SCHEMBL95414

SCHEMBL95414

CCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DHFR P00374 9/20 0.64
KDM4E B2RXH2 2/20 0.61
MEN1 O00255 2/20 0.61
ALDH1A1 P00352 2/20 0.61
TYMS P04818 2/20 0.61
POLB P06746 2/20 0.61
HPGD P15428 2/20 0.61
KMT2A Q03164 2/20 0.61
HSD17B10 Q99714 2/20 0.61
TDP1 Q9NUW8 2/20 0.61
GAA P10253 1/20 0.61
AKR1B1 P15121 1/20 0.61
TSHR P16473 1/20 0.61
PTGS2 P35354 1/20 0.61
TLR4 O00206 1/20 0.52
LMNA P02545 1/20 0.52
TP53 P04637 1/20 0.52
GLA P06280 1/20 0.52
HMGB1 P09429 1/20 0.52
MAPT P10636 1/20 0.52

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
SCHEMBL12252979 0.93 DHFR (0.66) DHFRKDM4EMEN1ALDH1A1TYMS
Folic Acid SCHEMBL28187096 0.92 KDM4E (0.68) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL25630863 0.92 DHFR (0.63) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL17011394 0.92 DHFR (0.75) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL29578377 0.92 DHFR (0.75) DHFRKDM4EMEN1ALDH1A1TYMS
Folic Acid SCHEMBL28083228 0.92 KDM4E (0.67) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL17234844 0.91 KDM4E (0.63) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL14008776 0.91 KDM4E (0.63) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL12243056 0.91 KDM4E (0.63) DHFRKDM4EMEN1ALDH1A1TYMS
Folic Acid SCHEMBL3878 0.91 KDM4E (0.73) DHFRKDM4EMEN1ALDH1A1TYMS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2021145785-A1 BENZIMIDAZOLE DERIVATIVES AND SALTS THEREOF EXHIBITING AN ANTI-GERIATRIC EFFECT ФАРБЕР, Борис Славинович 2021-07-22 WO disclosed
US-20140079757-A1 ORAL DRUG DELIVERY FORMULATIONS BROWN RUDNICK LLP 2014-03-20 US disclosed
US-20120058097-A1 COMPOSITIONS INCLUDING A SODIUM CHANNEL BLOCKER AND A B VITAMIN MOLECULE AND METHODS OF USE THEREOF MS THERAPEUTICS LIMITED (GB) 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 (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-20120058097-A1 COMPOSITIONS INCLUDING A SODIUM CHANNEL BLOCKER AND A B VITAMIN MOLECULE AND METHODS OF USE THEREOF CACNA1B, KCNMB1, KCNB2 DHFR 702/4885KDM4E 2159/4885MEN1 2557/4885
US-20140079757-A1 ORAL DRUG DELIVERY FORMULATIONS PGF, MMP1, MMP26 DHFR 448/4885KDM4E 1603/4885MEN1 683/4885

“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.