jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC 33591 infected in neutropenic Kunming mouse model assessed as reduction in infection-induced inflammatory cell inflammation in lung at 10 mg/kg, ip measured after 7 days
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)COC(=O)/C=C/c2ccc(N(C)C)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5633849
- Molecular weight: 551.72
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.14
- LogP: 5.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.28

## 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: C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1688852
- Preferred name: VALNEMULIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 564.83
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 118.72
- LogP: 4.5
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.28

## 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: Inhibition TRKA (unknown origin) by cell based assay
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4450020
- Molecule type: Unknown
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.24
- LogP: 3.82
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.1; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C)n3)nn2-c2ccccc2)[C@H](c2cccc(F)c2)C1
- Properties:
- ChEMBL ID: CHEMBL4437728
- Molecule type: Unknown
- Molecular weight: 529.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.2
- LogP: 4.32
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HUVEC up to 100 uM after 24 hrs by Tryptan Blue assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCNc1ccnc2cc(Cl)ccc12)CCN1C(=O)C(CC(F)(F)F)=CC1(O)CSc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2441918
- Molecule type: Small molecule
- Molecular weight: 643.96
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 68.7
- LogP: 6.2
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## 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: CN(CCNc1ccnc2cc(Cl)ccc12)CCN1C(=O)C(CC(F)(F)F)=CC1(O)CSc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2441919
- Molecule type: Small molecule
- Molecular weight: 599.51
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 68.7
- LogP: 6.09
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against carrageenin-induced edema in rat
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#CCC(=O)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL3251053
- Molecule type: Small molecule
- Molecular weight: 151.19
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.86
- LogP: 1.84
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)C(O)[14CH](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3251043
- Molecule type: Small molecule
- Molecular weight: 184.17
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 0.17
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b infected in human HuH5.2 cells assessed as inhibition of virus-induced cytopathic effect after 72 hrs by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2sc3c(C(=O)O)cc(-c4ccccc4)c(=O)n3c2c1
- Properties:
- ChEMBL ID: CHEMBL1929356
- Molecule type: Small molecule
- Molecular weight: 351.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 51200; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)-n1c(c(C(=O)O)cc(-c3ccccc3)c1=O)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1929357
- Molecule type: Small molecule
- Molecular weight: 383.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.67
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of collagen-induced platelet aggregation
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccc2c(c1)[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL172332
- Molecule type: Small molecule
- Molecular weight: 368.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccc2c(c1)[C@H]1C[C@@H](O)[C@H](CC[C@@H](O)C3CCCCC3)[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL169608
- Molecule type: Small molecule
- Molecular weight: 372.51
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxic activity was evaluated using the human epidermoid carcinoma cell line KB-3-1
- Assay organism: Homo sapiens
- Assay cell type: KB 3-1
- Target name: KB 3-1
- 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 = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL178
- Preferred name: DAUNORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 527.53
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 185.84
- LogP: 1.03
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of HIF2alpha mRNA expression in human RCC4 cells at 20 uM after 48 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: RCC4
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: C#C[C@@H](O)/C=C/CCCCCCC#C[C@H](O)C#C/C=C/CC/C=C\CCCC/C=C\CCCCCCCCCCCCC/C=C/[C@@H](O)C#C
- Properties:
- ChEMBL ID: CHEMBL2177350
- Preferred name: NEOPETROFORMYNE A
- Molecule type: Small molecule
- Molecular weight: 669.05
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 10.88
- Rotatable bonds: 30
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.04

## 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: CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL157844
- Preferred name: PUUPEHENONE
- Molecule type: Small molecule
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.85
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ccc(=O)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL1240572
- Molecule type: Small molecule
- Molecular weight: 188.21
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 82.16
- LogP: -0.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.62

## 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 Ki; relation =; value 3440; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
- Properties:
- ChEMBL ID: CHEMBL19
- Preferred name: METHAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.28
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 107.41
- LogP: -1.42
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CB1 receptor
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL262865
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.47
- LogP: 3.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL408430
- Molecule type: Small molecule
- Molecular weight: 503.34
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 68.38
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rat histamine H3 receptor
- Assay organism: Rattus norvegicus
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](COc1ccc(C2=NNC(=O)C3CC23)cc1)CN1CCC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3417505
- Molecule type: Small molecule
- Molecular weight: 341.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 2.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.8; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCN2CCCCC2)ccc1C1=NNC(=O)C2CC12
- Properties:
- ChEMBL ID: CHEMBL3417584
- Molecule type: Small molecule
- Molecular weight: 341.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect on plasma amine oxidase (0.1 uM) after 60 min of incubation at pH 7.2
- Assay organism: Bos taurus
- Assay tissue: Plasma
- Target name: Amine oxidase [copper-containing] 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1cccc(-n2cccc2)c1
- Properties:
- ChEMBL ID: CHEMBL167213
- Molecule type: Small molecule
- Molecular weight: 201.23
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 60.05
- LogP: 1.08
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)n1-c1ccc(CC(=O)NN)cc1
- Properties:
- ChEMBL ID: CHEMBL167153
- Molecule type: Small molecule
- Molecular weight: 243.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 60.05
- LogP: 1.63
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of shoot length of Solanum lycopersicum (tomato) at 10 uM after 5 days relative to untreated control
- Assay organism: Solanum lycopersicum
- Target name: Solanum lycopersicum
- Target type: ORGANISM
- Target organism: Solanum lycopersicum

## Reference Molecule A
- Canonical SMILES: C[C@@]12CCC[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL446029
- Molecule type: Small molecule
- Molecular weight: 274.32
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.15
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.64

## 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: CO[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CCC[C@@]2(C)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL480480
- Molecule type: Small molecule
- Molecular weight: 304.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.12
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 4C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2nc(N=NNc3ccccc3F)[nH]c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL1577302
- Molecule type: Small molecule
- Molecular weight: 317.28
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.43
- LogP: 1.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 8833; units nM; pChEMBL 5.05; comment Active

## Query Molecule B
- Canonical SMILES: CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1610382
- Molecule type: Small molecule
- Molecular weight: 517.69
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 6.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity as growth inhibition of Plasmodium falciparum K1 at 20 ug/mL by [3H]hypoxanthine uptake
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL466333
- Preferred name: MULTIPLOLIDE A
- Molecule type: Small molecule
- Molecular weight: 214.22
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.29
- LogP: -0.63
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.32

## 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: C/C=C/C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2/C=C/[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL459619
- Preferred name: MULTIPLOLIDE B
- Molecule type: Small molecule
- Molecular weight: 282.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 0.49
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0