SCHEMBL20189835

SCHEMBL20189835

N#Cc1ccc(-c2ccncc2[N+](=O)[O-])cc1

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
SLC22A12 Q96S37 6/20 0.47
CYP11B2 P19099 4/20 0.45
VCAM1 P19320 2/20 0.43
CYP11B1 P15538 1/20 0.40
ALDH1A1 P00352 3/20 0.39
LRRK2 Q5S007 2/20 0.38
MERTK Q12866 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
HTT P42858 1/20 0.38
RAB9A P51151 1/20 0.38

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
SCHEMBL11908199 0.80 RPS6KA3 (0.43) SLC22A12ALDH1A1TDP1HTTRAB9A
SCHEMBL28763125 0.80 RPS6KA3 (0.58) SLC22A12ALDH1A1TDP1HTTRAB9A
SCHEMBL29939436 0.80 ALDH1A1 (0.57) SLC22A12ALDH1A1TDP1HTTRAB9A
SCHEMBL3591834 0.80 ALDH1A1 (0.57) SLC22A12ALDH1A1TDP1HTTRAB9A
SCHEMBL3171796 0.80 MEN1 (0.45) SLC22A12ALDH1A1TDP1HTTRAB9A
SCHEMBL4952534 0.80 AHR (0.42) SLC22A12ALDH1A1TDP1HTTRAB9A
SCHEMBL29973546 0.79 ALDH1A1 (0.61) CYP11B2CYP11B1ALDH1A1TDP1HTT
SCHEMBL20189898 0.79 ALDH1A1 (0.61) CYP11B2CYP11B1ALDH1A1TDP1HTT
SCHEMBL6981433 0.78 ALDH1A1 (0.65) VCAM1ALDH1A1MERTKTDP1
SCHEMBL27806615 0.76 VCAM1 (0.58) VCAM1ALDH1A1MERTKTDP1

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
CN-110225912-B GSK-3 inhibitors 百时美施贵宝公司 2022-10-21 CN disclosed
EP-3544980-B1 GSK-3 INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2021-10-13 EP disclosed
US-10774086-B2 GSK-3 inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2020-09-15 US disclosed
US-10774086-B2 GSK-3 inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2020-09-15 US disclosed
EP-3544980-A1 GSK-3 INHIBITORS Bristol-Myers Squibb Company (US) 2019-10-02 EP disclosed
US-20190276463-A1 GSK-3 INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2019-09-12 US disclosed
US-20190276463-A1 GSK-3 INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2019-09-12 US disclosed
WO-2018098411-A1 GSK-3 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2018-05-31 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-20190276463-A1 GSK-3 INHIBITORS GSK3B, GSK3A, GSKIP SLC22A12 3915/4885CYP11B2 265/4885VCAM1 4022/4885
US-10774086-B2 GSK-3 inhibitors GSK3B, GSK3A, GSKIP SLC22A12 3915/4885CYP11B2 265/4885VCAM1 4022/4885

“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.