jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CHA from adenosine A1 receptor in bovine brain membranes
- Assay organism: Bos taurus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2nc[nH]c2n(C)c1=O.O
- Properties:
- ChEMBL ID: CHEMBL1355736
- Preferred name: THEOPHYLLINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 198.18
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 104.18
- LogP: -1.86
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL183
- Preferred name: 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX]
- Molecule type: Small molecule
- Molecular weight: 304.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at CYP2C9 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL86
- Preferred name: METOCLOPRAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 299.8
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.59
- LogP: 2
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## 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: Cc1cccc(Nc2ccccc2C(=O)O)c1C
- Properties:
- ChEMBL ID: CHEMBL686
- Preferred name: MEFENAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 241.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c(OCc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL306718
- Molecule type: Small molecule
- Molecular weight: 648.8
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.33
- LogP: 7.09
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.93; units nM; pChEMBL 8.53

## Query Molecule B
- Canonical SMILES: Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c(OCCCCCC(=O)N2CCN(C)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL74593
- Molecule type: Small molecule
- Molecular weight: 560.7
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.33
- LogP: 5.14
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against carrageenan-induced foot edema in rat after peroral administration of 100 mg/kg; IA=Inactive
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1ccnc1NC(=O)c1c(C(F)(F)F)nc2c(C(F)(F)F)cccc2c1O
- Properties:
- ChEMBL ID: CHEMBL36360
- Molecule type: Small molecule
- Molecular weight: 404.27
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.63

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

## Reference Molecule A Other ChEMBL Evidence
- type ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc2nc(C(F)(F)F)c(C(=O)Nc3nccs3)c(O)c2c1
- Properties:
- ChEMBL ID: CHEMBL286125
- Molecule type: Small molecule
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 4.79
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant C terminal hFc tagged FLT3 (Asn27-Ser543 residues) expressed in HEK293 cells incubated for 1 hrs by HTRF KinEASE TK
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5089164
- Molecule type: Unknown
- Molecular weight: 432.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.86
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.56; units nM; pChEMBL 8.45

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5092606
- Molecule type: Unknown
- Molecular weight: 422.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.17
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC 33591 assessed as induction of membrane depolarization at 10 uM measured for 10 mins by DiSC3(5) dye-based spectrofluorometric analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCC[N+](C)(C)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3265051
- Molecule type: Small molecule
- Molecular weight: 1703.57
- Heavy atoms: 118
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 27
- TPSA: 562.42
- LogP: 0.7
- Rotatable bonds: 20
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.04

## 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[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3264737
- Molecule type: Small molecule
- Molecular weight: 1647.46
- Heavy atoms: 114
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 27
- TPSA: 562.83
- LogP: 0.72
- Rotatable bonds: 17
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H460 cells after 1 hr
- 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: Cc1cc(=O)c2ccc3c(c2o1)C(=O)c1c(O)cccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL253413
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.58
- LogP: 2.58
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: O=C1c2cccc(O)c2C(=O)c2c1ccc1c(=O)cc(-c3ccccc3)oc21
- Properties:
- ChEMBL ID: CHEMBL253414
- Molecule type: Small molecule
- Molecular weight: 368.34
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.58
- LogP: 3.94
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PI3Kbeta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)nn2C)CC1
- Properties:
- ChEMBL ID: CHEMBL3590223
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 136.77
- LogP: 0.86
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL3590219
- Molecule type: Small molecule
- Molecular weight: 446.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 123.88
- LogP: 1.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Enhancement of cisplatin-induced apoptosis of human HT1080 cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL457292
- Molecule type: Small molecule
- Molecular weight: 288.34
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 0.76
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.25

## 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: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL457092
- Preferred name: BESTATIN METHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.65
- LogP: 0.62
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5083773
- Molecule type: Unknown
- Molecular weight: 501.5
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 6.88
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9340; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5085823
- Molecule type: Unknown
- Molecular weight: 487.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3818060
- Molecule type: Small molecule
- Molecular weight: 460.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.65
- LogP: 4.44
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.31

## 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: CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
- Properties:
- ChEMBL ID: CHEMBL5570126
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 0.75
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on cell viability of Paracoccus sp. 4M6 at 5 uM measured after 6 hrs by resazurin dye based fluorescence assay
- Assay organism: Paracoccus sp.
- Target name: Paracoccus sp.
- Target type: ORGANISM
- Target organism: Paracoccus sp.

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL174
- Preferred name: AMPICILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

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

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1ccc(CCn2cc(-c3ccc(-c4cn(CCc5ccc(OCCN(C)C)c(Br)c5)nn4)cc3)nn2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4562475
- Molecule type: Unknown
- Molecular weight: 752.56
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 86.36
- LogP: 6.09
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Aryl hydrocarbon receptor
- Target type: SINGLE PROTEIN
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1C(=O)CC(=O)c1ccc(OC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4467659
- Molecule type: Unknown
- Molecular weight: 326.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.33
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.36; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)CC(=O)c1ccc(OC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4463944
- Molecule type: Unknown
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.94
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Angiotensin II induced contractions in rabbit aortic rings
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Angiotensin II receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1nc2ccnc(O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL46822
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.4
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CCCCc1nc2ccn(Cc3ccccc3Cl)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL43171
- Molecule type: Small molecule
- Molecular weight: 550.07
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.28
- LogP: 6.14
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as inhibition of cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO
- Properties:
- ChEMBL ID: CHEMBL3594297
- Molecule type: Small molecule
- Molecular weight: 337.33
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.6
- LogP: 1.46
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2290; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=C(CCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO
- Properties:
- ChEMBL ID: CHEMBL3594294
- Molecule type: Small molecule
- Molecular weight: 281.22
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.6
- LogP: -0.1
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.69