SCHEMBL4540788

SCHEMBL4540788

CCOc1cc(CCNC(=O)c2csc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)ccc1OC.COc1ccccc1CNC(=O)c1csc(CNC(=O)COc2ccc(C(C)(C)C)cc2)n1.Cc1cccc(CCNC(=O)c2csc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)c1.O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCC(c2ccccc2)c2ccccc2)cs1.O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCCc2cccs2)cs1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
HTT P42858 2/20 0.35
NPSR1 Q6W5P4 1/20 0.35
PTGER1 P34995 2/20 0.35
SMN1; SMN2 Q16637 5/20 0.34
NPC1 O15118 1/20 0.34
LMNA P02545 2/20 0.33
SLC40A1 Q9NP59 1/20 0.33
PKM P14618 1/20 0.33
PPARG P37231 1/20 0.33
PPARD Q03181 1/20 0.33
PPARA Q07869 1/20 0.33
KMT2A Q03164 2/20 0.33
POLB P06746 2/20 0.33
GAA P10253 1/20 0.33
ALDH1A1 P00352 1/20 0.32

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
SCHEMBL2188145 0.97 MAPT (0.40) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL2188149 0.85 MAPT (0.37) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL4383985 0.80 LMNA (0.47) MAPTPTGER1SMN1; SMN2LMNAPKM
SCHEMBL12407097 0.77 TRPV1 (0.45) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL4390910 0.75 MAPT (0.61) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL4387696 0.74 MAPT (0.61) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL12407087 0.74 HPGD (0.47) MAPTCYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL2186611 0.74 TRPV1 (0.48) MAPTCYP1A2CYP3A4CYP2C9CYP2C19
SCHEMBL4387708 0.73 TRPV1 (0.44) MAPTHTTSMN1; SMN2NPC1LMNA
SCHEMBL12482017 0.72 LMNA (0.49) MAPTSMN1; SMN2LMNAPKMKMT2A

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2009-07-23 US claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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-20090186905-A1 ANAPLASTIC LYMPHOMA KINASE MODULATORS AND METHODS OF USE ALK, BCL3, MCL1 MAPT 4524/4885CYP1A2 3488/4885CYP3A4 3497/4885

“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.