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: Inhibition of human Prostaglandin G/H synthase 1
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
- Properties:
- ChEMBL ID: CHEMBL122
- Preferred name: ROFECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2058 cells after 96 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: A2058
- Target name: A2058
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@H]2CC[C@H]([C@@H](O)CCCC(O)CCCCCC3=C[C@H](C)OC3=O)O2)O1
- Properties:
- ChEMBL ID: CHEMBL2023367
- Molecule type: Small molecule
- Molecular weight: 622.93
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.45
- LogP: 7.86
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@H]2CC[C@H]([C@@H](O)CCCCCCCC[C@H](O)CCC3=C[C@H](C)OC3=O)O2)O1
- Properties:
- ChEMBL ID: CHEMBL2023368
- Molecule type: Small molecule
- Molecular weight: 622.93
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.45
- LogP: 7.86
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells stably expressing EGFR L858R/T790M/C797S mutant assessed as inhibition of cell growth incubated for 72 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)CC)c3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL5206683
- Molecular weight: 672.68
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 95.83
- LogP: 5.96
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3150; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC(C)C)ncc2Cl)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5209545
- Molecular weight: 686.71
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 95.83
- LogP: 6.35
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell growth incubated for 48 hrs by alamarblue staining based 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: Cc1ccc(N2CCN(CC(=O)c3cnc4ncccn34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5591146
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.74
- LogP: 2.04
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27080; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: N#Cc1ccccc1N1CCN(CC(=O)c2cnc3ncccn23)CC1
- Properties:
- ChEMBL ID: CHEMBL5574496
- Molecular weight: 346.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.53
- LogP: 1.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L1210 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Br.C=CCNC(=N)SC/C(=C\c1ccc(OC)cc1)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4096968
- Molecule type: Small molecule
- Molecular weight: 401.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.41
- LogP: 3.27
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrates after 5 mins by LC/MS analysis in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1835954
- Molecule type: Small molecule
- Molecular weight: 705.65
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 104.7
- LogP: 5.58
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1835953
- Molecule type: Small molecule
- Molecular weight: 705.65
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 104.7
- LogP: 5.58
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Lepidium sativum
- Assay organism: Lepidium sativum
- Target name: Lepidium sativum
- Target type: ORGANISM
- Target organism: Lepidium sativum

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)[C@H](C(=O)O)[C@H](O)c1cn([C@@H]2CCN3C4=C2C(=O)C(=O)c2[nH]cc(c24)C[C@H]3C(=O)O)cn1
- Properties:
- ChEMBL ID: CHEMBL4555135
- Molecule type: Unknown
- Molecular weight: 484.49
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 165.82
- LogP: -0.16
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.43
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)[C@@H](Cc1cn([C@@H]2CCN3C4=C2C(=O)C(=O)c2[nH]cc(c24)C[C@H]3C(=O)O)cn1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4529746
- Molecule type: Unknown
- Molecular weight: 468.49
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 145.59
- LogP: 0.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.43
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in prednisone treated CD1 mouse liver microsomes treated with 20 uM of 1alpha,25(OH)2D3 assessed as metabolite formation after 30 mins by LC/MS analysis in presence of NADPH
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3351075
- Molecule type: Small molecule
- Molecular weight: 432.65
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.49

## 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: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3542403
- Molecule type: Small molecule
- Molecular weight: 432.65
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in baculovirus-SF21 cell system preincubated for 10 mins by time resolved-fluorescent assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1701; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL1762148
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.07
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.47
## 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 human blood monocyte 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: CSc1ccc(C(c2ccc(OCCN(C(C)C)C(C)C)cc2)c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL3417607
- Molecule type: Small molecule
- Molecular weight: 439.69
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 12.47
- LogP: 7.15
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Respiratory syncytial virus infected in african green monkey Vero76 cells after 5 days by plaque reduction assay
- Assay organism: Respiratory syncytial virus
- Assay cell type: Vero 76
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: C=CCNC(=S)NN1C(=O)C2C(C1=O)C1(C(C)C)C=CC2(C)CC1
- Properties:
- ChEMBL ID: CHEMBL566726
- Molecule type: Small molecule
- Molecular weight: 347.48
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.46

## 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=CC2C(C(C)C)CC1C1C(=O)N(N3CCCCS/C3=N\c3ccc(I)cc3)C(=O)C21
- Properties:
- ChEMBL ID: CHEMBL565576
- Molecule type: Small molecule
- Molecular weight: 563.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.98
- LogP: 5.49
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Enterococcus faecalis (strain ATCC 700802 / V583)

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c1C(=O)N(c1ccc(C(=O)NCC(=O)O)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1814081
- Molecule type: Small molecule
- Molecular weight: 338.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 1.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1229651
- Molecule type: Small molecule
- Molecular weight: 272.69
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 2.84
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for Retinoid X receptor RXR alpha
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C/c1cc(C(=O)O)no1)c1ccc2c(c1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL92096
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 5.28
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL344122
- Molecule type: Small molecule
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 4.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human ACHN cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(N2C(=O)NC3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL489268
- Molecule type: Small molecule
- Molecular weight: 448.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.68
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1ccc(N2C(=O)NC3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL489474
- Molecule type: Small molecule
- Molecular weight: 391.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.44
- LogP: 2.27
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity for 20 mins by ELISA
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)C2(O1)c1c(cc(/C=C/c3ccc(O)c(O)c3)oc1=O)OC2c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL487596
- Preferred name: INOSCAVIN A
- Molecule type: Small molecule
- Molecular weight: 462.41
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 146.66
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## 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: COC1(CC(C)=O)Oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2/C1=C/c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL488197
- Preferred name: PHELLIGRIDIN F
- Molecule type: Small molecule
- Molecular weight: 478.45
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 146.66
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0