SCHEMBL97776

SCHEMBL97776

COc1ccc(CSc2nc(N3CCOC(OC)C3)c3ncn(C)c3n2)cc1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 12/20 0.46
LMNA P02545 5/20 0.42
MAPT P10636 3/20 0.42
POLB P06746 1/20 0.42
HPGD P15428 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C19 P33261 1/20 0.42
SMN1; SMN2 Q16637 3/20 0.41
GFER P55789 1/20 0.40
PKM P14618 1/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
GAA P10253 2/20 0.35
HTT P42858 1/20 0.35
HTR1A P08908 1/20 0.34
HTR1D P28221 1/20 0.34
HTR1B P28222 1/20 0.34

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
SCHEMBL97904 0.94 ALDH1A1 (0.44) ALDH1A1LMNAMAPTPOLBHPGD
SCHEMBL98799 0.91 ALDH1A1 (0.46) ALDH1A1LMNAMAPTPOLBHPGD
SCHEMBL10193369 0.87 PIK3CA (0.32) ALDH1A1LMNAMAPTSMN1; SMN2
SCHEMBL1620825 0.85 ALDH1A1 (0.33) ALDH1A1LMNAMAPTPOLBHPGD
SCHEMBL98956 0.84 ALDH1A1 (0.52) ALDH1A1LMNAMAPTPOLBHPGD
SCHEMBL130128 0.81 ALDH1A1 (0.47) ALDH1A1LMNAMAPTPOLBHPGD
SCHEMBL99160 0.81 ALDH1A1 (0.38) ALDH1A1MAPTSMN1; SMN2GFERPKM
SCHEMBL99474 0.81 PIK3CA (0.35) ALDH1A1LMNAMAPTSMN1; SMN2
SCHEMBL97871 0.81 LMNA (0.42) ALDH1A1LMNAMAPTPOLBHPGD
SCHEMBL98642 0.80 ALDH1A1 (0.53) ALDH1A1LMNAMAPTPOLBHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9132130-B2 Purine derivative and antitumor agent using same ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2015-09-15 US claimed
EP-2426130-B1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KK (JP) 2015-03-11 EP claimed
US-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-04-12 US claimed
EP-2426130-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-03-07 EP claimed
US-9132130-B2 Purine derivative and antitumor agent using same ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2015-09-15 US disclosed
US-9132130-B2 Purine derivative and antitumor agent using same ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2015-09-15 US disclosed
US-9132130-B2 Purine derivative and antitumor agent using same ZENYAKU KOGYO KABUSHIKI KAISHA (JP) 2015-09-15 US disclosed
EP-2426130-B1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KK (JP) 2015-03-11 EP disclosed
EP-2426130-B1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KK (JP) 2015-03-11 EP disclosed
US-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-04-12 US disclosed
US-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-04-12 US disclosed
EP-2426130-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME ZENYAKU KOGYO KABUSHIKIKAISHA (JP) 2012-03-07 EP 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-20120088765-A1 PURINE DERIVATIVE AND ANTITUMOR AGENT USING SAME PNP, TYMP, DPYD ALDH1A1 336/4885LMNA 3984/4885MAPT 4571/4885

“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.