SCHEMBL544544

SCHEMBL544544

CCCCC1CC1(NC(=O)c1ccccc1)C(=O)OCC

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 3/20 0.46
MAPK1 P28482 1/20 0.46
HSD17B10 Q99714 2/20 0.42
CYP3A4 P08684 4/20 0.41
TSHR P16473 3/20 0.41
CYP1A2 P05177 3/20 0.41
CYP2C9 P11712 3/20 0.41
FAAH O00519 1/20 0.40
NAAA Q02083 1/20 0.40
SMN1; SMN2 Q16637 4/20 0.40
NPC1 O15118 1/20 0.40
GAA P10253 1/20 0.40
RAB9A P51151 1/20 0.40
KDM4E B2RXH2 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
SCHEMBL544684 0.86 CYP2C19 (0.44) CYP2C19MAPK1HSD17B10CYP3A4TSHR
SCHEMBL10071259 0.77 CYP3A4 (0.46) CYP2C19MAPK1HSD17B10CYP3A4TSHR
SCHEMBL27717119 0.77 MAPK1 (0.44) CYP2C19MAPK1HSD17B10FAAHSMN1; SMN2
SCHEMBL1740344 0.72 SMN1; SMN2 (0.50) HSD17B10SMN1; SMN2NPC1GAARAB9A
SCHEMBL1740252 0.72 MAPK1 (0.60) CYP2C19MAPK1HSD17B10FAAHNAAA
SCHEMBL544830 0.72 MAPK1 (0.44) CYP2C19MAPK1FAAHNPC1RAB9A
Benzoic Acid SCHEMBL1739284 0.69 MAPK1 (0.56) CYP2C19MAPK1HSD17B10TSHRFAAH
SCHEMBL11642022 0.69 HSD17B10 (0.44) MAPK1HSD17B10SMN1; SMN2NPC1GAA
SCHEMBL668809 0.69 P2RX7 (0.49) CYP2C19CYP3A4TSHRCYP1A2CYP2C9
SCHEMBL25199371 0.69 HSD17B10 (0.42) CYP2C19MAPK1HSD17B10FAAHSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8110699-B2 Cobalt-catalyzed asymmetric cyclopropanation of alkenes with α-nitrodiazoacetates UNIVERSITY OF SOUTH FLORIDA (US) 2012-02-07 US disclosed
US-8110699-B2 Cobalt-catalyzed asymmetric cyclopropanation of alkenes with α-nitrodiazoacetates UNIVERSITY OF SOUTH FLORIDA (US) 2012-02-07 US disclosed
US-20100081838-A1 Cobalt-Catalyzed Asymmetric Cyclopropanation of Alkenes with alpha-Nitrodiazoacetates UNIVERSITY OF SOUTH FLORIDA (US) 2010-04-01 US disclosed
US-20100081838-A1 Cobalt-Catalyzed Asymmetric Cyclopropanation of Alkenes with alpha-Nitrodiazoacetates UNIVERSITY OF SOUTH FLORIDA (US) 2010-04-01 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 (1 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-20100081838-A1 Cobalt-Catalyzed Asymmetric Cyclopropanation of Alkenes with alpha-Nitrodiazoacetates PPOX, IDH3A, HMOX2 CYP2C19 839/4885MAPK1 3601/4885HSD17B10 392/4885

“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.