 2034/4885CYP2C19 2392/4885
US-20090203771-A1 NOVEL INTERMEDIATE FOR HALICHONDRIN B ANALOG SYNTHESIS AND NOVEL DESULFONYLATION REACTION USED FOR THE INTERMEDIATE NISCH, BMP2, SHH TSHR 2474/4885CYP2D6 3361/4885CYP2C19 2957/4885
US-20230233526-A1 GRANZYME B INHIBITOR COMPOSITIONS AND METHODS FOR THE PREVENTION AND/OR TREATMENT OF SKIN BLISTERING AND/OR PEELING GZMB, SERPINB1, CTSB TSHR 4811/4885CYP2D6 4460/4885CYP2C19 2829/4885
US-20160120878-A1 DERIVATIVES OF BETULIN BET1, PGGT1B, TMPO TSHR 4549/4885CYP2D6 2034/4885CYP2C19 2392/4885
US-20170015706-A1 PROLINE COMPOUNDS AS GRANZYME B INHIBITORS GZMB, CTSB, RNPEP TSHR 4338/4885CYP2D6 4563/4885CYP2C19 3590/4885
US-20150218142-A1 Derivatives of Betulin BET1, PGGT1B, TMPO TSHR 4549/4885CYP2D6 2034/4885CYP2C19 2392/4885

“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.