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Sugi Predict / Compounds / Trimetrexate

Trimetrexate

Trimetrexate

SCHEMBL6023395

COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F.OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O

nearest known ligand 0.40

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ADA

The experimentally established mechanism targets of Trimetrexate. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ DHFR P00374 3/20 0.40
▸ ALDH1A1 P00352 2/20 0.40
▸ BLM P54132 2/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ ESR1 P03372 1/20 0.40
▸ CHRM2 P08172 1/20 0.40
▸ HTR1A P08908 1/20 0.40
▸ MAPT P10636 1/20 0.40
▸ CHRM1 P11229 1/20 0.40
▸ HPGD P15428 1/20 0.40
▸ MAOA P21397 1/20 0.40
▸ DRD1 P21728 1/20 0.40
▸ ACHE P22303 1/20 0.40
▸ PTGS1 P23219 1/20 0.40
▸ SLC6A2 P23975 1/20 0.40
▸ PDE4A P27815 1/20 0.40
▸ OPRM1 P35372 1/20 0.40
▸ DRD3 P35462 1/20 0.40
▸ SLC6A3 Q01959 1/20 0.40
▸ KMT2A Q03164 1/20 0.40

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
Trimetrexate SCHEMBL4453809 0.87 LMNA (0.41) DHFRALDH1A1BLMMEN1ESR1
Trimetrexate SCHEMBL4877447 0.87 DHFR (0.52) DHFRALDH1A1BLMMEN1ESR1
Trimetrexate SCHEMBL19100456 0.81 DHFR (0.59) DHFRALDH1A1BLMMEN1ESR1
Trimetrexate SCHEMBL5056582 0.81 DHFR (0.60) DHFRALDH1A1BLMMEN1ESR1
Trimetrexate SCHEMBL2480711 0.79 LMNA (0.34) LMNA
Pentostatin SCHEMBL724965 0.73 LMNA (0.66) BLMLMNASMN1; SMN2PMP22ADORA2A
Fludarabine SCHEMBL4455725 0.70 LMNA (0.47) PDE3ALMNASMN1; SMN2DNMT1FPR2
Trimetrexate SCHEMBL28307994 0.68 TDP1 (0.50) DHFRALDH1A1BLMMEN1ESR1
Trimetrexate SCHEMBL28146995 0.67 DHFR (0.68) DHFRALDH1A1BLMMEN1ESR1
Trimetrexate SCHEMBL28318532 0.67 CA5A (0.59) DHFRALDH1A1BLMMEN1ESR1

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
EP-1651211-A4 COMBINATION OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX INC (US) 2006-11-22 — — EP disclosed
EP-1651211-A2 COMBINATION OF DRUGS FOR THE TREATMENT OF NEOPLASMS Combinatorx, Incorporated (US) 2006-05-03 — — EP disclosed
WO-2005011572-A2 COMBINATION OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2005-02-10 — — WO disclosed