SCHEMBL21979072

SCHEMBL21979072

CC(=O)CC(=O)N(C)c1ccc(Br)cc1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
TSHR P16473 1/20 0.40
MAPT P10636 3/20 0.40
LMNA P02545 3/20 0.40
HTT P42858 1/20 0.40
KDM4E B2RXH2 1/20 0.40
HPGD P15428 1/20 0.40
POLB P06746 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
IDO1 P14902 1/20 0.39
CYP1A2 P05177 1/20 0.39
BRD4 O60885 1/20 0.39
MAPK1 P28482 1/20 0.38
TP53 P04637 1/20 0.38
THRB P10828 1/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
TDP1 Q9NUW8 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
SCHEMBL25638233 0.85 ALDH1A1 (0.43) ALDH1A1SMN1; SMN2TSHRMAPTLMNA
SCHEMBL7502077 0.83 ALDH1A1 (0.41) ALDH1A1SMN1; SMN2TSHRMAPTLMNA
SCHEMBL8582784 0.83 ALDH1A1 (0.53) ALDH1A1SMN1; SMN2TSHRMAPTLMNA
SCHEMBL13041510 0.82 SMN1; SMN2 (0.41) ALDH1A1SMN1; SMN2TSHRMAPTLMNA
SCHEMBL23704985 0.82 HPGD (0.45) ALDH1A1SMN1; SMN2TSHRMAPTLMNA
SCHEMBL11383443 0.81 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2TSHRMAPTHTT
SCHEMBL22017137 0.81 POLQ (0.50) ALDH1A1MAPTLMNAKDM4E
SCHEMBL6659655 0.81 KMT2A (0.53) ALDH1A1LMNAHTTPOLBL3MBTL1
SCHEMBL28347861 0.81 GSK3B (0.45) ALDH1A1SMN1; SMN2TSHRMAPTLMNA
SCHEMBL13041535 0.81 ALDH1A1 (0.42) ALDH1A1SMN1; SMN2TSHRMAPTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3873605-B1 COMPOUNDS FOR INHIBITION OF ALPHA4BETA7 INTEGRIN GILEAD SCIENCES INC (US) 2024-10-23 EP disclosed
CN-112969504-B Compounds for inhibiting alpha 4 beta 7 integrin 吉利德科学公司 2024-04-09 CN disclosed
US-20220152014-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN GILEAD SCIENCES, INC. (US) 2022-05-19 US disclosed
US-11179383-B2 Compounds for inhibition of α4β7 integrin GILEAD SCIENCES, INC. (US) 2021-11-23 US disclosed
EP-3873605-A1 COMPOUNDS FOR INHIBITION OF ALPHA4BETA7 INTEGRIN GILEAD SCIENCES, INC. (US) 2021-09-08 EP disclosed
CN-112969504-A Compounds for inhibiting alpha 4 beta 7 integrins 吉利德科学公司 2021-06-15 CN disclosed
US-20200163953-A1 Compounds for Inhibition of Alpha 4 Beta 7 Integrin GILEAD SCIENCES, INC. 2020-05-28 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 (3 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-20200163953-A1 Compounds for Inhibition of Alpha 4 Beta 7 Integrin ITGB7, ITGB4, ITGA4 ALDH1A1 823/4885SMN1; SMN2 1977/4885TSHR 3863/4885
US-11179383-B2 Compounds for inhibition of α4β7 integrin ITGB7, ITGB4, ITGA4 ALDH1A1 791/4885SMN1; SMN2 2200/4885TSHR 3661/4885
US-20220152014-A1 COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN ITGB7, ITGB4, ITGA4 ALDH1A1 823/4885SMN1; SMN2 1977/4885TSHR 3863/4885

“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.