jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at LXR beta (unknown origin) by Alpha Screen assay
- Assay organism: Homo sapiens
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL402063
- Preferred name: E-GUGGULSTERONE
- Molecule type: Small molecule
- Molecular weight: 312.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.64
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL62136
- Preferred name: T091317
- Molecule type: Small molecule
- Molecular weight: 481.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MCF7 cells assessed as survival fraction after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C(N)=O)C2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1243236
- Molecule type: Small molecule
- Molecular weight: 501.01
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 149.58
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## 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 71900; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: Cc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1243078
- Molecule type: Small molecule
- Molecular weight: 525.03
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 126.22
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Mucolipin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2ccccc2)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4849322
- Molecule type: Unknown
- Molecular weight: 399.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.65
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4851704
- Molecule type: Unknown
- Molecular weight: 429.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity against human HeLa cells by MTT method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C1=C[C@]23Oc4c(C(C)C)cc5c(c4O[C@@]2(C(=O)C1=O)[C@]12CO[C@@H]3C[C@H]1C(C)(C)C[C@H](O)C2)[C@]12CO[C@@H]5C[C@H]1C(C)(C)C[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL3581361
- Molecule type: Small molecule
- Molecular weight: 660.85
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.52
- LogP: 5.89
- Rotatable bonds: 2
- Ring count: 11
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=CC(=O)N1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL76012
- Molecule type: Small molecule
- Molecular weight: 173.17
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 1.12
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1C=CC(=O)N1Cc1ccc(CN2C(=O)C=CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL565711
- Molecule type: Small molecule
- Molecular weight: 296.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.76
- LogP: 0.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in mouse bone-marrow derived macrophages assessed as reduction in intracellular colony forming units at 4 times antimycobacterial MIC measured during 3 hrs infection period
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL64
- Preferred name: ISONIAZID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 137.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: -0.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## 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: NC(=O)c1cnccn1
- Properties:
- ChEMBL ID: CHEMBL614
- Preferred name: PYRAZINAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.87
- LogP: -0.42
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human HL60 cells-derived chymotrypsin-like proteasome activity
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/C=C\CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL484428
- Molecule type: Small molecule
- Molecular weight: 483.65
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108
- LogP: 4.78
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.12

## 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: CCCCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL484227
- Molecule type: Small molecule
- Molecular weight: 440.71
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 8.3
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase TXK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL514409
- Preferred name: HESPERADIN
- Molecule type: Small molecule
- Molecular weight: 516.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## 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(CCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5398436
- Molecular weight: 889.93
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 228.79
- LogP: 5.52
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
- Assay organism: Sus scrofa
- Assay tissue: Feces
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL409054
- Molecule type: Small molecule
- Molecular weight: 1025.31
- Heavy atoms: 71
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 346.44
- LogP: -0.07
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL409486
- Molecule type: Small molecule
- Molecular weight: 1026.3
- Heavy atoms: 71
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 340.65
- LogP: 0.53
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane permeabilization in Escherichia coli ATCC 25922 assessed as massive cell disruption/collapse at MBC after 1 hr by atomic force microscopic method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4082630
- Molecule type: Small molecule
- Molecular weight: 2047.7
- Heavy atoms: 144
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 27
- TPSA: 778.13
- LogP: -3.53
- Rotatable bonds: 76
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.03

## 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: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4067786
- Molecule type: Small molecule
- Molecular weight: 2061.73
- Heavy atoms: 145
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 27
- TPSA: 778.13
- LogP: -3.14
- Rotatable bonds: 77
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PTP1B in human HepG2 cells assessed as increase in phosphorylation of Akt at Ser473 residue at 50 uM after 30 mins by Western blot method
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4062661
- Molecule type: Small molecule
- Molecular weight: 524.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.2
- LogP: 7.12
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.26

## 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: O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4080177
- Molecule type: Small molecule
- Molecular weight: 538.6
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.2
- LogP: 6.91
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in toxin level in epidemic Clostridium difficile BI9 infected CF1 mouse administered 20 times the usual human dose for 4 days assessed after 2 days of last treatment
- Assay organism: Clostridioides difficile
- Target name: Clostridioides difficile
- Target type: ORGANISM
- Target organism: Clostridioides difficile

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
- Properties:
- ChEMBL ID: CHEMBL5315124
- Preferred name: LEVOFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 740.76
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 181.52
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: This test was performed by partially modifying the method of Philip et. al. (J. Biomol. Screen. Vol. 11, pp 481-487, 2006). HEK293 cells that stably express human DAAO were suspended in Cellbanker solution at 5×106 cells/ml and cryopreserved at −80° C. At the time of measurement, the cells were centrifuged at 1000 rpm for one min and the Cellbanker solution was removed. The cells were resuspended at 5×106 cells/ml in FAD-containing buffer (50 mM sodium phosphate [pH 7.5], 18 μM FAD, 0.02% CHAPS). A 4% DMSO buffer solution (50 mM sodium phosphate [pH 7.5], 0.02% CHAPS) of the test compound (4 μL) was added to a 384-well black, low volume plate, the cell suspension (4 μL) was added, and the mixture was incubated at room temperature for 15 min. After incubation, a mixed buffer (4 μL) of 150 mM D-alanine, 1.5 U/mL HRP and 240 μM Amplex red was added to the plate, and the mixture was incubated at room temperature for 30 min, and the fluorescence (excitation w
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D-amino-acid oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]nc(CCc2cccc(C(F)(F)F)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2338798
- Molecule type: Small molecule
- Molecular weight: 284.24
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.3; units nM; pChEMBL 8.08; comment 349656

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(CCc2ccccc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2338785
- Molecule type: Small molecule
- Molecular weight: 215.25
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCCc1nc(-c2cccc(NC(=N)N)c2)oc1C
- Properties:
- ChEMBL ID: CHEMBL3134309
- Molecule type: Small molecule
- Molecular weight: 290.39
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.93
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.48; units nM; pChEMBL 8.83

## Query Molecule B
- Canonical SMILES: CSCCc1nc(-c2cc(N)ccc2Cl)oc1C
- Properties:
- ChEMBL ID: CHEMBL3785551
- Molecule type: Small molecule
- Molecular weight: 282.8
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.05
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.91