SCHEMBL13196346

SCHEMBL13196346

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

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.50
TSHR P16473 3/20 0.50
MAPK1 P28482 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
ZDHHC20 Q5W0Z9 1/20 0.42
ZDHHC2 Q9UIJ5 1/20 0.42
GAA P10253 2/20 0.37
CYP3A4 P08684 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
TGM2 P21980 5/20 0.35
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
PSMB5 P28074 1/20 0.32
VDR P11473 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
SCHEMBL13196125 0.92 ALDH1A1 (0.43) ALDH1A1TSHRMAPK1TDP1ZDHHC20
SCHEMBL20987889 0.82 ALDH1A1 (0.45) ALDH1A1TSHRMAPK1TDP1ZDHHC20
SCHEMBL12264492 0.79 ZDHHC20 (0.48) ALDH1A1TSHRMAPK1TDP1ZDHHC20
SCHEMBL24599175 0.77 SMN1; SMN2 (0.40) ALDH1A1TSHRGAA
SCHEMBL24599179 0.77 TGM2 (0.37) ALDH1A1CYP2C19TGM2
Methyl Alcohol SCHEMBL8855368 0.77
Ethane SCHEMBL9809196 0.77
SCHEMBL17368478 0.76 ZDHHC20 (0.55) ALDH1A1TSHRMAPK1TDP1ZDHHC20
SCHEMBL1488043 0.76 TSHR (0.65) ALDH1A1TSHRMAPK1TDP1ZDHHC20
SCHEMBL25806 0.76

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-12029791-B2 Therapeutic conjugates TOTUS MEDICINES INC. (US) 2024-07-09 US disclosed
US-12029791-B2 Therapeutic conjugates TOTUS MEDICINES INC. (US) 2024-07-09 US disclosed
US-20220387603-A1 THERAPEUTIC CONJUGATES TOTUS MEDICINES INC. 2022-12-08 US disclosed
US-20220211855-A1 THERAPEUTIC CONJUGATES TOTUS MEDICINES INC. 2022-07-07 US disclosed
US-20190135835-A1 MK2 INHIBITORS AND USES THEREOF BRISTOL-MYERS SQUIBB COMPANY 2019-05-09 US disclosed
US-9980964-B2 ERK inhibitors and uses thereof CELGENE CAR LLC (BM) 2018-05-29 US disclosed
US-9796700-B2 ERK inhibitors and uses thereof CELGENE CAR LLC (BM) 2017-10-24 US disclosed
US-20170210729-A1 ERK INHIBITORS AND USES THEREOF BRISTOL-MYERS SQUIBB COMPANY 2017-07-27 US disclosed
US-20170137406-A1 ERK INHIBITORS AND USES THEREOF BRISTOL-MYERS SQUIBB COMPANY 2017-05-18 US disclosed
US-9561228-B2 ERK inhibitors and uses thereof CELGENE AVILOMICS RESEARCH, INC. (US) 2017-02-07 US disclosed
US-20150376208-A1 MK2 INHIBITORS AND USES THEREOF CELGENE AVILOMICS RESEARCH, INC. (US) 2015-12-31 US disclosed
US-20120258967-A1 PI3 KINASE INHIBITORS AND USES THEREOF AVILA THERAPEUTICS, INC. (US) 2012-10-11 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 (8 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-20170137406-A1 ERK INHIBITORS AND USES THEREOF MAP3K20, MAP3K1, MAPK3 ALDH1A1 2838/4885TSHR 3596/4885MAPK1 8/4885
US-12029791-B2 Therapeutic conjugates CD47, CD44, EPCAM ALDH1A1 1307/4885TSHR 1880/4885MAPK1 4779/4885
US-20220387603-A1 THERAPEUTIC CONJUGATES CD47, CD44, EPCAM ALDH1A1 1307/4885TSHR 1880/4885MAPK1 4779/4885
US-20150376208-A1 MK2 INHIBITORS AND USES THEREOF MKNK2, DUSP2, MKNK1 ALDH1A1 4078/4885TSHR 4677/4885MAPK1 345/4885
US-20120258967-A1 PI3 KINASE INHIBITORS AND USES THEREOF PIK3CA, PIK3CB, PIK3C2B ALDH1A1 4394/4885TSHR 4020/4885MAPK1 423/4885
US-20220211855-A1 THERAPEUTIC CONJUGATES CD47, CD44, EPCAM ALDH1A1 1307/4885TSHR 1880/4885MAPK1 4779/4885
US-20170210729-A1 ERK INHIBITORS AND USES THEREOF MAP3K20, MAP3K1, MAPK3 ALDH1A1 2838/4885TSHR 3596/4885MAPK1 8/4885
US-20190135835-A1 MK2 INHIBITORS AND USES THEREOF MKNK2, DUSP2, MKNK1 ALDH1A1 4078/4885TSHR 4677/4885MAPK1 345/4885

“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.