Sugi Predict

Sugi Predict / Compounds / SCHEMBL12252979

SCHEMBL12252979

SCHEMBL12252979

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

nearest known ligand 0.66

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ DHFR P00374 9/20 0.66
▸ KDM4E B2RXH2 1/20 0.58
▸ MEN1 O00255 1/20 0.58
▸ ALDH1A1 P00352 1/20 0.58
▸ TYMS P04818 1/20 0.58
▸ POLB P06746 1/20 0.58
▸ GAA P10253 1/20 0.58
▸ AKR1B1 P15121 1/20 0.58
▸ HPGD P15428 1/20 0.58
▸ TSHR P16473 1/20 0.58
▸ PTGS2 P35354 1/20 0.58
▸ KMT2A Q03164 1/20 0.58
▸ HSD17B10 Q99714 1/20 0.58
▸ TDP1 Q9NUW8 1/20 0.58

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
SCHEMBL95414 0.93 DHFR (0.64) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL25630863 0.90 DHFR (0.63) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL14008776 0.89 KDM4E (0.63) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL12243056 0.89 KDM4E (0.63) DHFRKDM4EMEN1ALDH1A1TYMS
SCHEMBL17234844 0.89 KDM4E (0.63) DHFRKDM4EMEN1ALDH1A1TYMS
Folic Acid SCHEMBL3878 0.89 KDM4E (0.73) DHFRKDM4EMEN1ALDH1A1TYMS
Folic Acid SCHEMBL6470174 0.89 KDM4E (0.73) DHFRKDM4EMEN1ALDH1A1TYMS
Folic Acid SCHEMBL12148554 0.89 KDM4E (0.73) DHFRKDM4EMEN1ALDH1A1TYMS
Folic Acid SCHEMBL29677832 0.89 KDM4E (0.73) DHFRKDM4EMEN1ALDH1A1TYMS
Folic Acid SCHEMBL28187096 0.89 KDM4E (0.68) 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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8658652-B2 Antifolate combinations CHELSEA THERAPEUTICS, INC. (US) 2014-02-25 — — US disclosed
US-8530653-B2 Enzyme inhibiting compounds CHELSEA THERAPEUTICS, INC. (US) 2013-09-10 — — US disclosed
US-20110237609-A1 ANTIFOLATE COMPOSITIONS CHELSEA THERAPEUTICS, INC. 2011-09-29 — — US disclosed
US-20110152276-A1 SUBSTITUTED PYRROLO[2,3-D]PYRIMIDINES AS ANTIFOLATES Chelsea Thereapeutics, Inc. 2011-06-23 — — US disclosed
US-20110124650-A1 STABLE CRYSTALLINE SALTS OF ANTIFOLATE COMPOUNDS CHELSEA THERAPEUTICS, INC. 2011-05-26 — — US disclosed
US-20110112126-A1 ENZYME INHIBITING COMPOUNDS CHELSEA THERAPEUTICS, INC. 2011-05-12 — — 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 (4 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-20110152276-A1 SUBSTITUTED PYRROLO[2,3-D]PYRIMIDINES AS ANTIFOLATES CCR9, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, CCNO DHFR 105/4885KDM4E 1333/4885MEN1 4741/4885
US-20110124650-A1 STABLE CRYSTALLINE SALTS OF ANTIFOLATE COMPOUNDS UACA, CCL11, ACKR3 DHFR 5/4885KDM4E 3269/4885MEN1 3445/4885
US-20110112126-A1 ENZYME INHIBITING COMPOUNDS FPGS, DHFR, TYMS DHFR 2/4885KDM4E 635/4885MEN1 4057/4885
US-20110237609-A1 ANTIFOLATE COMPOSITIONS DHFR, TYMS, MTHFD1 DHFR 1/4885KDM4E 2238/4885MEN1 2985/4885

“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.