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: Anticonvulsant activity in Swiss mouse assessed as inhibition of maximal electroshock-induced seizures at 30 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CCNc1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL2448097
- Molecule type: Small molecule
- Molecular weight: 397.35
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 115.01
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.35

## 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: CN(CCNc1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL2448096
- Molecule type: Small molecule
- Molecular weight: 383.33
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 115.01
- LogP: 2.65
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FAAH-mediated [3H]AEA uptake in rat RBL2H3 cells at 1 uM by liquid scintillation spectroscopy
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(OC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL599617
- Molecule type: Small molecule
- Molecular weight: 443.43
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 5.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## 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: NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL184238
- Preferred name: URB-597
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.42
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Anti HIV-l activity in infected MT-4 cells cultures; NA is NO Activity
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2ncn(C/C=C\COCP(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL283966
- Molecule type: Small molecule
- Molecular weight: 315.23
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 156.61
- LogP: -0.18
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.32

## 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 ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ccn(C/C=C\COCP(=O)(O)O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL23712
- Molecule type: Small molecule
- Molecular weight: 275.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 127.67
- LogP: -0.47
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: BCL6::NCOR LUMIER in cells
- Assay organism: Homo sapiens
- Target name: B-cell lymphoma 6 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4755229
- Molecule type: Unknown
- Molecular weight: 558.04
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.92
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4; comment Active

## Query Molecule B
- Canonical SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4640049
- Molecule type: Unknown
- Molecular weight: 484.99
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.38
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of p53 protein level in human HepG2 cells at 50 uM upto 24 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL595
- Preferred name: PIOGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## 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: Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL408
- Preferred name: TROGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.86
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC6 in human MV4-11 cells assessed as accumulation of hyperacetylated tubulin at 50 nM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](C)(C2)C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5612869
- Molecular weight: 584.07
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.58
- LogP: 2.61
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- 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: CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4087616
- Molecule type: Small molecule
- Molecular weight: 404.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.88
- LogP: 2.3
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Formyl peptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4781596
- Molecule type: Unknown
- Molecular weight: 379.34
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 79.46
- LogP: 2.52
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4784510
- Preferred name: BMS-986235
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 361.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 79.46
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of glucocorticoid receptor nuclear translocation in human A549 cells incubated for 2 hrs by confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)c1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5205092
- Molecular weight: 421.55
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.89
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.46

## 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)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4207852
- Preferred name: MIZACORAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 494.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.15
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human A3 adenosine receptor transfected in CHO cells assessed as inhibition of forskolin-induced cyclic AMP production after 10 mins by competitive protein binding assay in presence of CI-IB-MECA
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2nn(-c3ccccc3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL2322909
- Molecule type: Small molecule
- Molecular weight: 433.47
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.98
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 115; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2322930
- Molecule type: Small molecule
- Molecular weight: 391.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.73
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of TNFalpha production at 10 uM preincubated for 30 mins followed by 0.5 ug/ml LPS addition after 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CCC/C(=C\c3cccc(F)c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3753302
- Molecule type: Small molecule
- Molecular weight: 338.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.82

## 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: COc1cc(/C=C2\CCC/C(=C\c3ccc4ccccc4c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3752824
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against LPS-stimulated Wistar rat neutrophils assessed as reduction in cell viability at 10 nM after 18 hrs by trypan blue staining method
- Assay organism: Rattus norvegicus
- Assay cell type: Neutrophil
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1928619
- Molecule type: Small molecule
- Molecular weight: 464.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.8
- LogP: 6.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](CSCc4ccccc4)NC(=O)OCc4ccccc4)c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1928624
- Molecule type: Small molecule
- Molecular weight: 592.72
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.8
- LogP: 7.79
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against influenza A virus A/WSN/1933(H1N1) infected in MDCK cells assessed as protection against virus-induced cytopathic effect after 48 to 72 hrs by CellTiter 96 aqueous assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
- Properties:
- ChEMBL ID: CHEMBL2206932
- Preferred name: TAMIPHOSPHOR MONOETHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 390.42
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 146.76
- LogP: 1.43
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2206459
- Molecule type: Small molecule
- Molecular weight: 362.37
- Heavy atoms: 24
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 157.76
- LogP: 0.38
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)sc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3612317
- Molecule type: Small molecule
- Molecular weight: 413.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 2.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5160; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2ccc3nc(NC4CC4)sc3c2)cc1NS(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3612194
- Molecule type: Small molecule
- Molecular weight: 470.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.21
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
- 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: CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc5n(c34)CCC5)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4452781
- Molecule type: Unknown
- Molecular weight: 378.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 6.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: C=C1CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc5n(c34)CCC5)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4452883
- Molecule type: Unknown
- Molecular weight: 378.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 6.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human SW-620 cells assessed as growth inhibition at 10 uM relative to control
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C(/c1ccccc1)c1ccc(OCC(O)CNc2cnccn2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4740581
- Molecule type: Unknown
- Molecular weight: 437.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.27
- LogP: 5.31
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4797773
- Molecule type: Unknown
- Molecular weight: 399.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.18
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0