SCHEMBL51385

SCHEMBL51385

CN1C(C)(C)CN(c2cc(F)ccc2CN)S1(=O)=O

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AMPD2 Q01433 3/20 0.37
TDP1 Q9NUW8 1/20 0.33
NCF1 P14598 1/20 0.33
PER2 O15055 1/20 0.32
ALDH1A1 P00352 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
GRIA2 P42262 4/20 0.31
GRIA1 P42261 3/20 0.30
GRIA3 P42263 3/20 0.30
GRIA4 P48058 3/20 0.30
CRY1 Q16526 1/20 0.30
CRY2 Q49AN0 1/20 0.30
MPO P05164 1/20 0.30
P2RX7 Q99572 1/20 0.30

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
SCHEMBL51386 0.85 AMPD2 (0.38) AMPD2NCF1ALDH1A1L3MBTL1MPO
Hydrochloric Acid SCHEMBL52723 0.84 AMPD2 (0.37) AMPD2NCF1ALDH1A1L3MBTL1MPO
SCHEMBL12215851 0.78 CRY1 (0.39) TDP1NCF1PER2ALDH1A1L3MBTL1
Hydrochloric Acid SCHEMBL2528915 0.77 CRY1 (0.39) TDP1NCF1PER2ALDH1A1L3MBTL1
SCHEMBL52325 0.76 FFAR4 (0.38) AMPD2
SCHEMBL12215772 0.70 CA1 (0.40) PER2CRY1CRY2
SCHEMBL29817889 0.70 ALDH1A1 (0.59) NCF1ALDH1A1L3MBTL1MPO
Hydrochloric Acid SCHEMBL2531492 0.69 CA1 (0.39) PER2ALDH1A1CRY1CRY2
SCHEMBL52688 0.67 P2RX7 (0.41) PER2ALDH1A1L3MBTL1CRY2P2RX7
Hydrochloric Acid SCHEMBL2531529 0.66 P2RX7 (0.40) PER2ALDH1A1L3MBTL1CRY2P2RX7

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
EP-2280981-B1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-04-23 EP disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 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 (1 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-20090253677-A1 HIV Integrase Inhibitors DNTT, POLB, UNG AMPD2 797/4885TDP1 8/4885NCF1 1037/4885

“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.