SCHEMBL21836492

SCHEMBL21836492

CCOC(=O)C[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCRL2 O00421 4/20 0.53
IDO1 P14902 10/20 0.47
TDO2 P48775 2/20 0.47
CYP2C9 P11712 4/20 0.46
NR1I2 O75469 3/20 0.46
CYP2C8 P10632 3/20 0.46
CYP3A4 P08684 2/20 0.46
CYP2C19 P33261 2/20 0.46
CYP1A2 P05177 1/20 0.46
CYP2D6 P10635 1/20 0.46
JAK2 O60674 1/20 0.42
JAK1 P23458 1/20 0.42
TYK2 P29597 1/20 0.42
JAK3 P52333 1/20 0.42
CYP11B1 P15538 1/20 0.42
CYP11B2 P19099 1/20 0.42
ALDH1A1 P00352 1/20 0.40
GAA P10253 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
KCNH2 Q12809 2/20 0.39

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
SCHEMBL17730091 1.00 CCRL2 (0.53) CCRL2IDO1TDO2CYP2C9NR1I2
SCHEMBL30209409 0.87 IDO1 (0.52) IDO1TDO2CYP2C9CYP2C8CYP3A4
SCHEMBL21836426 0.87 IDO1 (0.52) IDO1TDO2CYP2C9CYP2C8CYP3A4
SCHEMBL17729178 0.87 IDO1 (0.52) IDO1TDO2CYP2C9CYP2C8CYP3A4
SCHEMBL22693381 0.85 JAK2 (0.44) CCRL2IDO1TDO2CYP2C9CYP2C8
SCHEMBL20555905 0.82 IDO1 (0.53) IDO1TDO2CYP2C9NR1I2CYP2C8
SCHEMBL17730140 0.82 IDO1 (0.53) IDO1TDO2CYP2C9NR1I2CYP2C8
SCHEMBL17730141 0.82 IDO1 (0.53) IDO1TDO2CYP2C9NR1I2CYP2C8
SCHEMBL17729215 0.82 KDM4E (0.48) IDO1JAK2JAK1TYK2JAK3
SCHEMBL23801454 0.80 IDO1 (0.51) CCRL2IDO1TDO2CYP2C9NR1I2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11351164-B2 Inhibitors of indoleamine 2,3-dioxygenase and methods of their use BRISTOL-MYERS SQUIBB COMPANY (US) 2022-06-07 US disclosed
US-20210283123-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE BRISTOL-MYERS SQUIBB COMPANY 2021-09-16 US disclosed
US-11066392-B2 Inhibitors of indoleamine 2,3-dioxygenase and methods of their use BRISTOL-MYERS SQUIBB COMPANY (US) 2021-07-20 US disclosed
US-20200095231-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE BRISTOL-MYERS SQUIBB COMPANY 2020-03-26 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-11351164-B2 Inhibitors of indoleamine 2,3-dioxygenase and methods of their use IDO1, IDO2, INMT CCRL2 829/4885IDO1 1/4885TDO2 7/4885
US-20210283123-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE IDO1, IDO2, INMT CCRL2 829/4885IDO1 1/4885TDO2 7/4885
US-11066392-B2 Inhibitors of indoleamine 2,3-dioxygenase and methods of their use IDO1, IDO2, INMT CCRL2 857/4885IDO1 1/4885TDO2 7/4885
US-20200095231-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE IDO1, IDO2, INMT CCRL2 857/4885IDO1 1/4885TDO2 7/4885

“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.