SCHEMBL12890455

SCHEMBL12890455

CC(C)Nc1nc2c(s1)CCCC2

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.54
RAB9A P51151 11/20 0.50
NPC1 O15118 10/20 0.50
SMN1; SMN2 Q16637 10/20 0.50
GRM5 P41594 1/20 0.49
GRM1 Q13255 1/20 0.49
ALDH1A1 P00352 8/20 0.48
GAA P10253 3/20 0.48
LMNA P02545 2/20 0.48
MAPT P10636 6/20 0.46
POLB P06746 2/20 0.46
PDK1 Q15118 2/20 0.46
FBP1 P09467 1/20 0.46
APOBEC3A P31941 1/20 0.46
APOBEC3G Q9HC16 1/20 0.46
KDM4E B2RXH2 2/20 0.45
HPGD P15428 1/20 0.45
PKM P14618 4/20 0.44
NFKB1 P19838 2/20 0.44
NFKB2 Q00653 2/20 0.44

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
SCHEMBL11096876 0.82 TSHR (0.56) TSHRRAB9ANPC1SMN1; SMN2GRM5
SCHEMBL19990184 0.80 TSHR (0.57) TSHRRAB9ANPC1SMN1; SMN2GRM5
SCHEMBL21146034 0.78 PDCD1 (0.39) TSHRRAB9ANPC1SMN1; SMN2GRM5
SCHEMBL4597102 0.76 TSHR (0.47) TSHRRAB9ANPC1SMN1; SMN2GRM5
SCHEMBL6700175 0.76 TSHR (0.47) TSHRRAB9ANPC1SMN1; SMN2GRM5
SCHEMBL9891915 0.76 TSHR (0.66) TSHRRAB9ANPC1SMN1; SMN2ALDH1A1
SCHEMBL10893635 0.76 APOBEC3A (0.53) TSHRRAB9ANPC1SMN1; SMN2GRM5
Hydrochloric Acid SCHEMBL6704096 0.75 TSHR (0.46) TSHRRAB9ANPC1SMN1; SMN2GRM5
Bromide SCHEMBL6703034 0.75 TSHR (0.46) TSHRRAB9ANPC1SMN1; SMN2GRM5
Hydrochloric Acid SCHEMBL10893751 0.74 APOBEC3A (0.52) TSHRRAB9ANPC1SMN1; SMN2GRM5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7893020-B2 can be coadministered with antimicrobial agents for treatment of infections caused by drug resistant bacteria; 2-Amino-N-{4-Amino-1-[-3-phenyl-1-(R)-(quinolin-3-ylcarbomoyl)-propylcarbamoyl]-butyl}succinamic acid; 2,5-Diamino-pentanoic acid [3-phenyl-1-(R)-(4-phenyl-thiazol-2-ylcarbamoyl)-propyl]-amide MPEX PHARMACEUTICALS, INC. (US) 2011-02-22 US disclosed
US-7879795-B2 can be coadministered with antimicrobial agents for treatment of infections caused by drug resistant bacteria; 2-Amino-N-{4-Amino-1-[-3-phenyl-1-(R)-(quinolin-3-ylcarbomoyl)-propylcarbamoyl]-butyl}succinamic acid; 2,5-Diamino-pentanoic acid [3-phenyl-1-(R)-(4-phenyl-thiazol-2-ylcarbamoyl)-propyl]-amide MPEX PHARMACEUTICALS, INC. (US) 2011-02-01 US disclosed
US-7879795-B2 can be coadministered with antimicrobial agents for treatment of infections caused by drug resistant bacteria; 2-Amino-N-{4-Amino-1-[-3-phenyl-1-(R)-(quinolin-3-ylcarbomoyl)-propylcarbamoyl]-butyl}succinamic acid; 2,5-Diamino-pentanoic acid [3-phenyl-1-(R)-(4-phenyl-thiazol-2-ylcarbamoyl)-propyl]-amide MPEX PHARMACEUTICALS, INC. (US) 2011-02-01 US disclosed
US-20080076741-A1 ENHANCEMENT OF TIGECYCLINE POTENCY USING EFFLUX PUMP INHIBITORS REMPEX PHARMACEUTICALS, INC. 2008-03-27 US disclosed
US-20080076741-A1 ENHANCEMENT OF TIGECYCLINE POTENCY USING EFFLUX PUMP INHIBITORS REMPEX PHARMACEUTICALS, INC. 2008-03-27 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 (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-20080076741-A1 ENHANCEMENT OF TIGECYCLINE POTENCY USING EFFLUX PUMP INHIBITORS ABCB1, ABCB11, SLC47A2 TSHR 2706/4885RAB9A 534/4885NPC1 503/4885

“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.