SCHEMBL19635897

SCHEMBL19635897

CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MBOAT4 Q96T53 4/20 1.00
NOS2 P35228 9/20 0.75
KEAP1 Q14145 2/20 0.75
CYP3A4 P08684 2/20 0.75
CYP2C19 P33261 2/20 0.75
CYP2C9 P11712 1/20 0.75
NFE2L2 Q16236 3/20 0.74
USP7 Q93009 2/20 0.74
USP2 O75604 1/20 0.74
STAT3 P40763 1/20 0.74
CCR6 P51684 1/20 0.65
RORC P51449 1/20 0.64

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
SCHEMBL15469127 1.00 MBOAT4 (1.00) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL7716045 1.00 MBOAT4 (1.00) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL10078968 1.00 MBOAT4 (1.00) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL18682368 0.93 MBOAT4 (0.88) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL18682396 0.93 MBOAT4 (0.88) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL18682607 0.93 MBOAT4 (0.88) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL18682612 0.93 MBOAT4 (0.88) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL20983761 0.92 MBOAT4 (0.85) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL21022372 0.92 MBOAT4 (0.85) MBOAT4NOS2KEAP1CYP3A4CYP2C19
SCHEMBL18682395 0.92 MBOAT4 (0.85) MBOAT4NOS2KEAP1CYP3A4CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170333450-A1 COMPOSITIONS AND METHODS FOR TREATING HIV-ASSOCIATED COGNITIVE DYSFUNCTION THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA 2017-11-23 US 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-20170333450-A1 COMPOSITIONS AND METHODS FOR TREATING HIV-ASSOCIATED COGNITIVE DYSFUNCTION CD14, CCL2, CCR5 MBOAT4 3418/4885NOS2 14/4885KEAP1 107/4885

“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.