SCHEMBL2212062

SCHEMBL2212062

CC(C)(C)C(=O)Nc1cc(Cl)ccc1CO

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 7/20 0.52
MEN1 O00255 6/20 0.52
RAB9A P51151 2/20 0.52
PDK1 Q15118 2/20 0.48
PDK2 Q15119 2/20 0.48
PDK3 Q15120 2/20 0.48
PDK4 Q16654 2/20 0.48
NPC1 O15118 1/20 0.47
HTT P42858 2/20 0.44
MAPT P10636 2/20 0.44
LMNA P02545 1/20 0.44
POLB P06746 2/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
ALDH1A1 P00352 2/20 0.41
PTGES O14684 1/20 0.41
CETP P11597 1/20 0.41
NHERF1 O14745 1/20 0.40
KDM4E B2RXH2 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
GAA P10253 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
SCHEMBL9373094 0.82 KDM4E (0.54) KMT2AMEN1MAPTLMNAPOLB
SCHEMBL3792617 0.82 KMT2A (0.58) KMT2AMEN1RAB9APDK1PDK2
SCHEMBL31021659 0.81 IDO1 (0.46) KMT2AMEN1HTTMAPTLMNA
SCHEMBL7470294 0.80 MEN1 (0.74) KMT2AMEN1RAB9APDK1PDK2
SCHEMBL16052826 0.78 PDK1 (0.46) KMT2AMEN1PDK1PDK2PDK3
SCHEMBL4567645 0.78 KMT2A (0.55) KMT2AMEN1RAB9APDK1PDK2
SCHEMBL14254880 0.77 PDK1 (0.69) KMT2AMEN1RAB9APDK1PDK2
SCHEMBL31718129 0.77 PDK1 (0.69) KMT2AMEN1RAB9APDK1PDK2
SCHEMBL1307490 0.76 KDM4E (0.63) KMT2AMEN1RAB9AALDH1A1PTGES
SCHEMBL18088737 0.76 POLB (0.58) KMT2AMEN1RAB9APDK1PDK2

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 35 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2013213-B1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2011-07-27 EP disclosed
EP-2013213-B1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2011-07-27 EP disclosed
US-7544680-B2 Constrained compounds as CGRP-receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2009-06-09 US disclosed
US-7544680-B2 Constrained compounds as CGRP-receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2009-06-09 US disclosed
US-7544680-B2 Constrained compounds as CGRP-receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2009-06-09 US disclosed
US-20090099176-A1 PYRROLOPYRIDINE-2-CARBOXYLIC ACID AMIDES PROSIDION LIMITED (GB) 2009-04-16 US disclosed
US-20090099176-A1 PYRROLOPYRIDINE-2-CARBOXYLIC ACID AMIDES PROSIDION LIMITED (GB) 2009-04-16 US disclosed
EP-1819332-B1 PYRROLOPYRIDINE-2-CARBOXYLIC ACID AMIDES PROSIDION LTD (GB) 2009-03-11 EP disclosed
EP-2013213-A2 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS Brystol-Myers Squibb Company (US) 2009-01-14 EP disclosed
US-7470679-B2 Constrained compounds as CGRP-receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2008-12-30 US disclosed
WO-2007130860-A2 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-11-15 WO disclosed
US-20070259850-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY 2007-11-08 US disclosed
US-20070259850-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY 2007-11-08 US disclosed
US-20070259850-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY 2007-11-08 US disclosed
EP-1819332-A2 PYRROLOPYRIDINE-2-CARBOXYLIC ACID AMIDES Prosidion Limited (GB) 2007-08-22 EP disclosed
EP-1809633-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS Brystol-Myers Squibb Company (US) 2007-07-25 EP disclosed
US-20060229447-A1 Constrained compounds as CGRP-receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2006-10-12 US disclosed
WO-2006059164-A2 PYRROLOPYRIDINE-2-CARBOXYLIC ACID AMIDES PROSIDION LIMITED (GB) 2006-06-08 WO disclosed
WO-2006052378-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2006-05-18 WO disclosed
US-20060094707-A1 Constrained compounds as CGRP-receptor antagonists BRISTOL-MYERS SQUIBB COMPANY 2006-05-04 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 (4 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-20060229447-A1 Constrained compounds as CGRP-receptor antagonists CALCR, BDKRB2, CALCRL KMT2A 4453/4885MEN1 1262/4885RAB9A 2718/4885
US-20070259850-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS CALCR, BDKRB2, CALCRL KMT2A 4453/4885MEN1 1262/4885RAB9A 2718/4885
US-20060094707-A1 Constrained compounds as CGRP-receptor antagonists CALCR, BDKRB2, CALCRL KMT2A 4453/4885MEN1 1262/4885RAB9A 2718/4885
US-20090099176-A1 PYRROLOPYRIDINE-2-CARBOXYLIC ACID AMIDES PC, GOT2, PDK1 KMT2A 2295/4885MEN1 4007/4885RAB9A 3751/4885

“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.