SCHEMBL21083646

SCHEMBL21083646

CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2cc(-c3ccccc3)ccc2C#N)cc1

nearest known ligand 0.70

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
AGTR1 P30556 6/20 0.53
AGTR2 P50052 6/20 0.53
ABCC3 O15438 1/20 0.51
ABCC4 O15439 1/20 0.51
ABCB11 O95342 1/20 0.51
CYP3A4 P08684 1/20 0.51
PDE4D Q08499 1/20 0.51
PDE3A Q14432 1/20 0.51
SLCO1B3 Q9NPD5 1/20 0.51
TDP1 Q9NUW8 1/20 0.51
SLCO1B1 Q9Y6L6 1/20 0.51
PPARG P37231 2/20 0.46

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
SCHEMBL30849959 1.00 AGTR1 (0.53) AGTR1AGTR2ABCC3ABCC4ABCB11
SCHEMBL987699 0.91 AGTR1 (0.57) AGTR1AGTR2ABCC3ABCC4ABCB11
SCHEMBL21084028 0.83 AGTR1 (0.74) AGTR1AGTR2ABCC3ABCC4ABCB11
SCHEMBL30850002 0.83 AGTR1 (0.74) AGTR1AGTR2ABCC3ABCC4ABCB11
SCHEMBL21083867 0.83 AGTR1 (0.52) AGTR1AGTR2ABCC3ABCC4ABCB11
SCHEMBL30849975 0.83 AGTR1 (0.52) AGTR1AGTR2ABCC3ABCC4ABCB11
SCHEMBL7310143 0.82 AGTR1 (0.63) AGTR1AGTR2
SCHEMBL2578611 0.82 AGTR1 (0.67) AGTR1AGTR2PPARG
Hydrochloric Acid SCHEMBL7303166 0.82 AGTR1 (0.62) AGTR1AGTR2
SCHEMBL21083821 0.80 AGTR1 (0.56) AGTR1AGTR2PPARG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-12037324-B2 Biarylmethyl heterocycles BRISTOL-MYERS SQUIBB COMPANY (US) 2024-07-16 US disclosed
US-12037324-B2 Biarylmethyl heterocycles BRISTOL-MYERS SQUIBB COMPANY (US) 2024-07-16 US disclosed
US-12037324-B2 Biarylmethyl heterocycles BRISTOL-MYERS SQUIBB COMPANY (US) 2024-07-16 US disclosed
EP-3478672-B1 BIARYLMETHYL HETEROCYCLES UNIV MONTREAL (CA) 2024-04-10 EP disclosed
US-20230045357-A1 BIARYLMETHYL HETEROCYCLES Université de Montréal (CA) 2023-02-09 US disclosed
US-20230045357-A1 BIARYLMETHYL HETEROCYCLES Université de Montréal (CA) 2023-02-09 US disclosed
US-11407733-B2 Biarylmethyl heterocycles BRISTOL-MYERS SQUIBB COMPANY (US) 2022-08-09 US disclosed
US-20190202808-A1 BIARYLMETHYL HETEROCYCLES BRISTOL-MYERS SQUIBB COMPANY 2019-07-04 US disclosed
US-20190202808-A1 BIARYLMETHYL HETEROCYCLES BRISTOL-MYERS SQUIBB COMPANY 2019-07-04 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 (4 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-11407733-B2 Biarylmethyl heterocycles ARRB1, ADRB2, ADRB1 AGTR1 7/4885AGTR2 6/4885ABCC3 1583/4885
US-20190202808-A1 BIARYLMETHYL HETEROCYCLES ARRB1, ADRB2, ADRB1 AGTR1 7/4885AGTR2 6/4885ABCC3 1583/4885
US-12037324-B2 Biarylmethyl heterocycles ARRB1, ADRB2, ADRB1 AGTR1 7/4885AGTR2 6/4885ABCC3 1583/4885
US-20230045357-A1 BIARYLMETHYL HETEROCYCLES ARRB1, ADRB2, ADRB1 AGTR1 7/4885AGTR2 6/4885ABCC3 1583/4885

“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.