SCHEMBL2084827

SCHEMBL2084827

COc1c(C)cc(C[CH]C(=O)N2CCC(N3CCCCC3)CC2)cc1C

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PKM P14618 2/20 0.49
L3MBTL3 Q96JM7 8/20 0.47
L3MBTL1 Q9Y468 7/20 0.47
ALDH1A1 P00352 2/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C19 P33261 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
MBTD1 Q05BQ5 4/20 0.41
TP53BP1 Q12888 1/20 0.39
L3MBTL4 Q8NA19 1/20 0.39
KDM4E B2RXH2 2/20 0.39
MAPT P10636 1/20 0.39
G6PD P11413 1/20 0.39
HPGD P15428 1/20 0.39
CACNA1B Q00975 1/20 0.39
APBA1 Q02410 1/20 0.39
HSD17B10 Q99714 1/20 0.39
APOBEC3G Q9HC16 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
MEN1 O00255 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
SCHEMBL2088390 0.87 L3MBTL3 (0.50) L3MBTL3L3MBTL1ALDH1A1CYP2D6CYP2C19
SCHEMBL2086811 0.80 KDM4E (0.39) PKML3MBTL3L3MBTL1ALDH1A1KDM4E
SCHEMBL3279492 0.79 L3MBTL3 (0.50) L3MBTL3L3MBTL1ALDH1A1CYP2D6CYP2C19
SCHEMBL2086480 0.78 ALDH1A1 (0.45) PKML3MBTL3L3MBTL1ALDH1A1KDM4E
SCHEMBL5394689 0.77 CALCRL (0.41) L3MBTL3L3MBTL1ALDH1A1CYP2D6CYP2C19
SCHEMBL6222355 0.74 L3MBTL3 (0.43) L3MBTL3L3MBTL1ALDH1A1MBTD1HPGD
SCHEMBL3357947 0.73 L3MBTL3 (0.38) L3MBTL3L3MBTL1
SCHEMBL3284870 0.72 CCR5 (0.41) L3MBTL3L3MBTL1ALDH1A1MBTD1HPGD
SCHEMBL3285188 0.72 CCR5 (0.41) L3MBTL3L3MBTL1ALDH1A1MBTD1HPGD
SCHEMBL5250813 0.72 CCR3 (0.38) L3MBTL3L3MBTL1ALDH1A1KDM4E

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
US-7897603-B2 Selected CGRP-antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-01 US disclosed
US-20090253680-A1 SELECTED CGRP-ANTAGONISTS, PROCESSES FOR PREPARING THEM AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-10-08 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-20090253680-A1 SELECTED CGRP-ANTAGONISTS, PROCESSES FOR PREPARING THEM AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS CALCRL, CALCR, BDKRB2 PKM 2745/4885L3MBTL3 4709/4885L3MBTL1 4441/4885

“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.