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Compound Detail

CHEMBL113436

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Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113436
Phase Preclinical
Structure Type MOL
InChI Key DTKUANPECHGGBY-UNMCSNQZSA-N
4
Targets
8
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
5.48
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.56
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37F3N4O
MW 502.63
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.72

Activity Summary

Ki 5 meas. best 8.7
IC50 3 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 10.52 10.52 0.0 1
U-87 MG
CHEMBL614247
 IC50 9.7 9.5 0.2 2
C-C chemokine receptor type 5
CHEMBL274
 Ki 8.7 8.66 2.0 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.6 5.6 2500.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3905.0 ng.hr.mL-1 Rattus norvegicus
AUC 1609.0 0-24hr Canis lupus familiaris
AUC 1583.0 0-24hr Canis lupus familiaris
AUC 996.0 0-24hr Macaca fascicularis
AUC 2742.0 0-24hr Macaca fascicularis
Cmax 449.63 nM Canis lupus familiaris
Cmax 559.06 nM Simiiformes
Tmax 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 0.03 nM 10.52 Inhibition of 0.1 nM of MIP-1beta induced migration of recombinant mouse pro-B c... 12565973
U-87 MG IC50 = 0.2 nM 9.7 Compound was tested for inhibiting HIV (ADA) entry into cells; Range is 0.2-2.0 ... 12565973
U-87 MG IC50 = 0.5 nM 9.3 Inhibition of the entry of HIV-1 reporter virus (ADA) into U-87 cells 11585438
C-C chemokine receptor type 5 Ki = 2.0 nM 8.7 Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed ... 12565973
C-C chemokine receptor type 5 Ki = 2.3 nM 8.64 Binding affinity at C-C chemokine receptor type 5 11585438
C-C chemokine receptor type 5 Ki = 2.3 nM 8.64 Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) 14521412
Muscarinic acetylcholine receptor M2 Ki = 2500.0 nM 5.6 Binding affinity towards muscarinic receptor M2 12565973
Muscarinic acetylcholine receptor M2 Ki = 2500.0 nM 5.6 Binding affinity against muscarinic acetylcholine receptor M2 11585438

Literature References

PubMed DOI Target Context # Activities
11585438 10.1021/jm0155401 Canis familiaris 5
11585438 10.1021/jm0155401 Rattus norvegicus 3
11585438 10.1021/jm0155401 Cynomolgus monkey 3
11585438 10.1021/jm0155401 ADMET 2
12565973 10.1016/s0960-894x(02)00918-6 C-C chemokine receptor type 5 1
12565973 10.1016/s0960-894x(02)00918-6 Muscarinic acetylcholine receptor M2 1
12565973 10.1016/s0960-894x(02)00918-6 U-87 MG 1
12565973 10.1016/s0960-894x(02)00918-6 BaF3 1
11585438 10.1021/jm0155401 C-C chemokine receptor type 5 1
11585438 10.1021/jm0155401 Muscarinic acetylcholine receptor M2 1
11585438 10.1021/jm0155401 U-87 MG 1
14521412 10.1021/jm030265z C-C chemokine receptor type 5 1

Data from ChEMBL 36 via Core Engine