Sugi Predict

Sugi Predict / Compounds / SCHEMBL16632642

SCHEMBL16632642

SCHEMBL16632642

O=C(c1ccccc1)n1c(=O)ccn(CCBr)c1=O

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KMT2A Q03164 4/20 0.46
▸ P2RX4 Q99571 1/20 0.40
▸ GSK3B P49841 2/20 0.37
▸ GSK3A P49840 1/20 0.37
▸ IDO1 P14902 1/20 0.37
▸ PTPN1 P18031 1/20 0.36
▸ SRC P12931 1/20 0.36
▸ TYMP P19971 1/20 0.35
▸ AGTR1 P30556 2/20 0.34
▸ ALDH1A1 P00352 3/20 0.33
▸ SMN1; SMN2 Q16637 3/20 0.33
▸ RAB9A P51151 2/20 0.33
▸ MEN1 O00255 2/20 0.33
▸ MAPT P10636 1/20 0.33
▸ PKM P14618 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ TSHR P16473 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ GLA P06280 1/20 0.33
▸ NPC1 O15118 1/20 0.33

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
SCHEMBL26916740 0.87 P2RX4 (0.41) KMT2AP2RX4GSK3BGSK3AIDO1
SCHEMBL26915781 0.83 P2RX4 (0.38) KMT2AP2RX4GSK3BGSK3AIDO1
SCHEMBL26915834 0.83 KMT2A (0.39) KMT2AP2RX4GSK3BGSK3AIDO1
SCHEMBL26916098 0.83 P2RX4 (0.38) KMT2AP2RX4GSK3BGSK3AIDO1
SCHEMBL27917469 0.82 KMT2A (0.42) KMT2AP2RX4GSK3BGSK3AIDO1
SCHEMBL5798118 0.81 NOTUM (0.44) KMT2AP2RX4ALDH1A1SMN1; SMN2MEN1
SCHEMBL26916087 0.80 KMT2A (0.40) KMT2AP2RX4GSK3BGSK3AIDO1
SCHEMBL26915960 0.79 P2RX4 (0.40) KMT2AP2RX4GSK3BGSK3AIDO1
SCHEMBL26916239 0.79 KMT2A (0.41) KMT2AP2RX4GSK3BGSK3AIDO1
SCHEMBL26915957 0.79 L3MBTL1 (0.36) KMT2AP2RX4GSK3BGSK3AIDO1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9382245-B2 Compounds and methods for treating HIV infections YALE UNIVERSITY (US) 2016-07-05 — — US disclosed
US-9382245-B2 Compounds and methods for treating HIV infections YALE UNIVERSITY (US) 2016-07-05 — — US disclosed
US-9382245-B2 Compounds and methods for treating HIV infections YALE UNIVERSITY (US) 2016-07-05 — — US disclosed
US-20150105351-A1 COMPOUNDS AND METHODS FOR TREATING HIV INFECTIONS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-04-16 — — US disclosed
US-20150105351-A1 COMPOUNDS AND METHODS FOR TREATING HIV INFECTIONS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-04-16 — — US disclosed
US-20150105351-A1 COMPOUNDS AND METHODS FOR TREATING HIV INFECTIONS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-04-16 — — 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 (1 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-20150105351-A1 COMPOUNDS AND METHODS FOR TREATING HIV INFECTIONS POLM, POLRMT, DHFR KMT2A 1589/4885P2RX4 3086/4885GSK3B 1585/4885

“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.