SCHEMBL13529957

SCHEMBL13529957

CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)O)cc1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DHFR P00374 11/20 0.60
KDM4E B2RXH2 1/20 0.57
TLR4 O00206 1/20 0.57
MEN1 O00255 1/20 0.57
ALDH1A1 P00352 1/20 0.57
LMNA P02545 1/20 0.57
TP53 P04637 1/20 0.57
TYMS P04818 1/20 0.57
GLA P06280 1/20 0.57
POLB P06746 1/20 0.57
HMGB1 P09429 1/20 0.57
MAPT P10636 1/20 0.57
FOLR2 P14207 1/20 0.57
FOLR1 P15328 1/20 0.57
HPGD P15428 1/20 0.57
ALOX15 P16050 1/20 0.57
ALOX12 P18054 1/20 0.57
GART P22102 1/20 0.57
APEX1 P27695 1/20 0.57
CASP1 P29466 1/20 0.57

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
SCHEMBL221621 0.91 DHFR (0.71) DHFRKDM4ETLR4MEN1ALDH1A1
SCHEMBL29658170 0.91 DHFR (0.71) DHFRKDM4ETLR4MEN1ALDH1A1
Hydrochloric Acid SCHEMBL1230259 0.90 DHFR (0.70) DHFRKDM4ETLR4MEN1ALDH1A1
SCHEMBL13524813 0.89 HDAC4 (0.61) DHFRKDM4ETLR4MEN1ALDH1A1
Hydrochloric Acid SCHEMBL3171572 0.89 DHFR (0.69) DHFRKDM4ETLR4MEN1ALDH1A1
SCHEMBL14612520 0.88 HDAC4 (0.58) DHFRKDM4ETLR4MEN1ALDH1A1
SCHEMBL13803854 0.86 DHFR (0.65) DHFRKDM4ETLR4MEN1ALDH1A1
SCHEMBL14044781 0.85 DHFR (0.64) DHFRKDM4ETLR4MEN1ALDH1A1
SCHEMBL4607260 0.84 DHFR (0.51) DHFRKDM4ETLR4MEN1ALDH1A1
SCHEMBL13524814 0.84 HDAC4 (0.61) DHFRKDM4ETLR4MEN1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100022467-A1 ANTI-CANCER PHOSPHONATE ANALOGS BOOJAMRA CONSTANTINE G 2010-01-28 US disclosed
US-20100022467-A1 ANTI-CANCER PHOSPHONATE ANALOGS BOOJAMRA CONSTANTINE G 2010-01-28 US disclosed
US-20090156558-A1 PHOSPHONATE ANALOGS OF ANTIMETABOLITES FARDIS MARIA 2009-06-18 US disclosed
US-20090156558-A1 PHOSPHONATE ANALOGS OF ANTIMETABOLITES FARDIS MARIA 2009-06-18 US disclosed
US-7452901-B2 Anti-cancer phosphonate analogs GILEAD SCIENCES, INC. (US) 2008-11-18 US disclosed
US-7452901-B2 Anti-cancer phosphonate analogs GILEAD SCIENCES, INC. (US) 2008-11-18 US disclosed
US-7432273-B2 Phosphonate analogs of antimetabolites GILEAD SCIENCES, INC. (US) 2008-10-07 US disclosed
US-7432273-B2 Phosphonate analogs of antimetabolites GILEAD SCIENCES, INC. (US) 2008-10-07 US disclosed
US-20070027114-A1 Phosphonate analogs of antimetabolites GILEAD SCIENCES INC. 2007-02-01 US disclosed
US-20070027114-A1 Phosphonate analogs of antimetabolites GILEAD SCIENCES INC. 2007-02-01 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-20090156558-A1 PHOSPHONATE ANALOGS OF ANTIMETABOLITES TYMP, PHOSPHO1, PHPT1 DHFR 373/4885KDM4E 3592/4885TLR4 4560/4885
US-20070027114-A1 Phosphonate analogs of antimetabolites TYMP, PHOSPHO1, PHPT1 DHFR 373/4885KDM4E 3592/4885TLR4 4560/4885
US-20100022467-A1 ANTI-CANCER PHOSPHONATE ANALOGS PIK3CA, PHOSPHO1, PTEN DHFR 1399/4885KDM4E 1893/4885TLR4 4474/4885

“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.