SCHEMBL1730836

SCHEMBL1730836

COc1c([N+](=O)[O-])cc(C(C)=O)cc1C(C)(C)C

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.55
TSHR P16473 1/20 0.55
TDP1 Q9NUW8 1/20 0.55
TPMT P51580 1/20 0.51
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
TNFRSF1A P19438 2/20 0.40
NPSR1 Q6W5P4 2/20 0.39
HPGD P15428 2/20 0.39
VCAM1 P19320 1/20 0.39
ABCB1 P08183 1/20 0.38
LMNA P02545 2/20 0.38
GALR3 O60755 1/20 0.38
HTT P42858 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
MAPT P10636 3/20 0.38
RAF1 P04049 1/20 0.38
MAPK1 P28482 1/20 0.38
GFER P55789 1/20 0.38

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
SCHEMBL29240575 0.86 TPMT (0.61) ALDH1A1TSHRTPMTMEN1KMT2A
SCHEMBL1731316 0.85 ALDH1A1 (0.43) ALDH1A1TSHRTDP1TPMTMEN1
SCHEMBL2772941 0.82 TNFRSF1A (0.53) ALDH1A1TSHRTDP1TNFRSF1AHPGD
SCHEMBL7370467 0.81 TPMT (0.56) ALDH1A1TPMTMEN1KMT2AABCB1
SCHEMBL1730467 0.81 ALDH1A1 (0.39) ALDH1A1TSHRTDP1TPMTMEN1
SCHEMBL1730828 0.80 SMN1; SMN2 (0.53) ALDH1A1TDP1TPMTMEN1KMT2A
SCHEMBL14200099 0.78 ALDH1A1 (0.60) ALDH1A1TSHRTDP1TPMTMEN1
SCHEMBL13376134 0.78 ALDH1A1 (0.60) ALDH1A1TSHRTDP1TPMTMEN1
SCHEMBL26218849 0.78 ALDH1A1 (0.65) ALDH1A1TSHRTDP1TPMTMEN1
SCHEMBL1542233 0.77 ALDH1A1 (0.59) ALDH1A1TSHRTDP1TPMTMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2385039-B1 2-Iminoisoindolinone derivatives as thrombin receptor antagonists EISAI R&D MAN CO LTD (JP) 2014-03-12 EP disclosed
EP-2385039-B1 2-Iminoisoindolinone derivatives as thrombin receptor antagonists EISAI R&D MAN CO LTD (JP) 2014-03-12 EP disclosed
EP-1614680-B1 Process for preparing 2-iminopyrrolidine derivatives EISAI R&D MAN CO LTD (JP) 2011-12-21 EP disclosed
EP-1614680-B1 Process for preparing 2-iminopyrrolidine derivatives EISAI R&D MAN CO LTD (JP) 2011-12-21 EP disclosed
EP-1391451-B1 2-IMINOPYRROLIDINE DERIVATES EISAI R&D MAN CO LTD (JP) 2011-11-23 EP disclosed
WO-2011140936-A1 5,5-DISUBSTITUTED-2-IMINO-PYRROLIDINE DERIVATIVES, PREPARATION METHODS AND PHARMACEUTICAL USES THEREOF 上海恒瑞医药有限公司 (CN) 2011-11-17 WO disclosed
EP-2385039-A1 2-Iminoisoindolinone derivatives as thrombin receptor antagonists Eisai R&D Management Co., Ltd. (JP) 2011-11-09 EP disclosed
EP-2385039-A1 2-Iminoisoindolinone derivatives as thrombin receptor antagonists Eisai R&D Management Co., Ltd. (JP) 2011-11-09 EP disclosed
US-7244730-B2 2-iminopyrrolidine derivatives EISAI CO., LTD (JP) 2007-07-17 US disclosed
US-7244730-B2 2-iminopyrrolidine derivatives EISAI CO., LTD (JP) 2007-07-17 US disclosed
US-7244730-B2 2-iminopyrrolidine derivatives EISAI CO., LTD (JP) 2007-07-17 US disclosed
US-20050245592-A1 2-Iminopyrrolidine derivatives EISAI R&D MANAGEMENT CO., LTD. (JP) 2005-11-03 US disclosed
US-20050004204-A1 2-Iminopyrrolidine derivatives EISAI R&D MANAGEMENT CO., LTD. (JP) 2005-01-06 US disclosed
EP-1391451-A1 2-IMINOPYRROLIDINE DERIVATES Eisai Co., Ltd. (JP) 2004-02-25 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 (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-20050245592-A1 2-Iminopyrrolidine derivatives H1-2, H1-3, H1-0 ALDH1A1 443/4885TSHR 909/4885TDP1 3350/4885
US-20050004204-A1 2-Iminopyrrolidine derivatives H1-2, H1-3, H1-0 ALDH1A1 437/4885TSHR 911/4885TDP1 3355/4885

“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.