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: Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Cl)cc2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL4541704
- Molecule type: Unknown
- Molecular weight: 502.96
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 123.32
- LogP: 4.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3510; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2cccc(Br)c2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4592929
- Molecule type: Unknown
- Molecular weight: 547.41
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 123.32
- LogP: 4.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against SARS-CoV-2 variant Omicron BA.5 infected African green monkey Vero E6 cells assessed as reduction in virus-induced cytopathic effect preincubated with virus for 1 hr followed by infection with cells and measured after 72 hrs by microscopic analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL463843
- Preferred name: CANNABIGEROLIC ACID
- Molecule type: Small molecule
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 5.76
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- 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: CCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4856713
- Molecule type: Unknown
- Molecular weight: 288.43
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GPR40 (unknown origin) expressed in CHO cells assessed as increase in cAMP level incubated for 30 mins by cAMP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(F)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4859651
- Molecule type: Unknown
- Molecular weight: 297.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 681; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4847662
- Molecule type: Unknown
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in cell membrane after 1.5 hrs by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL522691
- Molecule type: Small molecule
- Molecular weight: 466.63
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.37
- LogP: 5.22
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 626; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: c1ccc(-c2ccccc2N2CCNCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL494675
- Molecule type: Small molecule
- Molecular weight: 238.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human SW480 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1[C@@H](n2ccnn2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1818970
- Molecule type: Small molecule
- Molecular weight: 470.66
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.48
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Bel7402/5-FU
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL269538
- Preferred name: HARMINE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active
- type Activity; comment Active
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc(NCc3cccc(/C=C/C(=O)NO)c3)cc3c2[nH]c2ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4461441
- Molecule type: Unknown
- Molecular weight: 524.58
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.73
- LogP: 5.54
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SERT in rat striatal synaptosomes assessed as reduction in [3H]5-HT uptake preincubated for 5 mins followed by [3H]5-HT addition measured after 10 mins by liquid scintillation spectrometric analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CCN1CCN(CCc2ccccc2)CC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4519939
- Molecule type: Unknown
- Molecular weight: 397.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.94
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2580; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: Cl.Cl.Clc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4442303
- Molecule type: Unknown
- Molecular weight: 436.25
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Isopentenyl-diphosphate Delta-isomerase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCP(=O)(O)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5280439
- Molecular weight: 245.11
- Heavy atoms: 14
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 156.73
- LogP: -1.12
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CN(C)CCCP(=O)(O)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL5283465
- Molecular weight: 245.15
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.07
- LogP: 0.34
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: The compound was tested for its inhibitory activity against HIV-1 replication in MT-4 cells(50% antiviral effective concentration); IA: inactive.
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [Cl-].c1ccc(CNCCCCCN2CCCN(CCCCCNCc3ccccc3)CCN(CCCCCNCc3ccccc3)CCC[N+](CCCCCNCc3ccccc3)(CCCCCNCc3ccccc3)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL386347
- Molecule type: Small molecule
- Molecular weight: 1127.19
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 69.87
- LogP: 9.7
- Rotatable bonds: 40
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N(CCCCCN1CCCN(CCCCCN(Cc2ccccc2)C(=O)OC(C)(C)C)CCN(CCCCCN(Cc2ccccc2)C(=O)OC(C)(C)C)CCC[N+](CCCCCN(Cc2ccccc2)C(=O)OC(C)(C)C)(CCCCCN(Cc2ccccc2)C(=O)OC(C)(C)C)CCC1)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL415821
- Molecule type: Small molecule
- Molecular weight: 1763.52
- Heavy atoms: 126
- Hydrogen bond acceptors: 16
- TPSA: 214.62
- LogP: 21.83
- Rotatable bonds: 41
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human cloned Alpha-2C adrenergic receptor
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN2c3ccccc3Cc3ccccc3C2C1
- Properties:
- ChEMBL ID: CHEMBL6437
- Preferred name: MIANSERIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.37
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.08
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42.66; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
- Properties:
- ChEMBL ID: CHEMBL83658
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RPMI-8226 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5432925
- Molecular weight: 429.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2150; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for binding affinity against neutral endopeptidase (NEP)
- Assay organism: Oryctolagus cuniculus
- Target name: Neprilysin
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)C(CS)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL10247
- Preferred name: THIORPHAN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 253.32
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 0.98
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: O=C(O)C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL113759
- Molecule type: Small molecule
- Molecular weight: 414.46
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 135.96
- LogP: 0.83
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of morphological changes in human HCT-116 cells assessed as appearance of filamentous protrusions at 0.5 uM incubated for 48 hrs by inverted phase-contrast microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Br)ccc1O)c1[nH]c(Cl)c(Br)c1Br
- Properties:
- ChEMBL ID: CHEMBL4087261
- Molecule type: Small molecule
- Molecular weight: 458.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 4.89
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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(c1cc(Br)ccc1O)c1[nH]c(Br)c(Br)c1Br
- Properties:
- ChEMBL ID: CHEMBL4075973
- Molecule type: Small molecule
- Molecular weight: 502.78
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against NQO1 deficient human BE cells after 4 to 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BE
- Target name: BE
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(=O)c2ccco2)=CC3=O)n1
- Properties:
- ChEMBL ID: CHEMBL497135
- Molecule type: Small molecule
- Molecular weight: 492.45
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 144.25
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49000; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCO)cc4c3[nH]c3ccccc34)nc2C1=O
- Properties:
- ChEMBL ID: CHEMBL497136
- Molecule type: Small molecule
- Molecular weight: 428.4
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 148.26
- LogP: 2.15
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli MurA
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(N1CCN(CCO)CC1)CC2.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216212
- Molecule type: Small molecule
- Molecular weight: 407.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.24
- LogP: 1.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3130; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(N1CCN(Cc3ccccc3)CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL253874
- Molecule type: Small molecule
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.01
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.65