jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: VL51
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCCc2cnoc2-3)cc1N
- Properties:
- ChEMBL ID: CHEMBL5395431
- Molecular weight: 475.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.9
- LogP: 4.96
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(Cn2cc3c(c2)-c2oncc2CC3)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3885009
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.42
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Aldo-keto reductase family 1 member C4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5398973
- Molecular weight: 324.3
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1560; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL277346
- Preferred name: OCTYL_GALLATE
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.32
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3C[C@@H]4OCCO[C@H]4C3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4453932
- Molecule type: Unknown
- Molecular weight: 453.43
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 111.75
- LogP: 0.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1080; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3C[C@H]4OCCO[C@@H]4C3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4463279
- Molecule type: Unknown
- Molecular weight: 452.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 98.86
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in po dosed Mus musculus (mouse)
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)N(C(C)C)P(C)(=S)Oc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2270484
- Preferred name: ISOPROPYL ISOPROPYL(METHYL(4-NITROPHENOXY)PHOSPHOROTHIOYL)CARBAMATE
- Molecule type: Small molecule
- Molecular weight: 360.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.91
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

## 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: Cc1cc(OP(C)(=S)N(C(=O)OC(C)C)C(C)C)ccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2270483
- Molecule type: Small molecule
- Molecular weight: 374.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.91
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIV1 reverse transcriptase upto 100 uM by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCOCn1c(C)c(CNC2CCCCC2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL240356
- Molecule type: Small molecule
- Molecular weight: 295.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.12
- LogP: 1.26
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- 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: CCOCn1c(C)c(CN(C)c2ccccc2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL240360
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.33
- LogP: 1.48
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ke
- Label type: binary
- Binary semantics: activity
- Target name: Neurotensin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1-c1cc(CN[C@H](C(=O)O)C2CCCCC2)nn1-c1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL3403504
- Molecule type: Small molecule
- Molecular weight: 535.04
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.5
- LogP: 5.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.28

## 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 Ke; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1615438
- Preferred name: LEVOCABASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 420.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.33
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIA PaCa2 cells after 4 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL56226
- Molecule type: Small molecule
- Molecular weight: 112.1
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 1.53
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12385; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: Oc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL237847
- Molecule type: Small molecule
- Molecular weight: 95.1
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 0.79
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: PDE10 activity was measured using Scintillation Proximity Assay (SPA)-based methods. PDE10 catalyses the hydrolysis of the intracellular messenger adenosine 5′,8′-cyclic phosphate (cAMP) to the non-cyclic adenosine 5′-monophosphate (AMP).
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1cc(-c2ccccc2)nc1C1CC1c1nc2c(C)ncc(C)n2n1
- Properties:
- ChEMBL ID: CHEMBL3648443
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.9
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.79; units nM; pChEMBL 8.75; comment 226315

## Query Molecule B
- Canonical SMILES: CCCn1cc(-c2ccccc2)nc1C1CC1c1nc2c(C)ncc(C)n2n1
- Properties:
- ChEMBL ID: CHEMBL3648445
- Molecule type: Small molecule
- Molecular weight: 372.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.9
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the binding of [3H]L-689,560 ([3H]-4) to the strychnine-insensitive glycine site on rat brain membranes
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL287327
- Molecule type: Small molecule
- Molecular weight: 380.23
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 90.46
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL31661
- Molecule type: Small molecule
- Molecular weight: 271.7
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 3.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability upto 30 uM after 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cccc(NC(=O)C3CCN(CCc4ccc(C(F)(F)F)cc4)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5071218
- Molecule type: Unknown
- Molecular weight: 457.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 5.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## 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: COc1ccc2nccc(NC(=O)C3CCN(CCc4ccc(Cl)cc4)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL3637783
- Molecule type: Small molecule
- Molecular weight: 424.93
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.35
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa ATCC 27853 after 24 hr by broth microdilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)C(C)C=O
- Properties:
- ChEMBL ID: CHEMBL2263515
- Molecule type: Small molecule
- Molecular weight: 184.28
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.75
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.33

## 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: CCCCCCCC(=O)C(C=O)CC
- Properties:
- ChEMBL ID: CHEMBL2263514
- Molecule type: Small molecule
- Molecular weight: 198.31
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 3.14
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sigma 2 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4164801
- Molecule type: Small molecule
- Molecular weight: 477.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.32
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16.2; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4176080
- Molecule type: Small molecule
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST tagged VEGFR2 expressed in Sf9 cells
- Assay cell type: Sf9
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCOCC4)sc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL401838
- Molecule type: Small molecule
- Molecular weight: 550.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.79
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 289; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccoc4)sc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL403747
- Molecule type: Small molecule
- Molecular weight: 503.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.39
- LogP: 6.54
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Fungicidal activity against Cryptococcus neoformans ATCC 90113 at 20 ug/mL
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: C[n+]1cc(Nc2ccccc2)cc2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL1642008
- Molecule type: Small molecule
- Molecular weight: 362.21
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 15.91
- LogP: 0.41
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## 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+]1cc(Nc2ccccc2Cl)cc2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL1642009
- Molecule type: Small molecule
- Molecular weight: 396.66
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 15.91
- LogP: 1.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
- Properties:
- ChEMBL ID: CHEMBL373984
- Molecule type: Small molecule
- Molecular weight: 732.97
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.2
- LogP: 5.8
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.18

## 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 Ki; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL384915
- Molecule type: Small molecule
- Molecular weight: 439.51
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 132.96
- LogP: 1.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [11,12-3H]ARTA from RARalpha
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL387639
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4