SCHEMBL21783852

SCHEMBL21783852

CCCC(C)(CC)c1ccc(C#N)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 3/20 0.48
CYP2A6 P11509 2/20 0.44
ESR1 P03372 2/20 0.42
ESR2 Q92731 2/20 0.42
CYP19A1 P11511 3/20 0.42
ALDH1A1 P00352 1/20 0.39
EPHX2 P34913 1/20 0.38
TSHR P16473 1/20 0.38
HSD17B10 Q99714 1/20 0.38
LOXL2 Q9Y4K0 2/20 0.37
ABCC9 O60706 1/20 0.37
KCNJ11 Q14654 1/20 0.37
CSNK1D P48730 1/20 0.35
CSNK1G2 P78368 1/20 0.35
CNR1 P21554 1/20 0.35
CNR2 P34972 1/20 0.35
CA12 O43570 1/20 0.34
CA2 P00918 1/20 0.34
CA3 P07451 1/20 0.34
CA6 P23280 1/20 0.34

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
SCHEMBL19113435 0.92 KIF11 (0.52) KIF11CYP2A6ESR1ESR2CYP19A1
SCHEMBL19965674 0.88 KIF11 (0.55) KIF11CYP2A6ESR1ESR2CYP19A1
SCHEMBL19232122 0.81 KIF11 (0.52) KIF11CYP2A6CYP19A1ALDH1A1EPHX2
SCHEMBL30800871 0.81 KIF11 (0.52) KIF11CYP2A6CYP19A1ALDH1A1EPHX2
SCHEMBL19965711 0.80 TSHR (0.47) KIF11CYP2A6CYP19A1ALDH1A1EPHX2
SCHEMBL30712605 0.79 ESR1 (0.47) KIF11CYP2A6ESR1ESR2CYP19A1
SCHEMBL30712601 0.78 KIF11 (0.48) KIF11CYP2A6CYP19A1ALDH1A1EPHX2
SCHEMBL22209324 0.77 TSHR (0.49) KIF11CYP2A6CYP19A1ALDH1A1TSHR
SCHEMBL30940347 0.76 KIF11 (0.43) KIF11CYP2A6CYP19A1ALDH1A1EPHX2
SCHEMBL30526000 0.76 KIF11 (0.55) KIF11CYP2A6CYP19A1ALDH1A1EPHX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230027257-A1 TRICYCLIC INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE KANION USA INC. 2023-01-26 US disclosed
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 (3 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 KIF11 4439/4885CYP2A6 1171/4885ESR1 3652/4885
US-20230027257-A1 TRICYCLIC INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE PARP1, PARP2, PARP11 KIF11 4609/4885CYP2A6 3853/4885ESR1 3176/4885
US-20200069695-A1 INHIBITORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF THEIR USE IDO1, IDO2, INMT KIF11 4439/4885CYP2A6 1171/4885ESR1 3652/4885

“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.