SCHEMBL125168

SCHEMBL125168

COc1ccnc(-c2nc3cc(OC=O)ccc3[nH]2)c1

nearest known ligand 0.83

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CBFB Q13951 7/20 0.83
NPC1 O15118 5/20 0.50
RAB9A P51151 4/20 0.50
RUNX1 Q01196 1/20 0.50
CCR1 P32246 1/20 0.44
CCR5 P51681 1/20 0.44
CCR8 P51685 1/20 0.44
PDPK1 O15530 1/20 0.40
ALDH1A1 P00352 4/20 0.40
SMN1; SMN2 Q16637 4/20 0.40
KDM4E B2RXH2 3/20 0.40
TP53 P04637 2/20 0.40
HPGD P15428 2/20 0.40
TSHR P16473 1/20 0.40
NFKB1 P19838 1/20 0.40
NFKB2 Q00653 1/20 0.40
RELA Q04206 1/20 0.40
HSD17B10 Q99714 1/20 0.40
KMT2A Q03164 3/20 0.39
MAPT P10636 2/20 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
SCHEMBL179158 0.90 CBFB (0.65) CBFBNPC1RAB9ARUNX1CCR1
SCHEMBL125123 0.87 CBFB (0.63) CBFBNPC1RAB9ARUNX1CCR1
SCHEMBL125825 0.81 CBFB (0.81) CBFBNPC1RAB9ARUNX1SMN1; SMN2
SCHEMBL124426 0.81 CBFB (0.57) CBFBNPC1RAB9ARUNX1CCR1
SCHEMBL179160 0.79 CBFB (0.57) CBFBNPC1RAB9ARUNX1CCR1
SCHEMBL179095 0.77 NPC1 (0.80) CBFBNPC1RAB9ARUNX1ALDH1A1
SCHEMBL125632 0.77 CBFB (0.82) CBFBNPC1RAB9ARUNX1CCR1
Hydrochloric Acid SCHEMBL20659617 0.76 NPC1 (0.78) CBFBNPC1RAB9ARUNX1ALDH1A1
SCHEMBL1170729 0.76 ALDH1A1 (0.57) NPC1RAB9ARUNX1PDPK1ALDH1A1
SCHEMBL17053247 0.75 CCR1 (0.65) CBFBNPC1RAB9ACCR1CCR5

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-9926290-B2 Inhibitors of INV(16) leukemia UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2018-03-27 US disclosed
US-20160096820-A1 INHIBITORS OF INV(16) LEUKEMIA UNIVERSITY OF VIRGINIA PATENT FOUNDATION 2016-04-07 US disclosed
US-9221764-B2 Inhibitors of inv(16) leukemia UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2015-12-29 US disclosed
US-20140243331-A1 INHIBITORS OF INV(16) LEUKEMIA UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2014-08-28 US disclosed
US-8748618-B2 Inhibitors of inv(16) leukemia UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2014-06-10 US disclosed
US-20120059003-A1 INHIBITORS OF INV(16) LEUKEMIA UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2012-03-08 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-20120059003-A1 INHIBITORS OF INV(16) LEUKEMIA FLI1, MCL1, CBFB CBFB 3/4885NPC1 1794/4885RAB9A 4300/4885
US-20140243331-A1 INHIBITORS OF INV(16) LEUKEMIA FLI1, MCL1, CBFB CBFB 3/4885NPC1 1798/4885RAB9A 4308/4885
US-20160096820-A1 INHIBITORS OF INV(16) LEUKEMIA FLI1, MCL1, CBFB CBFB 3/4885NPC1 1798/4885RAB9A 4308/4885

“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.