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)	2.60	4.57	-14.35	2	7	0	96	392.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	6.66	-60.2	1	7	-1	99	391.469	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	2.89	-44.86	1	7	-1	102	391.469	8	↓ MOL2 SDF SMILES Flexibase

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	185	0.35	Binding ≤ 10μM
MMP1-1-E	Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	43	0.38	Binding ≤ 10μM
MMP12-1-E	Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.43	Binding ≤ 10μM
MMP12-1-E	Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic	Eukaryotes	16	0.40	Binding ≤ 10μM
MMP13-3-E	Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic	Eukaryotes	17	0.40	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	17	0.40	Binding ≤ 10μM
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	34	0.39	Binding ≤ 10μM
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	92	0.36	Binding ≤ 10μM
MMP8-1-E	Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	17	0.40	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	27	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	185	0.35	Binding ≤ 1μM
MMP12_MOUSE	P34960	Matrix Metalloproteinase 12, Mouse	16	0.40	Binding ≤ 1μM
MMP13_HUMAN	P45452	Matrix Metalloproteinase 13, Human	17	0.40	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	92	0.36	Binding ≤ 1μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	13	0.41	Binding ≤ 1μM
MMP9_HUMAN	P14780	Matrix Metalloproteinase 9, Human	17	0.40	Binding ≤ 1μM
MMP1_HUMAN	P03956	Matrix Metalloproteinase-1, Human	17	0.40	Binding ≤ 1μM
MMP2_HUMAN	P08253	Matrix Metalloproteinase-2, Human	11	0.41	Binding ≤ 1μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	185	0.35	Binding ≤ 10μM
MMP12_MOUSE	P34960	Matrix Metalloproteinase 12, Mouse	16	0.40	Binding ≤ 10μM
MMP13_HUMAN	P45452	Matrix Metalloproteinase 13, Human	17	0.40	Binding ≤ 10μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	92	0.36	Binding ≤ 10μM
MMP8_HUMAN	P22894	Matrix Metalloproteinase 8, Human	13	0.41	Binding ≤ 10μM
MMP9_HUMAN	P14780	Matrix Metalloproteinase 9, Human	17	0.40	Binding ≤ 10μM
MMP1_HUMAN	P03956	Matrix Metalloproteinase-1, Human	17	0.40	Binding ≤ 10μM
MMP2_HUMAN	P08253	Matrix Metalloproteinase-2, Human	11	0.41	Binding ≤ 10μM

Description	Species
Activation of Matrix Metalloproteinases	Homo sapiens (MMP1_HUMAN)
Assembly of collagen fibrils and other multimeric structures	Homo sapiens (MMP3_HUMAN)
Basigin interactions	Homo sapiens (MMP1_HUMAN)
Collagen degradation	Homo sapiens (MMP1_HUMAN)
Degradation of the extracellular matrix	Homo sapiens (MMP1_HUMAN)
EGFR Transactivation by Gastrin	Homo sapiens (MMP3_HUMAN)
EPH-ephrin mediated repulsion of cells	Homo sapiens (MMP2_HUMAN)
Erythrocytes take up carbon dioxide and release oxygen	Bos taurus (CAH4_BOVIN)
Erythrocytes take up oxygen and release carbon dioxide	Bos taurus (CAH4_BOVIN)
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l	Homo sapiens (MMP1_HUMAN)
Reversible hydration of carbon dioxide	Bos taurus (CAH4_BOVIN)
Signaling by SCF-KIT	Homo sapiens (MMP9_HUMAN)