jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL346624
- Molecule type: Small molecule
- Molecular weight: 357.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.53
- LogP: 0.36
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL150655
- Molecule type: Small molecule
- Molecular weight: 329.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 128.53
- LogP: -0.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O.CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL3423002
- Molecule type: Small molecule
- Molecular weight: 362.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 136.58
- LogP: 1.08
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3423207
- Molecule type: Small molecule
- Molecular weight: 381.91
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.3
- LogP: 0.98
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SiHa cells
- Assay organism: Homo sapiens
- Assay cell type: SiHa
- Target name: SiHa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2ccccc2c1C(c1ccccc1)c1cc2cc(C(C)(C)C)cc(C(C)(C)C)c2o1
- Properties:
- ChEMBL ID: CHEMBL4751909
- Molecule type: Unknown
- Molecular weight: 449.64
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.93
- LogP: 9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: Cc1c(C(c2ccc(Cl)cc2)c2cc3ccccc3o2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4740217
- Molecule type: Unknown
- Molecular weight: 371.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.93
- LogP: 7.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding assay for the displacement of [3H]AMPA from AMPA receptor
- Target name: Glutamate receptor ionotropic, AMPA
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL147146
- Molecule type: Small molecule
- Molecular weight: 388.29
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 199.17
- LogP: 1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: O=C(NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL146836
- Molecule type: Small molecule
- Molecular weight: 355.31
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 150.51
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1cc2c(cc1Sc1cccc(F)c1F)C(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL361563
- Molecule type: Small molecule
- Molecular weight: 369.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL274990
- Preferred name: SC-58125
- Molecule type: Small molecule
- Molecular weight: 384.35
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against trinitrobenzenesulfonic acid-induced colitis in Wistar rat assessed as decrease in appearance of mucosal abscess at 100 mg/kg, po measured 24 hrs after last dose on day 11 by haematoxylin/eosin staining
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL925
- Preferred name: TYROSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 181.19
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.35
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: N[C@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL379630
- Preferred name: D-PHENYLALANINE
- Molecule type: Small molecule
- Molecular weight: 165.19
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 0.64
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Fusarium verticillioides assessed as inhibition of conidium germination at 5 g/l incubated for 15 min followed by compound washout measured after 2 days by microscopic analysis in absence of surfactant APSA 80
- Assay organism: Fusarium verticillioides
- Target name: Fusarium verticillioides
- Target type: ORGANISM
- Target organism: Fusarium verticillioides

## Reference Molecule A
- Canonical SMILES: [Na+].[O-]Cl
- Properties:
- ChEMBL ID: CHEMBL1334078
- Preferred name: SODIUM HYPOCHLORITE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 74.44
- Heavy atoms: 3
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 23.06
- LogP: -3.5
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: [Ca+2].[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1200668
- Preferred name: CALCIUM CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 110.98
- Heavy atoms: 3
- LogP: -6.37
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PI3K/AKT in human MCF7 cells assessed as reduction in mTOR phosphorylation at Ser2448 at 20 uM after 12 hrs by RPPA analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3965435
- Molecule type: Small molecule
- Molecular weight: 381
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 51.04
- LogP: 6.39
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCOc1cccc2[nH]cc(CCN)c12.Cl
- Properties:
- ChEMBL ID: CHEMBL4172287
- Molecule type: Small molecule
- Molecular weight: 338.92
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 51.04
- LogP: 5.22
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cIAP2 protein degradation in human MOLT4 cells at 1 uM incubated for 3 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Baculoviral IAP repeat-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
- Properties:
- ChEMBL ID: CHEMBL4288478
- Molecule type: Small molecule
- Molecular weight: 580.6
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 3.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4281278
- Molecule type: Small molecule
- Molecular weight: 614.68
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 150.46
- LogP: 2.05
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: RAC-gamma serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1289601
- Preferred name: LENVATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 426.86
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.57
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
- Properties:
- ChEMBL ID: CHEMBL3187723
- Preferred name: BINIMETINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.23
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.41
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of trypsin activated human pro-MMP3 after 4 hrs by fluorimetry
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Oc2ccc(S(=O)(=O)c3ccccc3CC(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL573715
- Molecule type: Small molecule
- Molecular weight: 413.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.93
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C(C)C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL584147
- Molecule type: Small molecule
- Molecular weight: 396.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tubulin polymerisation in human chemosensitive MUTU-I cells after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: MUTU-I
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])/C(=C\c1ccc(Cl)cc1)Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1671870
- Molecule type: Small molecule
- Molecular weight: 308.16
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 43.14
- LogP: 4.85
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CSc1ccc(/C=C(/Cc2ccc(SC)cc2)[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1672021
- Molecule type: Small molecule
- Molecular weight: 331.46
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.14
- LogP: 4.99
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of full-length RXRalpha (unknown origin) expressed in African green monkey COS1 cells at 1000 nM by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-1
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(C(=O)Nc2cc3c4c(c2)CCCCC4CCCC3)nc1
- Properties:
- ChEMBL ID: CHEMBL2398364
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.29
- LogP: 4.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL25202
- Preferred name: TAMIBAROTENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 4.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time-Resolved Endpoint Proteolysis Assay: Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5, 10% glycerol, 0.1% Brij-35) supplemented with 7.5% DMSO are pre-incubated with an equal volume of autoBACE-2 enzyme diluted in 1×BACE assay buffer (final enzyme concentration 1 nM) in black 384-well NUNC plates for 30 minutes at 30° C. The assay is initiated by addition of an equal volume of the QSY7-EISEVNLDAEFC-Eu-amide substrate (200 nM final concentration, Km=8 μM for 4 μM for autoBACE-2) prepared in 1×BACE assay buffer supplemented with 7.5% DMSO and incubated for 90 minutes at 30° C. DMSO is present at 5% final concentration in the assay. Following laser excitation of sample wells at 320 nm, the fluorescence signal at 620 nm is collected for 400 ms following a 50 μs delay on a RUBYstar HTRF plate reader (BMG Labtechnologies).
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=N)N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2Cl)CS1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3915893
- Molecule type: Small molecule
- Molecular weight: 472.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.18
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13.79; units nM; pChEMBL 7.86; comment 423919

## Query Molecule B
- Canonical SMILES: CN1/C(=N\C(=O)OC(C)(C)C)N[C@](C)(c2sc(-c3ncc(-c4ccccn4)[nH]3)cc2Cl)CS1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3895779
- Molecule type: Small molecule
- Molecular weight: 537.07
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 129.64
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.06