SCHEMBL3995240

SCHEMBL3995240

CC(C)(C)c1ccc(Nc2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)C(=O)O)cc1

nearest known ligand 0.45

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ ITGA4 P13612 16/20 0.45
▸ ITGB1 P05556 14/20 0.45
▸ ITGB7 P26010 9/20 0.45
▸ KMT2A Q03164 1/20 0.41
▸ KIFC1 Q9BW19 1/20 0.41
▸ PDK1 Q15118 1/20 0.41
▸ PDK2 Q15119 1/20 0.41
▸ PDK3 Q15120 1/20 0.41
▸ PDK4 Q16654 1/20 0.41

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
SCHEMBL5926662 0.93 ITGA4 (0.46) ITGA4ITGB1ITGB7
SCHEMBL5927573 0.93 ITGA4 (0.45) ITGA4ITGB1ITGB7KIFC1
SCHEMBL3995536 0.92 KIFC1 (0.48) ITGA4ITGB1ITGB7KIFC1PDK1
SCHEMBL5926194 0.92 ITGA4 (0.46) ITGA4ITGB1ITGB7
SCHEMBL5927210 0.91 ITGA4 (0.45) ITGA4ITGB1ITGB7KMT2AKIFC1
SCHEMBL5926197 0.91 SERPINE1 (0.49) ITGA4ITGB1ITGB7KIFC1PDK1
SCHEMBL3998542 0.91 ITGA4 (0.48) ITGA4ITGB1ITGB7
SCHEMBL3992357 0.90 ITGA4 (0.44) ITGA4ITGB1ITGB7
SCHEMBL3999068 0.90 ITGA4 (0.44) ITGA4ITGB1ITGB7
SCHEMBL8337057 0.90 ITGA4 (0.43) ITGA4ITGB1ITGB7

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-7544699-B2 Aryl and heteroaryl compounds, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2009-06-09 — — US disclosed
US-7544699-B2 Aryl and heteroaryl compounds, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2009-06-09 — — US disclosed
US-7544699-B2 Aryl and heteroaryl compounds, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2009-06-09 — — US disclosed
US-20060276518-A1 Aryl and heteroaryl compounds and methods to modulate coagulation TRANSTECH PHARMA, INC. 2006-12-07 — — US disclosed
US-7122580-B2 Aryl and heteroaryl compounds and methods to modulate coagulation TRANSTECH PHARMA, INC. (US) 2006-10-17 — — US disclosed
US-20050059705-A1 Aryl and heteroaryl compounds, compositions, and methods of use VTVX HOLDINGS I LLC 2005-03-17 — — US disclosed
WO-2005014533-A2 ARYL AND HETEROARYL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE TRANSTECH PHARMA, INC. (US) 2005-02-17 — — 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-20060276518-A1 Aryl and heteroaryl compounds and methods to modulate coagulation TFPI, F9, F2 ITGA4 312/4885ITGB1 240/4885ITGB7 762/4885
US-20050059705-A1 Aryl and heteroaryl compounds, compositions, and methods of use TFPI, F3, F2 ITGA4 1170/4885ITGB1 826/4885ITGB7 926/4885

“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.

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