SCHEMBL13660657

SCHEMBL13660657

CC(C)(C)Oc1c2occc2cc2ccc(=O)oc12

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 7/20 0.71
MAOA P21397 5/20 0.71
CYP2D6 P10635 2/20 0.71
CYP2A6 P11509 2/20 0.71
ACHE P22303 2/20 0.71
CYP2C19 P33261 2/20 0.71
CYP1A2 P05177 2/20 0.71
TSHR P16473 1/20 0.71
PDE4A P27815 1/20 0.71
MAPK1 P28482 1/20 0.71
SLC6A3 Q01959 1/20 0.71
CYP2A13 Q16696 1/20 0.71
KDM4E B2RXH2 6/20 0.64
HSD17B10 Q99714 4/20 0.64
POLB P06746 2/20 0.64
MAPT P10636 1/20 0.64
CA9 Q16790 4/20 0.60
ALDH1A1 P00352 5/20 0.57
BACE1 P56817 2/20 0.57
GAA P10253 2/20 0.57

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
Methoxsalen SCHEMBL19168 0.83 CYP3A4 (1.00) CYP3A4MAOACYP2D6CYP2A6ACHE
Methoxsalen SCHEMBL29376525 0.83 CYP3A4 (1.00) CYP3A4MAOACYP2D6CYP2A6ACHE
Methoxsalen SCHEMBL2302069 0.83 CYP3A4 (1.00) CYP3A4MAOACYP2D6CYP2A6ACHE
Methoxsalen SCHEMBL6142553 0.82 CYP3A4 (0.97) CYP3A4MAOACYP2D6CYP2A6ACHE
SCHEMBL8806449 0.79 CYP3A4 (0.71) CYP3A4MAOACYP2D6CYP2A6ACHE
SCHEMBL18788583 0.79 CYP3A4 (0.71) CYP3A4MAOACYP2D6CYP2A6ACHE
SCHEMBL7781220 0.77 CYP3A4 (0.72) CYP3A4MAOACYP2D6CYP2A6ACHE
Methoxsalen SCHEMBL9387169 0.77 CYP3A4 (0.86) CYP3A4MAOACYP2D6CYP2A6ACHE
SCHEMBL9184365 0.77 MAOA (0.76) CYP3A4MAOACYP2D6CYP2A6ACHE
SCHEMBL15946224 0.77 CYP3A4 (0.59) CYP3A4MAOACYP2D6CYP2A6ACHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9695189-B2 Chemical crosslinkers and compositions thereof Nguyen, Mark Quang (US) 2017-07-04 US disclosed
US-9695189-B2 Chemical crosslinkers and compositions thereof Nguyen, Mark Quang (US) 2017-07-04 US disclosed
US-20160143937-A1 METHODS OF USING CLEAVABLE DRUG CONJUGATES AND COMPOSITIONS THEREOF Nguyen, Mark Quang (US) 2016-05-26 US disclosed
US-20160129027-A1 CLEAVABLE DRUG CONJUGATES, COMPOSITIONS THEREOF AND METHODS OF USE Nguyen, Mark Quang (US) 2016-05-12 US disclosed
US-9295731-B2 Cleavable drug conjugates, compositions thereof and methods of use Nguyen, Mark Quang (US) 2016-03-29 US disclosed
US-20140294851-A1 CLEAVABLE DRUG CONJUGATES, COMPOSITIONS THEREOF AND METHODS OF USE Nguyen, Mark Quang (US) 2014-10-02 US disclosed
US-20140249319-A1 CHEMICAL CROSSLINKERS AND COMPOSITIONS THEREOF Nguyen, Mark Quang (US) 2014-09-04 US disclosed
US-20090258381-A1 Methods for Determining the Cleavability of Substrates FORSCHUNGSZENTRUM BORSTEL (DE) 2009-10-15 US disclosed
US-20090104633-A1 Kit for Highly Sensitive Detection Assays VYZKUMNY USTAV VETERINARNIHO LEKARSTVI (CZ) 2009-04-23 US disclosed
US-20090104633-A1 Kit for Highly Sensitive Detection Assays VYZKUMNY USTAV VETERINARNIHO LEKARSTVI (CZ) 2009-04-23 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 (5 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-20160129027-A1 CLEAVABLE DRUG CONJUGATES, COMPOSITIONS THEREOF AND METHODS OF USE PAICS, FOLH1, DHFR CYP3A4 675/4885MAOA 1095/4885CYP2D6 295/4885
US-20140249319-A1 CHEMICAL CROSSLINKERS AND COMPOSITIONS THEREOF CBR3, ERCC5, LIG3 CYP3A4 1525/4885MAOA 1267/4885CYP2D6 2096/4885
US-20140294851-A1 CLEAVABLE DRUG CONJUGATES, COMPOSITIONS THEREOF AND METHODS OF USE PAICS, FOLH1, DHFR CYP3A4 675/4885MAOA 1095/4885CYP2D6 295/4885
US-20160143937-A1 METHODS OF USING CLEAVABLE DRUG CONJUGATES AND COMPOSITIONS THEREOF SI, PAICS, FURIN CYP3A4 369/4885MAOA 1125/4885CYP2D6 201/4885
US-20090258381-A1 Methods for Determining the Cleavability of Substrates CTSF, ADAM17, ADAM10 CYP3A4 283/4885MAOA 742/4885CYP2D6 423/4885

“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.