SCHEMBL7429642

SCHEMBL7429642

CC(C)(C)OC(=O)CCCOc1cc([N+](=O)[O-])ccc1C#N

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.42
ALDH1A1 P00352 6/20 0.42
MEN1 O00255 3/20 0.40
KMT2A Q03164 3/20 0.40
LMNA P02545 3/20 0.40
POLB P06746 1/20 0.40
TDP1 Q9NUW8 3/20 0.39
RECQL P46063 1/20 0.39
RAB9A P51151 1/20 0.39
GAA P10253 2/20 0.39
VCAM1 P19320 1/20 0.39
KDM4E B2RXH2 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
HPGD P15428 1/20 0.37
TSHR P16473 1/20 0.37
GLA P06280 1/20 0.37

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
SCHEMBL362431 0.84 RAB9A (0.49) MAPTALDH1A1TDP1RECQLRAB9A
SCHEMBL362286 0.83 CA12 (0.46) MAPTALDH1A1TDP1RECQLRAB9A
SCHEMBL362429 0.83 CYP19A1 (0.38) MAPTALDH1A1LMNATDP1RECQL
SCHEMBL25412944 0.83 MAPT (0.47) MAPTALDH1A1MEN1KMT2ALMNA
SCHEMBL7973046 0.82 MAPT (0.43) MAPTALDH1A1MEN1KMT2APOLB
SCHEMBL2947864 0.81 LMNA (0.45) MAPTALDH1A1MEN1KMT2ALMNA
SCHEMBL7518552 0.80 MAPT (0.46) MAPTALDH1A1MEN1KMT2ALMNA
SCHEMBL10352701 0.78 CYP19A1 (0.55) MAPTALDH1A1KMT2ALMNATDP1
SCHEMBL16943483 0.78 VCAM1 (0.48) MAPTALDH1A1LMNATDP1RECQL
SCHEMBL27103147 0.78 RAB9A (0.40) MAPTALDH1A1MEN1KMT2ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1133484-A2 HETEROCYCLIC DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS AstraZeneca AB (SE) 2001-09-19 EP disclosed
WO-2000005223-A2 HETEROCYCLIC DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS ASTRAZENECA AB (SE) 2000-02-03 WO disclosed