Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	5.85	-47.99	4	5	1	72	350.49	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.58	-83.64	5	5	2	74	351.498	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	7.64	-159.81	6	5	3	75	352.506	7	↓ MOL2 SDF SMILES Flexibase

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR4-1-E	C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	36	0.40	Binding ≤ 10μM
CXCR4-1-E	C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	206	0.36	Binding ≤ 10μM
CXCR4-1-E	C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.43	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	5	0.45	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	144	0.37	Functional ≤ 10μM
Z80295-1-O	MT4 (Lymphocytes) (cluster #1 Of 1), Other	Other	108	0.38	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CXCR4_HUMAN	P61073	C-X-C Chemokine Receptor Type 4, Human	22	0.41	Binding ≤ 1μM
CXCR4_HUMAN	P61073	C-X-C Chemokine Receptor Type 4, Human	22	0.41	Binding ≤ 10μM
CXCR4_HUMAN	P61073	C-X-C Chemokine Receptor Type 4, Human	11	0.43	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	23	0.41	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	108	0.38	ADME/T ≤ 10μM

Description	Species
Binding and entry of HIV virion	Homo sapiens (CXCR4_HUMAN)
Chemokine receptors bind chemokines	Homo sapiens (CXCR4_HUMAN)
G alpha (i) signalling events	Homo sapiens (CXCR4_HUMAN)