SCHEMBL21783907

SCHEMBL21783907

CCCCCC(CCC)c1ccc(C#N)cc1

nearest known ligand 0.46

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.46
HSD17B10 Q99714 1/20 0.46
CYP19A1 P11511 6/20 0.44
NR1I2 O75469 1/20 0.42
CYP2A6 P11509 2/20 0.41
MGLL Q99685 2/20 0.38
SLC6A3 Q01959 1/20 0.38
ESR1 P03372 1/20 0.38
ESR2 Q92731 1/20 0.38
GRM2 Q14416 1/20 0.37
ALDH1A1 P00352 1/20 0.36
SLC2A1 P11166 1/20 0.36

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
SCHEMBL19232073 0.96 TSHR (0.49) TSHRHSD17B10CYP19A1NR1I2CYP2A6
SCHEMBL22664881 0.95 TSHR (0.51) TSHRHSD17B10CYP19A1NR1I2CYP2A6
SCHEMBL8131540 0.93 TSHR (0.50) TSHRHSD17B10CYP19A1NR1I2CYP2A6
SCHEMBL18432620 0.91 CYP2A6 (0.48) TSHRHSD17B10CYP19A1CYP2A6SLC6A3
SCHEMBL19389267 0.88 NR1I2 (0.55) TSHRHSD17B10CYP19A1NR1I2CYP2A6
SCHEMBL20011777 0.84 NR1I2 (0.46) TSHRHSD17B10CYP19A1NR1I2CYP2A6
SCHEMBL14162362 0.84 CYP2A6 (0.45) TSHRHSD17B10CYP19A1NR1I2CYP2A6
SCHEMBL19525845 0.83 TSHR (0.41) TSHRHSD17B10CYP19A1NR1I2CYP2A6
SCHEMBL25334238 0.82 TSHR (0.43) TSHRHSD17B10CYP19A1NR1I2CYP2A6
SCHEMBL19464663 0.79 TSHR (0.50) TSHRHSD17B10CYP19A1CYP2A6MGLL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11253525-B2 Inhibitors of indoleamine 2,3-dioxygenase and methods of their use BRISTOL-MYERS SQUIBB COMPANY (US) 2022-02-22 US disclosed
US-20200069695-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE BRISTOL MYERS SQUIBB CO (US) 2020-03-05 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 (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-11253525-B2 Inhibitors of indoleamine 2,3-dioxygenase and methods of their use IDO1, IDO2, INMT TSHR 3875/4885HSD17B10 1463/4885CYP19A1 588/4885
US-20200069695-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE IDO1, IDO2, INMT TSHR 3875/4885HSD17B10 1463/4885CYP19A1 588/4885

“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.