SCHEMBL22072528

C[C@@H]1CNCCN1c1nc(Nc2cc(C(C)(C)C)[nH]n2)c2cccc(F)c2n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	SPAST	Q9UBP0	2/20	0.75

▸	ROCK2	O75116	3/20	0.43

▸	IGF1R	P08069	4/20	0.41

▸	CYP1A2	P05177	1/20	0.40

▸	CYP3A4	P08684	1/20	0.40

▸	HTR2C	P28335	1/20	0.40

▸	HTR2B	P41595	1/20	0.40

▸	ROCK1	Q13464	2/20	0.37

▸	PLK4	O00444	1/20	0.37

▸	PAK4	O96013	5/20	0.36

▸	PAK1	Q13153	3/20	0.36

▸	KHK	P50053	1/20	0.36

▸	BRAF	P15056	1/20	0.35

▸	NTRK1	P04629	1/20	0.35

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.

Compound	similarity	top predicted	shared targets
SCHEMBL22072737	0.90	SPAST (0.75)	SPASTROCK2IGF1RCYP1A2CYP3A4
SCHEMBL22072742	0.88	SPAST (0.72)	SPASTROCK2IGF1RCYP1A2CYP3A4
SCHEMBL22035048	0.85	SPAST (1.00)	SPASTIGF1RPAK4PAK1
SCHEMBL22035049	0.85	SPAST (1.00)	SPASTIGF1RPAK4PAK1
SCHEMBL22072741	0.83	SPAST (0.76)	SPASTROCK2IGF1RROCK1PLK4
SCHEMBL22034758	0.82	SPAST (0.74)	SPASTROCK2IGF1RROCK1PLK4
SCHEMBL22034761	0.82	SPAST (0.74)	SPASTROCK2IGF1RROCK1PLK4
SCHEMBL22072740	0.78	SPAST (0.76)	SPASTROCK2IGF1RROCK1PAK4
SCHEMBL22072048	0.74	SPAST (0.77)	SPASTIGF1RPAK4PAK1
SCHEMBL22072081	0.72	SPAST (0.72)	SPASTPAK4PAK1NTRK1

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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
WO-2020118183-A1	2,4-DIAMINOPYRIMIDINE BICYCLES FOR TREATING CANCER	KAPOOR TARUN M (US)	2020-06-11	—	—	WO	disclosed