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 17beta-HSD1 in human T47D cells assessed as decrease in transformation of [14C]estrone to [14C]-estradiol after 24 hrs by thin layer chromatography
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL410242
- Molecule type: Small molecule
- Molecular weight: 405.54
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(CBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2203399
- Molecule type: Small molecule
- Molecular weight: 482.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 5.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at PPARgamma (unknown origin)
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MCF7 cells assessed as cell growth incubation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C[Se]C(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5269738
- Molecular weight: 257.15
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 0.96
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: O=C(O)C[Se]C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5277898
- Molecular weight: 243.12
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 1.03
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of yeast alpha-glucosidase using 4-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14900; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL391533
- Preferred name: COROSOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.06
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of proteasome (unknown origin)
- Assay organism: Homo sapiens
- Target name: Proteasome
- Target type: SUBCELLULAR

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@@H]3C(=O)O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4459561
- Molecule type: Unknown
- Molecular weight: 334.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.6

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C[C@]1(C)C=C2C(=O)O[C@@]34CCCC(C)(C)[C@@H]3C(=O)O[C@@]24CC1
- Properties:
- ChEMBL ID: CHEMBL4442635
- Molecule type: Unknown
- Molecular weight: 316.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.32
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mycobacterium tuberculosis CysK2 by PLP fluorescence-based screening assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(C(=O)O)c1)Nc1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4786399
- Molecule type: Unknown
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 78.43
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 22600; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(=O)O)c1)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4757665
- Molecule type: Unknown
- Molecular weight: 325.15
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 78.43
- LogP: 4.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rhVEGF-A-induced of VEGFR2 phosphorylation at Tyr1175 residue in HUVEC at 0.1 uM by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21
- Properties:
- ChEMBL ID: CHEMBL4303275
- Molecule type: Small molecule
- Molecular weight: 358.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.47
- LogP: 0.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4453304
- Molecule type: Unknown
- Molecular weight: 398.41
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 2.54
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PFKFB3 (unknown origin) by ADP-Glo luminescent assay
- Assay organism: Homo sapiens
- Target name: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3ccc4ncccc4c3)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5289308
- Molecular weight: 420.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.59
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1nc(NS(=O)(=O)c2sc3ccc(C(C)C)cc3c2C)sc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3732818
- Molecule type: Small molecule
- Molecular weight: 410.54
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at androgen receptor in human PC3 cells assessed as increase in Maspin promoter activity at 5 uM by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(C)(C)C2
- Properties:
- ChEMBL ID: CHEMBL2165461
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.15
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.69

## 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: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL187266
- Preferred name: TANSHINONE IIA
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-1
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C=C/c2nc3cc(C)ccc3o2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL340121
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.49
- LogP: 4.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.72

## 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 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C=C/C(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL124994
- Molecule type: Small molecule
- Molecular weight: 512.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.03
- LogP: 5.36
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells 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: CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@H]3C[C@H]4C(C)(C)O[C@](C/C=C(/C)C(=O)OCCN5CCOCC5)(C3=O)[C@]14O2
- Properties:
- ChEMBL ID: CHEMBL4299388
- Molecule type: Small molecule
- Molecular weight: 743.94
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.83
- LogP: 7.06
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4270; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)OCCCCN5CCN(C)CC5)(C3=O)[C@@]14O2
- Properties:
- ChEMBL ID: CHEMBL4299398
- Molecule type: Small molecule
- Molecular weight: 785.03
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 125.84
- LogP: 7.76
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase ULK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2[nH]nc(Nc3cccc4ccccc34)c2c1)C1CNC1
- Properties:
- ChEMBL ID: CHEMBL4171912
- Molecule type: Small molecule
- Molecular weight: 357.42
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 81.84
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4940; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: N[C@@H]1CCC[C@@H](C(=O)Nc2ccc3[nH]nc(Nc4cccc5ccccc45)c3c2)C1
- Properties:
- ChEMBL ID: CHEMBL4159827
- Molecule type: Small molecule
- Molecular weight: 399.5
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.83
- LogP: 4.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Cellular uptake in human HT-29 cell cytoplasm at 5 uM after 16 hrs by fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)CCN(c2c(C#N)c3nc4ccccc4n3c3ccccc23)CC1.[I-]
- Properties:
- ChEMBL ID: CHEMBL3260173
- Molecule type: Small molecule
- Molecular weight: 483.36
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.33
- LogP: 0.41
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.29

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: N#Cc1c(N2CCCCC2)c2ccccc2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3260170
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.33
- LogP: 4.5
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.52

## 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: Protac activity at VHL/AKT in human BT-474 cells assessed as reduction in S6 phosphorylation at 1 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCNC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5080338
- Molecule type: Unknown
- Molecular weight: 1083.84
- Heavy atoms: 76
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 222.32
- LogP: 6.95
- Rotatable bonds: 25
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.58
- 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: CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2177390
- Preferred name: IPATASERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 458.01
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.59
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Extended-spectrum beta-lactamase CTX-M-53
- Target type: SINGLE PROTEIN
- Target organism: Salmonella enterica subsp. enterica serovar Westhampton

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
- Properties:
- ChEMBL ID: CHEMBL777
- Preferred name: CLAVULANIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 199.16
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: -1.1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL404
- Preferred name: TAZOBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 122.46
- LogP: -1.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.66