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: Cytotoxicity against Homo sapiens (human) SGC7901 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(OCCn3ccnc3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL2262787
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.49
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5550; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(OCCN3CCCC3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL594644
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.91
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
- Assay organism: Homo sapiens
- Target name: Microtubule-associated proteins 1A/1B light chain 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4855052
- Molecule type: Unknown
- Molecular weight: 327.29
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCC(=O)Nc1c(O)c2ccc(O)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4877022
- Molecule type: Unknown
- Molecular weight: 350.33
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 138.1
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Homo sapiens (human) HeLa cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL2262790
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.37
- LogP: 1.83
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86500; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(OCCNC3CCCCC3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL2262784
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant BCR/FGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3545376
- Preferred name: ERDAFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.33
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.8; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cnnc1Cl
- Properties:
- ChEMBL ID: CHEMBL5592556
- Molecular weight: 560.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.2
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Mucor circinelloides M5 strain assessed as non-germinated spores and undifferentiated hyphae at 50 ug/ml by microscopic analysis
- Assay organism: Mucor circinelloides
- Target name: Mucor circinelloides
- Target type: ORGANISM
- Target organism: Mucor circinelloides

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(Oc2cc(-c3cc(F)cc(F)c3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5183922
- Molecular weight: 378.33
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.26
- LogP: 5.88
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## 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: Fc1cc(F)cc(-c2cc(Oc3ccccc3)c3ccccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL5209063
- Molecular weight: 333.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.12
- LogP: 5.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H]2C[C@@H](O)[C@@]1(O)C1=C2C(=O)C(C(N)=O)=C(N)C1=O
- Properties:
- ChEMBL ID: CHEMBL5183305
- Molecular weight: 294.26
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 152.94
- LogP: -2.58
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sex hormone-binding globulin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL166444
- Preferred name: METRIBOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 284.4
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL27769
- Preferred name: STANOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.96
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on DTT-induced insulin (unknown origin) denaturation and aggregation at 10 uM pre-incubated for 5 mins before DTT addition
- Assay organism: Homo sapiens
- Target name: Insulin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212369
- Molecule type: Small molecule
- Molecular weight: 472.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.18
- LogP: 3.19
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## 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: COc1ccc(OC)c(COc2cc(NC(=O)c3cccc4ccccc34)ccc2S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL4217327
- Molecule type: Small molecule
- Molecular weight: 492.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.95
- LogP: 4.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against dopamine receptor D2
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2cc(CCN3CCN(c4cccc5ccccc45)CC3)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL54786
- Molecule type: Small molecule
- Molecular weight: 371.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL320597
- Molecule type: Small molecule
- Molecular weight: 363.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Time-dependent inhibition of CYP2D6 in human liver microsomes at 10 uM using paroxetine as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(C)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL4068255
- Molecule type: Small molecule
- Molecular weight: 373.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.31
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.48

## 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: CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cnn(C)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL4542192
- Molecule type: Unknown
- Molecular weight: 391.39
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.31
- LogP: 3.66
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5186094
- Molecular weight: 360.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 123.84
- LogP: 0.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.9; units nM; pChEMBL 7.59

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5186839
- Molecular weight: 388.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 123.84
- LogP: 0.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory)
- Target name: Neuropeptides B/W receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(C#N)c1ccnn(Cc2cccc3ccccc23)c1=O
- Properties:
- ChEMBL ID: CHEMBL1968631
- Molecule type: Small molecule
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.98
- LogP: 2.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## 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 IC50; value 1740; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCOc1ccc(Sc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1997956
- Molecule type: Small molecule
- Molecular weight: 422.94
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.12
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Aurora C kinase catalytic domain by competitive binding assay
- Target name: Aurora kinase C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCOCC4)cc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL1822487
- Molecule type: Small molecule
- Molecular weight: 547.65
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 141.57
- LogP: 3.27
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCOCC4)cc3)nn3cccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL1822493
- Molecule type: Small molecule
- Molecular weight: 464.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 112.47
- LogP: 2.93
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against African green monkey Vero cells assessed as inhibition of cell viability at 128 ug/ml incubated for 2 hrs by MTS 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: Cc1nc(-c2ccc3ccccc3c2)sc1-c1nnc(N[C@@H]2CCCC[C@H]2N)o1
- Properties:
- ChEMBL ID: CHEMBL5406050
- Molecular weight: 405.53
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.86
- LogP: 5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.5

## 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: Cc1nc(-c2ccc3ccccc3c2)sc1-c1nnc(N[C@@H]2CCCC[C@@H]2N)o1
- Properties:
- ChEMBL ID: CHEMBL5420846
- Molecular weight: 405.53
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.86
- LogP: 5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Micrococcus luteus at 25 ug/ml
- Assay organism: Micrococcus luteus
- Target name: Micrococcus luteus
- Target type: ORGANISM
- Target organism: Micrococcus luteus

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)O[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C/CC[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1
- Properties:
- ChEMBL ID: CHEMBL4160719
- Molecule type: Small molecule
- Molecular weight: 478.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 4.28
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.19

## 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: CCCCC(=O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C/CC[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1
- Properties:
- ChEMBL ID: CHEMBL4168639
- Molecule type: Small molecule
- Molecular weight: 462.63
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 4.55
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0