jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa NCIM 2036 up to 400 ug/ml by agar method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2347617
- Molecule type: Small molecule
- Molecular weight: 313.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.39
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## 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: Oc1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2347613
- Molecule type: Small molecule
- Molecular weight: 329.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.62
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at LPA2 receptor (unknown origin) expressed in MEF cells assessed as increase in intracellular calcium level up to 10 uM measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Lysophosphatidic acid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(F)c(Cl)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4082022
- Molecule type: Small molecule
- Molecular weight: 485.72
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## 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: O=C(Nc1cc(Cl)c(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4060128
- Molecule type: Small molecule
- Molecular weight: 502.18
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa PA14 by serial dilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CO[C@]1(C)c2[nH]c3ccccc3c2CC(=O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3798312
- Molecule type: Small molecule
- Molecular weight: 259.3
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.32
- LogP: 1.91
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.82

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@]1(O)C(=O)[C@H]([C@H]2C(=O)[C@@](C)(O)[C@](C)(O)c3[nH]c4ccccc4c32)c2c([nH]c3ccccc23)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3798427
- Molecule type: Small molecule
- Molecular weight: 488.54
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 146.64
- LogP: 2.6
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Pseudo-irreversible inhibition of equine serum BuChE assessed as binding affinity in an equilibrium state using butyrylthiocholine iodide as substrate preincubated with enzyme for 60 mins prior to substrate addition
- Assay organism: Equus caballus
- Assay tissue: Serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4847128
- Molecule type: Unknown
- Molecular weight: 411.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 6.74
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL636
- Preferred name: RIVASTIGMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in hamster spleen assessed as NTP metabolite formation at 10 mg/kg, iv measured upto 24 hrs by LC-MS/MS analysis
- Assay organism: Cricetulus griseus
- Assay tissue: Spleen
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5184724
- Molecular weight: 766.88
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 6.69
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)[nH]c2[nH]c(C3CCCC3)nc2c1=O
- Properties:
- ChEMBL ID: CHEMBL37243
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.54
- LogP: 1.48
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc2c1=O
- Properties:
- ChEMBL ID: CHEMBL416963
- Molecule type: Small molecule
- Molecular weight: 560.61
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 142.62
- LogP: 2.74
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticancer activity against human HOP62 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HOP-62
- Target name: HOP-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N/C(=N/Cc1ccco1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1086893
- Molecule type: Small molecule
- Molecular weight: 201.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.41
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.61

## 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(=N/Cc1ccccn1)c1cnccn1
- Properties:
- ChEMBL ID: CHEMBL1087902
- Molecule type: Small molecule
- Molecular weight: 213.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.05
- LogP: 0.78
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: dengue virus type 2
- Target type: ORGANISM
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: [O-][n+]1cccc(CNc2nccc(Nc3ccc(-c4ccccc4)cc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4476488
- Molecule type: Unknown
- Molecular weight: 369.43
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.78
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1064
- Preferred name: SIMVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 418.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CRM1 nuclear export in human HeLa cells assessed as CRM1 depletion measured after 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Exportin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/[C@@H]1O[C@H]([C@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)OC)C[C@H](O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5401589
- Molecular weight: 504.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.03
- LogP: 3.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: C/C=C/[C@@H]1O[C@H]([C@@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)OC)C[C@H](O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5437643
- Molecular weight: 504.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.03
- LogP: 3.72
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Aurora-2 Kinase Biochemical Assay: The kinase buffer was composed of 50 mM HEPES, pH 7, 10 mM MnCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSA. The kinase assay was run with an enzyme concentration of 2.5 nM, 10 microM ATP, 1 nM 33P-γ-ATP, and 8 microM substrate, composed of 4 LRRWSLG repeats.
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3672894
- Molecule type: Small molecule
- Molecular weight: 461.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.26
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 484; units nM; pChEMBL 6.32; comment 363849

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1983268
- Preferred name: ENTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 85.52
- LogP: 5.03
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1 (HTLV-IIIB).
- Assay organism: Human immunodeficiency virus
- Assay cell type: MT4
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL36427
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: 0.4
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n(COCCO)c(Sc2ccccc2)c1C=C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL119926
- Molecule type: Small molecule
- Molecular weight: 472.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.32
- LogP: 4.24
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae ATCC 700603 assessed as bacterial growth inhibition at 32 ug/ml measured after 16 hrs by broth microdilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CC(C)(C(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4581252
- Molecule type: Unknown
- Molecular weight: 381.88
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 3.09
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## 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: CC(C)(C(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4526935
- Molecule type: Unknown
- Molecular weight: 449.88
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
- Assay organism: dengue virus type 2
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)/C(=C\c2ccc(O)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL598807
- Molecule type: Small molecule
- Molecular weight: 204.19
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 0.57
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27590; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2/CN(CCCC(=O)O)C(=O)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL597978
- Molecule type: Small molecule
- Molecular weight: 303.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.91
- LogP: 1.35
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)OC[C@@H]1C[C@H](O)[C@@H]2C[C@H](C)[C@H](C/C=C\C=C\[C@H](C)C[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC)C[C@H](C/C=C/C(=O)O1)O3)O2
- Properties:
- ChEMBL ID: CHEMBL4093747
- Molecule type: Small molecule
- Molecular weight: 750.97
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 159.44
- LogP: 5.25
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: CCCC(=O)O[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3C[C@H](OC(=O)CCC)[C@@]4(O)C[C@H](C[C@H](OC(C)=O)[C@@H]5C[C@H](C)[C@H](C/C=C\C=C\[C@H](C)C[C@H](C2)O3)O5)OC4=O)O[C@@H](C)[C@H]1OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL4101468
- Molecule type: Small molecule
- Molecular weight: 893.08
- Heavy atoms: 63
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 16
- TPSA: 197.88
- LogP: 5.91
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TCPTP (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4513341
- Molecule type: Unknown
- Molecular weight: 517.17
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.72
- LogP: 7.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2550; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: COc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4587328
- Molecule type: Unknown
- Molecular weight: 533.17
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.95
- LogP: 6.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.44