SCHEMBL3120987

SCHEMBL3120987

CC[C](CC(N)=O)c1ccnc(Br)c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 5/20 0.43
CA12 O43570 2/20 0.39
CA9 Q16790 2/20 0.39
KDM1A O60341 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38
CYP1A2 P05177 2/20 0.36
POLB P06746 1/20 0.36
KDM4E B2RXH2 3/20 0.36
CYP3A4 P08684 2/20 0.36
LMNA P02545 1/20 0.36
TSHR P16473 1/20 0.36
PREP P48147 1/20 0.35
GABRP O00591 1/20 0.33
GABRD O14764 1/20 0.33
GABRA1 P14867 1/20 0.33
GABRB1 P18505 1/20 0.33
GABRG2 P18507 1/20 0.33
GABRB3 P28472 1/20 0.33
GABRA5 P31644 1/20 0.33

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
SCHEMBL3466469 0.84 AR (0.38) ARCA12CA9KDM1AHDAC1
SCHEMBL3465381 0.83 AR (0.43) ARCA12CA9KDM1AHDAC1
SCHEMBL3464626 0.78 KDM4D (0.36) CYP1A2POLBKDM4ECYP3A4LMNA
SCHEMBL30770731 0.77 ATM (0.45) ARCA12CA9KDM1AHDAC1
SCHEMBL568309 0.77 ATM (0.45) ARCA12CA9KDM1AHDAC1
Bromide SCHEMBL27949951 0.76 ATM (0.44) ARCA12CA9KDM1AHDAC1
SCHEMBL27827224 0.75 AR (0.40) ARCA12CA9KDM1AHDAC1
SCHEMBL31026889 0.75 PARP1 (0.48) KDM1AHDAC1HDAC6KDM4ETSHR
SCHEMBL3127472 0.75 PARP1 (0.48) KDM1AHDAC1HDAC6KDM4ETSHR
SCHEMBL30315883 0.74 KDM4E (0.55) CA12CA9KDM1AHDAC1HDAC6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2346868-B1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2016-01-27 EP disclosed
US-8338610-B2 Pyridinyl compounds useful as intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-25 US disclosed
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-31 US disclosed
US-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-15 US disclosed
WO-2010036632-A1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-01 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-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists CCR1, CCR3, CCR4 AR 1940/4885CA12 3019/4885CA9 1728/4885
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates CCR1, CCRL2, CCR4 AR 4299/4885CA12 4373/4885CA9 3842/4885

“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.