jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MET kinase
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL288114
- Preferred name: GALLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 170.12
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 0.5
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL200715
- Preferred name: (-)-CATECHIN
- Molecule type: Small molecule
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using RHKAcKAc as substrate
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425962
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 3.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1330; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425958
- Molecule type: Small molecule
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: C-X-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21)C(=O)c1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL427833
- Molecule type: Small molecule
- Molecular weight: 546.46
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.98
- LogP: 5.82
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)N(C)CCCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL272558
- Molecule type: Small molecule
- Molecular weight: 525.44
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.32
- LogP: 5.28
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CEM cells assessed as growth inhibition after 72 hrs by coulter counter method
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4100544
- Molecule type: Small molecule
- Molecular weight: 304.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.8

## 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 4310; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL852
- Preferred name: MELPHALAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.2
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.56
- LogP: 1.93
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against African green monkey Vero cells after 1 to 2 days by MTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2Oc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3262336
- Molecule type: Small molecule
- Molecular weight: 459.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 6.8
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2Sc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3262326
- Molecule type: Small molecule
- Molecular weight: 441.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.78
- LogP: 7.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 assessed as inhibition of LPS-induced NO production preincubated for 30 mins followed by LPS stimulation measured after 24 hrs by Griess reagent based assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL256147
- Preferred name: TILARGININE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 188.23
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 111.23
- LogP: -1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35500; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4865017
- Molecule type: Unknown
- Molecular weight: 290.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in Tris buffer
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Nc1ccc(Cc2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1683168
- Molecule type: Small molecule
- Molecular weight: 442.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 142.22
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.21

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: Nc1ccc(Nc2ccc(Nc3nc(N)nc(OCc4cc(Br)cs4)c3[N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1683165
- Molecule type: Small molecule
- Molecular weight: 528.39
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 154.25
- LogP: 5.44
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antineuroinflammatory activity in LPS-stimulated rat microglia cells assessed as inhibition of PMA-stimulated TXB2 release preincubated for 15 mins measured 70 mins after PMA challenge
- Assay organism: Rattus norvegicus
- Assay cell type: Microglia
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN4CCC4=O)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL1928146
- Preferred name: MONAMPHILECTINE A
- Molecule type: Small molecule
- Molecular weight: 425.62
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 53.77
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4690; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL25
- Preferred name: ASPIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 180.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC(C)C)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2396788
- Molecule type: Small molecule
- Molecular weight: 876.82
- Heavy atoms: 61
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 18
- TPSA: 230.9
- LogP: 4.57
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47200; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2396783
- Molecule type: Small molecule
- Molecular weight: 848.76
- Heavy atoms: 59
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 18
- TPSA: 230.9
- LogP: 3.79
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against fluconazole-resistant Candida albicans 96-489 by broth microdilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC#CC1=N[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL1078292
- Molecule type: Small molecule
- Molecular weight: 305.46
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.66
- LogP: 4.69
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.3

## 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: CCCCCCCCCC/C=C\C1=N[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL1077349
- Molecule type: Small molecule
- Molecular weight: 265.4
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.66
- LogP: 4.07
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as parasite growth inhibition measured after 24 hrs by hemocytometer chamber based analysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5175912
- Molecular weight: 2562.16
- Heavy atoms: 180
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 33
- TPSA: 936.8
- LogP: -4.69
- Rotatable bonds: 84
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5175732
- Molecular weight: 1744.16
- Heavy atoms: 125
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 20
- TPSA: 591.8
- LogP: 0.37
- Rotatable bonds: 53
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116-p53-null cells assessed as cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT116-p53-null
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(C(=O)Nc2cccc(F)c2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5183088
- Molecular weight: 371.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 5.68
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5209469
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 5.85
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of palmitic acid-induced glucose consumption impairment in human HepG2 cells at 2 to 5 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL1469703
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 98.51
- LogP: 1.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.57

## 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: CCN(C(=O)CCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4647469
- Molecule type: Unknown
- Molecular weight: 437.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.21
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus Newman assessed as change in bacterial growth at 0.2 mM after 24 hrs
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL4086008
- Molecule type: Small molecule
- Molecular weight: 389.93
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.38
- LogP: 6.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## 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/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
- Properties:
- ChEMBL ID: CHEMBL4101749
- Molecule type: Small molecule
- Molecular weight: 388.94
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/Cyclin A (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7