Sugi Predict

Sugi Predict / Compounds / SCHEMBL6418552

SCHEMBL6418552

SCHEMBL6418552

CN(C(=O)C=C(O)C(=O)O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.41
▸ CYP2D6 P10635 1/20 0.41
▸ BCL2A1 Q16548 1/20 0.39
▸ BRD4 O60885 1/20 0.38
▸ MAPT P10636 2/20 0.35
▸ AOC3 Q16853 1/20 0.35
▸ CYP1A2 P05177 1/20 0.35
▸ HPGD P15428 1/20 0.35
▸ ALOX12 P18054 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ LMNA P02545 2/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ L3MBTL1 Q9Y468 1/20 0.35
▸ MEN1 O00255 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ UTS2R Q9UKP6 2/20 0.35
▸ MDM2 Q00987 1/20 0.34
▸ HDAC4 P56524 1/20 0.34
▸ HDAC7 Q8WUI4 1/20 0.34
▸ HDAC5 Q9UQL6 1/20 0.34

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
SCHEMBL6418462 0.85 CYP2D6 (0.39) CYP3A4CYP2D6BCL2A1BRD4CYP2C19
SCHEMBL6418467 0.85 CYP2D6 (0.39) CYP3A4CYP2D6BCL2A1BRD4CYP2C19
SCHEMBL6414122 0.85 MEN1 (0.47) CYP3A4CYP2D6LMNASMN1; SMN2MEN1
SCHEMBL6419995 0.84 KMT2A (0.41) AOC3CYP1A2HPGDCYP2C19SMN1; SMN2
SCHEMBL6417198 0.82 ALDH1A1 (0.40) CYP3A4MAPTAOC3CYP1A2HPGD
SCHEMBL6414283 0.79 AOC3 (0.40) CYP3A4CYP2D6BRD4AOC3CYP1A2
SCHEMBL6414288 0.79 AOC3 (0.40) CYP3A4CYP2D6BRD4AOC3CYP1A2
SCHEMBL6410960 0.74 BRD4 (0.50) CYP3A4CYP2D6BCL2A1BRD4MAPT
SCHEMBL6421216 0.73 POLB (0.47) LMNAL3MBTL1MEN1KMT2A
SCHEMBL6411537 0.72 RAB9A (0.55) BCL2A1SMN1; SMN2KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050043370-A1 HIV integrase inhibitors WALKER MICHAEL A (US) 2005-02-24 — — US disclosed
US-6803378-B2 FOR THERAPY AND PROPHYLAXIS OF ACQUIRED IMMUNE DEFICIENCY SYNDROME (AIDS), OR ARC BRISTOL-MYERS SQUIBB COMPANY 2004-10-12 — — US disclosed
US-20030181490-A1 HIV integrase inhibitors WALKER MICHAEL A (US) 2003-09-25 — — US disclosed
EP-1322599-A2 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-02 — — EP disclosed
US-20030027847-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2003-02-06 — — US disclosed
WO-2001096283-A9 HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2002-10-17 — — WO disclosed
WO-2001096283-A2 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2001-12-20 — — 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 (3 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-20050043370-A1 HIV integrase inhibitors AKR1C3, CBR3, CBR1 CYP3A4 159/4885CYP2D6 176/4885BCL2A1 1220/4885
US-20030181490-A1 HIV integrase inhibitors CBR1, CCR5, CCR1 CYP3A4 108/4885CYP2D6 172/4885BCL2A1 1202/4885
US-20030027847-A1 HIV integrase inhibitors CBR1, CCR5, CCR1 CYP3A4 108/4885CYP2D6 172/4885BCL2A1 1202/4885

“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.