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 human PC3 cells assessed as growth inhibition after 72 hrs by SRB 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: COc1ccc(/C=C/C(=O)O[C@@H](C)[C@@H]2CC[C@H]([C@H](O)[C@H]3CC=CC(=O)O3)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4090656
- Molecule type: Small molecule
- Molecular weight: 402.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 2.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\C(=O)O[C@@H](C)[C@@H]2CC[C@H]([C@H](O)[C@H]3CC=CC(=O)O3)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL4082849
- Molecule type: Small molecule
- Molecular weight: 402.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.29
- LogP: 2.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as reduction in cell viability after 24 hrs by CCK-8 assay
- 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/c2cccc(OS(N)(=O)=O)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5185663
- Molecular weight: 365.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.08
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1nc2ccccc2n1C
- Properties:
- ChEMBL ID: CHEMBL382939
- Molecule type: Small molecule
- Molecular weight: 581.68
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 138.24
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nn(C3CCN(C4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
- Properties:
- ChEMBL ID: CHEMBL371295
- Molecule type: Small molecule
- Molecular weight: 626.66
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.43
- LogP: 5.23
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Epidermal growth factor receptor (EGFr)
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2nccc(-c3ccc(NCCN)nc3)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL113185
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 116.44
- LogP: 2.68
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL322066
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 93.66
- LogP: 2.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Leishmania infantum recombinant topoisomerase 1B expressed in topoisomerase 1B- deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of negatively supercoiled pSK DNA preincubated for 15 mins followed by supercoiled pSK DNA addition measured after 5 mins by aggarose gel electrophoresis
- Assay organism: Leishmania infantum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2nc3cccnc3c3c2Cc2ccccc2-3)cc1
- Properties:
- ChEMBL ID: CHEMBL3976576
- Molecule type: Small molecule
- Molecular weight: 312.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.78
- LogP: 5.01
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14670; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: Fc1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL3918262
- Molecule type: Small molecule
- Molecular weight: 316.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 4.69
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human integrase alphaVbeta1 expressed in african green monkey Vero E6 cells assessed as inhibition of PHV-1 entry at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: Vero
- Target name: Integrin alpha-V/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1631748
- Molecule type: Small molecule
- Molecular weight: 481
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.18
- LogP: 5.93
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.23

## 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: O=C(NCc1ccc2c(c1)OCO2)C(Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL1630982
- Molecule type: Small molecule
- Molecular weight: 489.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.62
- LogP: 3.17
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to sigma2 receptor (unknown origin) measured by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5208375
- Molecular weight: 368.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## 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 Ki; relation =; value 670.1; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CCCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5174391
- Molecular weight: 382.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Argentinian isolate infected Swiss mouse assessed as prevention of skeletal muscle inflammatory infiltrates at 60 mg/kg/day, po
- Assay organism: Trypanosoma cruzi
- Assay tissue: Muscle tissue
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: [O-][n+]1onc2ccc(/C=C/c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL450845
- Molecule type: Small molecule
- Molecular weight: 238.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.97
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL290960
- Preferred name: NIFURTIMOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.3
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 106.02
- LogP: 0.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SW620 cells assessed as reduction in cell viability upto 30 uM incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1CC[C@@](O)(COC(=O)C2=C[C@@H]3[C@@H](C(C)C)CC[C@@](O)(COC(=O)/C(=C/[C@@H]4[C@@H](C(C)C)CC[C@@]5(O)COC(=O)[C@@H]45)CO)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4524936
- Molecule type: Unknown
- Molecular weight: 858.98
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 249.72
- LogP: 2.69
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## 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: CC(C)[C@H]1CC[C@@](O)(COC(=O)/C(=C/[C@H]2C=C(CO)CC[C@@H]2C(C)C)CO)[C@H]2C(=O)OCC(C(=O)O[C@@]34CC[C@H](C(C)C)[C@@H](/C=C(\CO)C(=O)O)[C@@H]3C(=O)OC4)=C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4457702
- Molecule type: Unknown
- Molecular weight: 814.97
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 223.42
- LogP: 3.7
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2ccccc2CN)c(N)c1
- Properties:
- ChEMBL ID: CHEMBL366170
- Molecule type: Small molecule
- Molecular weight: 244.36
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.04
- LogP: 3.19
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5296; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CN(C)Cc1ccccc1Sc1ccc(CO)cc1N
- Properties:
- ChEMBL ID: CHEMBL190937
- Molecule type: Small molecule
- Molecular weight: 288.42
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.49
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of (+)-[5-methyl-3H]PN200-100 from L type calcium channel Cav1.2b in rabbit expressed in HEK293 cells
- Assay organism: Oryctolagus cuniculus
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(C)cn12
- Properties:
- ChEMBL ID: CHEMBL439315
- Molecule type: Small molecule
- Molecular weight: 542.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 143.53
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## 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: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(C(F)(F)F)nc2sccn12
- Properties:
- ChEMBL ID: CHEMBL272472
- Molecule type: Small molecule
- Molecular weight: 415.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 81.93
- LogP: 3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Huh-luc/neo-ET cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CC[C@@H](O)CN1C3
- Properties:
- ChEMBL ID: CHEMBL2164802
- Molecule type: Small molecule
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 3.9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21.3; units nM; pChEMBL 7.67

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCOCN1C3
- Properties:
- ChEMBL ID: CHEMBL1813845
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of Mn SOD mRNA expression in human THP1 cells at 1 mM after 24 hrs by RT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C\CCCCCCCO
- Properties:
- ChEMBL ID: CHEMBL4531727
- Molecule type: Unknown
- Molecular weight: 186.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.96
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.45

## 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(O)CCCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1232164
- Preferred name: SEBACIC ACID
- Molecule type: Small molecule
- Molecular weight: 202.25
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: 2.28
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus MTCC 96 at 2 mg/ml after 24 hr by agar well diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCOC1Sc2nnc(CC)n2N=C1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2235462
- Molecule type: Small molecule
- Molecular weight: 333.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.44
- LogP: 2.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC1Sc2nnc(CC)n2N=C1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2235459
- Molecule type: Small molecule
- Molecular weight: 322.82
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.3
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5177103
- Molecular weight: 315.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.98
- LogP: 1.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 46.2; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
- Properties:
- ChEMBL ID: CHEMBL5190396
- Molecular weight: 489.67
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.26
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.04