SCHEMBL3310036

SCHEMBL3310036

O=C(O)C(O)=CC(=O)c1ccc(-c2ccc(Br)cc2)s1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 5/20 0.45
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
POLB P06746 1/20 0.45
HDAC1 Q13547 3/20 0.44
ERCC5 P28715 1/20 0.40
FEN1 P39748 1/20 0.40
IKBKB O14920 1/20 0.40
ALAD P13716 1/20 0.40
HDAC6 Q9UBN7 3/20 0.39
KDM4E B2RXH2 4/20 0.39
NPC1 O15118 4/20 0.39
ALDH1A1 P00352 3/20 0.39
HPGD P15428 2/20 0.39
HDAC3 O15379 1/20 0.39
HDAC4 P56524 1/20 0.39
HDAC7 Q8WUI4 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC10 Q969S8 1/20 0.39
HDAC11 Q96DB2 1/20 0.39

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
SCHEMBL3310023 1.00 RAB9A (0.45) RAB9AMEN1KMT2APOLBHDAC1
SCHEMBL3310030 1.00 RAB9A (0.45) RAB9AMEN1KMT2APOLBHDAC1
SCHEMBL3309252 0.86 ESRRG (0.51) RAB9AMEN1KMT2APOLBHPGDS
SCHEMBL3309254 0.86 ESRRG (0.51) RAB9AMEN1KMT2APOLBHPGDS
SCHEMBL3309246 0.86 ESRRG (0.51) RAB9AMEN1KMT2APOLBHPGDS
SCHEMBL4675315 0.86 RAB9A (0.57) RAB9AMEN1KMT2APOLBHDAC1
SCHEMBL3310871 0.85 RAB9A (0.54) RAB9AMEN1KMT2APOLBHDAC1
SCHEMBL3310978 0.85 IKBKB (0.58) RAB9AMEN1KMT2APOLBHDAC1
SCHEMBL3310980 0.85 IKBKB (0.58) RAB9AMEN1KMT2APOLBHDAC1
SCHEMBL3310876 0.85 RAB9A (0.54) RAB9AMEN1KMT2APOLBHDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140171444-A1 Inhibitors of Mycobacterium Tuberculosis Malate Synthase, Methods of Making and Uses Thereof THE TEXAS A&M UNIVERSITY SYSTEM (US) 2014-06-19 US claimed
US-20140171444-A1 Inhibitors of Mycobacterium Tuberculosis Malate Synthase, Methods of Making and Uses Thereof THE TEXAS A&M UNIVERSITY SYSTEM (US) 2014-06-19 US disclosed
US-8664255-B2 Inhibitors of mycobacterium tuberculosis malate synthase, methods of making and uses thereof THE TEXAS A&M UNIVERSITY SYSTEM (US) 2014-03-04 US disclosed
US-20100113477-A1 Inhibitors of mycobacterium tuberculosis malate synthase, methods of making and uses thereof TEXAS A&M UNIVERSITY SYSTEM, THE 2010-05-06 US disclosed
WO-2010047774-A2 INHIBITORS OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE, METHODS OF MARKING AND USES THEREOF THE TEXAS A & M UNIVERSITY SYSTEM (US) 2010-04-29 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 (2 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-20100113477-A1 Inhibitors of mycobacterium tuberculosis malate synthase, methods of making and uses thereof ME3, ME1, MDH1 RAB9A 3609/4885MEN1 1930/4885KMT2A 1733/4885
US-20140171444-A1 Inhibitors of Mycobacterium Tuberculosis Malate Synthase, Methods of Making and Uses Thereof ME3, ME1, MDH1 RAB9A 3609/4885MEN1 1930/4885KMT2A 1733/4885

“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.