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 sheep brain tubulin polymerization by DAPI-fluorescence based fluorimetry
- Assay organism: Ovis aries
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(c1ccnc(C#N)c1)c1ccc2c(ccn2C)c1
- Properties:
- ChEMBL ID: CHEMBL4464329
- Molecule type: Unknown
- Molecular weight: 259.31
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 41.61
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15400; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: C=C(c1ccc2c(ccn2C)c1)c1nc(C)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4565057
- Molecule type: Unknown
- Molecular weight: 299.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 4.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.58
## 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 incubated for 1 hrs followed by LPS stimulation for 18 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 = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44360; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL465423
- Preferred name: DEACETYLGEDUNIN
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.27
- LogP: 3.99
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimigratory activity against human A172 cells at 30 uM measured after 4 hrs by Giemsa staining based transwell migration assay
- Assay organism: Homo sapiens
- Assay cell type: A 172
- Target name: A 172
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CC(=O)N(c1ccc(OC)cc1OC)C(C(=O)NCC(=O)OCC)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4542919
- Molecule type: Unknown
- Molecular weight: 430.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.17
- LogP: 2.15
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## 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: CCCCCN(CCCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4459949
- Molecule type: Unknown
- Molecular weight: 452.62
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 78.24
- LogP: 5.83
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae CECT-997 assessed as inhibition of growth at 50 uM after 18 hrs
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: NCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2326743
- Molecule type: Small molecule
- Molecular weight: 370.19
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.49
- LogP: 3.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1448
- Preferred name: NICLOSAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.12
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Steroid 17-alpha-hydroxylase/17,20 lyase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL277535
- Preferred name: BIFONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 310.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 56.5; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL70611
- Preferred name: AZALANSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 429.97
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.3
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against multi drug-resistant Plasmodium falciparum K1 assessed as [3H]hypoxanthine uptake at > 50 ug/mL after 18 hrs by microculture radioisotope technique
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(O)c3c(c(C)c1O2)C(=O)CC(C)(C)O3
- Properties:
- ChEMBL ID: CHEMBL1080425
- Preferred name: MOLLICELLIN N
- Molecule type: Small molecule
- Molecular weight: 398.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.36
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## 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: Cc1c2c(c(O)c3c1C(=O)CC(C)(C)O3)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
- Properties:
- ChEMBL ID: CHEMBL1080083
- Preferred name: MOLLICELLIN F
- Molecule type: Small molecule
- Molecular weight: 432.81
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.36
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse J774A1 cells assessed as LDH release at 50 ug/mL after 18 hrs by colorimetric assay
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: J774.A1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1F
- Properties:
- ChEMBL ID: CHEMBL575140
- Molecule type: Small molecule
- Molecular weight: 436.37
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.29
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

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

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccncc3n2O)cc1
- Properties:
- ChEMBL ID: CHEMBL573140
- Molecule type: Small molecule
- Molecular weight: 374.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in human liver microsome assessed as reduction of aldehyde group at 10 mM measured after 15 mins in presence of NADPH by LC-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COCCNc1cc(NC(=O)N2CCCc3cc(-c4cccnc4)c(C=O)nc32)ncc1C#N
- Properties:
- ChEMBL ID: CHEMBL3904341
- Molecule type: Small molecule
- Molecular weight: 457.49
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 133.13
- LogP: 3.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: COCCOc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N
- Properties:
- ChEMBL ID: CHEMBL3983290
- Molecule type: Small molecule
- Molecular weight: 411.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.67
- LogP: 1.66
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Gamma-butyrobetaine dioxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CCC(=O)[O-])[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3234367
- Molecule type: Small molecule
- Molecular weight: 159.23
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: -0.39
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL426560
- Molecule type: Small molecule
- Molecular weight: 280.67
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.52
- LogP: 1.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OVCAR-3 cells after 48 hrs by [3H]thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C
- Properties:
- ChEMBL ID: CHEMBL365306
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL338474
- Preferred name: HELENALIN
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.25
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 harboring reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect incubated for 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)nc2c1COC2
- Properties:
- ChEMBL ID: CHEMBL5088926
- Molecule type: Unknown
- Molecular weight: 560.68
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 120.68
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8.38; units nM; pChEMBL 8.08

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(N)cc3)CC2)nc2c1COC2
- Properties:
- ChEMBL ID: CHEMBL5092518
- Molecule type: Unknown
- Molecular weight: 496.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.32
- LogP: 5.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 786 ]
- Assay organism: Homo sapiens
- Target name: Heat shock 70 kDa protein 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C(/NCCO)C(F)(F)F)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3191473
- Molecule type: Small molecule
- Molecular weight: 293.67
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 2.55
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## 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 IC50; relation >; value 100000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1Cl)N2
- Properties:
- ChEMBL ID: CHEMBL1480546
- Molecule type: Small molecule
- Molecular weight: 350.21
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.9
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against African green monkey Vero cells 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: CCCCCCCCCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL572319
- Molecule type: Small molecule
- Molecular weight: 470.65
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 7.54
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58430; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: CCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL571875
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 4.81
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in learning and memory performance in CD1 albino mouse at 10 mg/kg, po after 24 hrs by passive avoidance test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(c1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Oc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL408421
- Molecule type: Small molecule
- Molecular weight: 388.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.43
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## 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: O=C(c1ccc[nH]1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL260017
- Molecule type: Small molecule
- Molecular weight: 313.7
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.99
- LogP: 1.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human CHK1 in CA46 cells by histone H3 ELISA assay
- Assay organism: Homo sapiens
- Assay cell type: CA46
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL392692
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.41
- LogP: 4.96
- 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: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 58; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(O)cc1O)c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL239737
- Molecule type: Small molecule
- Molecular weight: 385.38
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 126.92
- LogP: 3.77
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.26