SCHEMBL10013657

SCHEMBL10013657

O=C(CBr)NCCN1CCCC1

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CA12 O43570 3/20 0.55
CA1 P00915 3/20 0.55
CA2 P00918 3/20 0.55
CA9 Q16790 3/20 0.55
NPC1 O15118 1/20 0.53
ALDH1A1 P00352 4/20 0.52
GAA P10253 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
MAPT P10636 2/20 0.47
KDM4E B2RXH2 2/20 0.47
KMT2A Q03164 2/20 0.47
CYP2D6 P10635 2/20 0.47
MEN1 O00255 1/20 0.45
POLB P06746 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
CYP1A2 P05177 1/20 0.45
CYP2C9 P11712 1/20 0.45

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
SCHEMBL20249046 0.98 CA12 (0.56) CA12CA1CA2CA9NPC1
SCHEMBL3852333 0.83 KMT2A (0.58) CA12CA1CA2CA9SMN1; SMN2
SCHEMBL11028517 0.82 CA12 (0.56) CA12CA1CA2CA9NPC1
SCHEMBL13661591 0.80 MAPT (0.70) CA12CA1CA2CA9NPC1
SCHEMBL5822282 0.80 CA12 (0.58) CA12CA1CA2CA9NPC1
SCHEMBL84386 0.80 CA12 (0.55) CA12CA1CA2CA9NPC1
SCHEMBL7540534 0.80 CA12 (0.55) CA12CA1CA2CA9NPC1
SCHEMBL4283848 0.80 ALDH1A1 (0.81) CA12CA1CA2CA9NPC1
SCHEMBL18608322 0.79 MAPT (0.48) CA12CA1CA2CA9ALDH1A1
Hydrochloric Acid SCHEMBL23722070 0.78 CA12 (0.53) CA12CA1CA2CA9NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9709557-B2 Anthraquinone based near IR emitting compounds and uses thereof Life Technologies Corporation (US) 2017-07-18 US disclosed
US-9709557-B2 Anthraquinone based near IR emitting compounds and uses thereof Life Technologies Corporation (US) 2017-07-18 US disclosed
US-20150168383-A1 ANTHRAQUINONE BASED NEAR IR EMITTING COMPOUNDS AND USES THEREOF Life Technologies Corporation 2015-06-18 US disclosed
US-20150168383-A1 ANTHRAQUINONE BASED NEAR IR EMITTING COMPOUNDS AND USES THEREOF Life Technologies Corporation 2015-06-18 US disclosed
US-8999965-B2 Anthraquinone based near IR emitting compounds and uses thereof Life Technologies Corporation (US) 2015-04-07 US disclosed
US-8999965-B2 Anthraquinone based near IR emitting compounds and uses thereof Life Technologies Corporation (US) 2015-04-07 US disclosed
US-20120028249-A1 ANTHRAQUINONE BASED NEAR IR EMITTING COMPOUNDS AND USES THEREOF Life Technologies Corporation (US) 2012-02-02 US disclosed
US-20120028249-A1 ANTHRAQUINONE BASED NEAR IR EMITTING COMPOUNDS AND USES THEREOF Life Technologies Corporation (US) 2012-02-02 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 (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-20120028249-A1 ANTHRAQUINONE BASED NEAR IR EMITTING COMPOUNDS AND USES THEREOF ANTXR2, AAAS, IK CA12 1502/4885CA1 1493/4885CA2 2754/4885
US-20150168383-A1 ANTHRAQUINONE BASED NEAR IR EMITTING COMPOUNDS AND USES THEREOF ANTXR2, AAAS, IK CA12 1502/4885CA1 1493/4885CA2 2754/4885

“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.