SCHEMBL21776901

SCHEMBL21776901

Cn1nccc1C(=O)Nc1ccc(-c2nc3cccc(C(C)(C)O)c3o2)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CEPT1 Q9Y6K0 3/20 0.56
RAB9A P51151 9/20 0.48
NPC1 O15118 8/20 0.48
CYP1A2 P05177 2/20 0.48
CYP2C19 P33261 2/20 0.48
CYP2D6 P10635 1/20 0.48
SMN1; SMN2 Q16637 3/20 0.46
ALDH1A1 P00352 4/20 0.44
NAMPT P43490 1/20 0.44
KDM4E B2RXH2 2/20 0.44
XBP1 P17861 1/20 0.44
KMT2A Q03164 3/20 0.43
MEN1 O00255 2/20 0.43
LMNA P02545 2/20 0.43
MAPT P10636 2/20 0.42
THRB P10828 1/20 0.42
CETP P11597 2/20 0.41
PKM P14618 1/20 0.41
HPGD P15428 2/20 0.40
CYP3A4 P08684 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
SCHEMBL24125065 0.86 CETP (0.56) CEPT1RAB9ANPC1CYP1A2CYP2C19
SCHEMBL21776914 0.85 DHODH (0.57) RAB9ANPC1CYP1A2CYP2C19CYP2D6
SCHEMBL24124137 0.85 RAB9A (0.57) CEPT1RAB9ANPC1CYP1A2CYP2C19
SCHEMBL21776895 0.84 RAB9A (0.50) CEPT1RAB9ANPC1CYP1A2CYP2C19
SCHEMBL21776947 0.83 RAB9A (0.52) CEPT1RAB9ANPC1CYP1A2CYP2C19
SCHEMBL24124722 0.83 RAB9A (0.49) RAB9ANPC1CYP1A2CYP2C19CYP2D6
SCHEMBL21777021 0.83 RAB9A (0.49) RAB9ANPC1CYP1A2CYP2C19CYP2D6
SCHEMBL21776886 0.82 CETP (0.57) RAB9ANPC1CYP1A2CYP2C19CYP2D6
SCHEMBL21776909 0.82 CEPT1 (0.56) CEPT1RAB9ANPC1CYP1A2CYP2C19
SCHEMBL24124606 0.81 RAB9A (0.47) RAB9ANPC1CYP1A2CYP2C19CYP2D6

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-20210395242-A1 HETEROCYCLIC COMPOUNDS AS AHR MODULATORS JAGUAHR THERAPEUTICS PTE LTD (SG) 2021-12-23 US disclosed
US-20210395242-A1 HETEROCYCLIC COMPOUNDS AS AHR MODULATORS JAGUAHR THERAPEUTICS PTE LTD (SG) 2021-12-23 US disclosed
EP-3843853-A1 HETEROCYCLIC COMPOUNDS AS AHR MODULATORS JAGUAHR THERAPEUTICS PTE LTD (SG) 2021-07-07 EP disclosed
WO-2020043880-A1 HETEROCYCLIC COMPOUNDS AS AHR MODULATORS JAGUAHR THERAPEUTICS PTE LTD (SG) 2020-03-05 WO 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-20210395242-A1 HETEROCYCLIC COMPOUNDS AS AHR MODULATORS AHR, ARNT, AIPL1 CEPT1 1277/4885RAB9A 509/4885NPC1 1455/4885

“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.