SCHEMBL18623985

SCHEMBL18623985

O=C1c2ccccc2C(=O)c2c(NCCCN3CCOCC3)ccc(Br)c21

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NQO1 P15559 1/20 0.64
TERT O14746 2/20 0.56
MALT1 Q9UDY8 2/20 0.50
KMT2A Q03164 4/20 0.49
MEN1 O00255 3/20 0.49
NSD2 O96028 2/20 0.49
APAF1 O14727 1/20 0.49
GSK3A P49840 1/20 0.46
GSK3B P49841 1/20 0.46
CDK5 Q00535 1/20 0.46
CDK5R1 Q15078 1/20 0.46
POLB P06746 3/20 0.46
MAPT P10636 2/20 0.46
PKM P14618 1/20 0.46
ALDH1A1 P00352 2/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
BLM P54132 1/20 0.45
RXFP1 Q9HBX9 1/20 0.45
NPSR1 Q6W5P4 2/20 0.45

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
SCHEMBL9239646 0.93 NQO1 (0.71) NQO1TERTMALT1KMT2AMEN1
SCHEMBL22196771 0.87 NQO1 (0.65) NQO1TERTMALT1KMT2AMEN1
SCHEMBL22196654 0.87 NQO1 (0.65) NQO1TERTMALT1KMT2AMEN1
SCHEMBL17241822 0.87 NQO1 (0.68) NQO1TERTMALT1KMT2AMEN1
SCHEMBL17241793 0.86 NQO1 (0.64) NQO1TERTMALT1KMT2AMEN1
SCHEMBL20334354 0.86 NQO1 (0.77) NQO1TERTMALT1KMT2AMEN1
SCHEMBL9239538 0.85 MALT1 (0.66) NQO1TERTMALT1KMT2AMEN1
SCHEMBL17241777 0.84 NQO1 (0.61) NQO1TERTMALT1KMT2AMEN1
SCHEMBL17241768 0.84 NQO1 (0.60) NQO1TERTMALT1KMT2AMEN1
SCHEMBL17241769 0.84 TOP2B (0.66) NQO1TERTMALT1KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9980936-B2 BH4 antagonists and methods related thereto EMORY UNIVERSITY (US) 2018-05-29 US disclosed
US-20170071896-A1 BH4 Antagonists and Methods Related Thereto NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-03-16 US disclosed
US-20170071896-A1 BH4 Antagonists and Methods Related Thereto NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-03-16 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-20170071896-A1 BH4 Antagonists and Methods Related Thereto BHMT, BHMT2, SHMT2 NQO1 17/4885TERT 2576/4885MALT1 2096/4885

“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.