SCHEMBL114449

SCHEMBL114449

Cc1cccc(C2C=CC=C2)c1C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 6/20 0.46
HTR2A P28223 2/20 0.42
HTR2B P41595 2/20 0.42
TRPA1 O75762 1/20 0.39
ATM Q13315 1/20 0.39
PBRM1 Q86U86 2/20 0.35
CYP1A2 P05177 1/20 0.35
CYP2A6 P11509 1/20 0.35
TSHR P16473 2/20 0.33
ALDH1A1 P00352 2/20 0.33
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33
CA7 P43166 1/20 0.33
CA9 Q16790 1/20 0.33
ACHE P22303 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
KEAP1 Q14145 1/20 0.31
NFE2L2 Q16236 1/20 0.31

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
SCHEMBL17393757 0.75 ACHE (0.47) HTR2CHTR2AHTR2BPBRM1TSHR
SCHEMBL24385162 0.75 HTR2C (0.41) HTR2CHTR2AHTR2BTRPA1ATM
SCHEMBL15451802 0.74 HTR2C (0.40) HTR2CHTR2AHTR2BTRPA1ATM
SCHEMBL15933356 0.74 HTR2C (0.40) HTR2CHTR2AHTR2BTRPA1ATM
SCHEMBL16956125 0.70 HTR2C (0.74) HTR2CHTR2AHTR2BTRPA1ATM
Water SCHEMBL29282906 0.68 TRPA1 (0.55) TRPA1ATMCYP1A2CYP2A6TSHR
SCHEMBL11245053 0.68 HTR2C (0.46) HTR2CHTR2AHTR2BTRPA1ATM
SCHEMBL40704 0.68
SCHEMBL5494561 0.68 TRPA1 (0.61) TRPA1ATMCYP1A2CYP2A6TSHR
SCHEMBL2356008 0.67 HTR2C (0.41) HTR2CHTR2AHTR2BTRPA1ATM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2424834-B1 SYNTHESIS OF TETRACYCLINES AND INTERMEDIATES THEREOF HARVARD COLLEGE (US) 2018-07-11 EP disclosed
US-9688644-B2 Synthesis of Tetracyclines and intermediates thereto PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2017-06-27 US disclosed
US-20160002183-A1 SYNTHESIS OF TETRACYCLINES AND INTERMEDIATES THERETO PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2016-01-07 US disclosed
US-9073829-B2 Synthesis of tetracyclines and intermediates thereto PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2015-07-07 US disclosed
US-20120115818-A1 SYNTHESIS OF TETRACYCLINES AND INTERMEDIATES THERETO PRESIDENT AND FELOWS OF HARVARD COLLEGE (US) 2012-05-10 US disclosed
EP-2424834-A2 SYNTHESIS OF TETRACYCLINES AND INTERMEDIATES THERETO President and Fellows of Harvard College (US) 2012-03-07 EP disclosed
WO-2010126607-A2 SYNTHESIS OF TETRACYCLINES AND INTERMEDIATES THERETO PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2010-11-04 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 (2 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-20120115818-A1 SYNTHESIS OF TETRACYCLINES AND INTERMEDIATES THERETO TET1, TET3, TYMS HTR2C 3166/4885HTR2A 3616/4885HTR2B 2707/4885
US-20160002183-A1 SYNTHESIS OF TETRACYCLINES AND INTERMEDIATES THERETO TECR, TAOK1, TET1 HTR2C 3833/4885HTR2A 4348/4885HTR2B 4017/4885

“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.