jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Concentration that reduced the response by 50% by delta selective analogue was assessed in mouse vas deferens assay; NA is no activity at 10e-5 M
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2371212
- Molecule type: Protein
- Molecular weight: 1101.33
- Heavy atoms: 77
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 403.84
- LogP: 0.41
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2371213
- Molecule type: Protein
- Molecular weight: 1075.33
- Heavy atoms: 75
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 15
- TPSA: 381.1
- LogP: -0.95
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcriptional regulator ERG
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3234571
- Molecule type: Small molecule
- Molecular weight: 502.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 101.28
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc(N3CCCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3234574
- Molecule type: Small molecule
- Molecular weight: 501.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.39
- LogP: 2.84
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stimulation of root length of Allium cepa cv. Valenciana (onion) at 0.1 mM or 1 mM after 5 days relative to untreated control
- Assay organism: Allium cepa
- Target name: Allium cepa
- Target type: ORGANISM
- Target organism: Allium cepa

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@]3(O)CO)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2270294
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.18
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## 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=C1[C@@H]2[C@H]3OC(=O)[C@@H](CO)[C@@H]3CCC(=C)[C@@H]2C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2270293
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.04
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Ephrin type-B receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
- Properties:
- ChEMBL ID: CHEMBL3544932
- Preferred name: TAK-901
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 504.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.16
- LogP: 4.62
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## 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 Kd; relation =; value 669; units nM; pChEMBL 6.17; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IDO Enzyme Inhibitory Activity: Firstly, the compound was subject to a 3-fold gradient dilution. 1 μL of each concentration was added to a 96-well plate; 50 μL of the IDO enzyme solution (final concentration 600 ng/100μL) was added: 25 μL of substrate 1 mixture solution was added, 25 μL of substrate 2 mixture solution was added to initiate the reaction. Finally, the plate was read at OD321 nm, 60 min.
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCCS(C)(=O)=NC#N
- Properties:
- ChEMBL ID: CHEMBL5979314
- Molecular weight: 530.38
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 154.86
- LogP: 3.32
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44; comment 1078773

## Query Molecule B
- Canonical SMILES: CCC(C)(C)C(=O)O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCCS(C)(=O)=NC#N
- Properties:
- ChEMBL ID: CHEMBL5763855
- Molecular weight: 544.41
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 154.86
- LogP: 3.72
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta induced PGE2 release by measuring residual activity at 10 uM using PGH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-UV-HPLC analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(C(=O)Nc2nc3cc(-c4cccc(C(N)=O)c4)ccc3s2)o1
- Properties:
- ChEMBL ID: CHEMBL4645976
- Molecule type: Unknown
- Molecular weight: 391.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.22
- LogP: 4.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## 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: NC(=O)c1cccc(-c2ccc3sc(NC(=O)c4c(Cl)cccc4Cl)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4632636
- Molecule type: Unknown
- Molecular weight: 442.33
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.08
- LogP: 5.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U251MG cells assessed as cell growth inhibition measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4068974
- Molecule type: Small molecule
- Molecular weight: 309.28
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 91.17
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22600; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4072698
- Molecule type: Small molecule
- Molecular weight: 325.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.35
- LogP: 5.13
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antichlamydial activity against Chlamydia trachomatis serovar A 454/Bu infected in human HeLa 299 cells assessed as reduction in number of inclusion bodies measured after 44 to 48 hrs by DAPI staining-based HCS assay
- Assay organism: Chlamydia trachomatis
- Target name: Chlamydia trachomatis
- Target type: ORGANISM
- Target organism: Chlamydia trachomatis

## Reference Molecule A
- Canonical SMILES: COc1cccc(C2Oc3cc(OC)ccc3C2c2ccc(F)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4162933
- Molecule type: Small molecule
- Molecular weight: 368.38
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 5.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3ccccc3c2-c2ccnc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4163605
- Molecule type: Small molecule
- Molecular weight: 319.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.26
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human NCI-H460 cells assessed as cell proliferation inhibition at 10 to 100 uM incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5437016
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5426408
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human G4-quadruplex c-kit2 DNA 5'- CGGGCGGGCGCGAGGGAGGGT-3' at 20 uM by UV-Visible absorption spectroscopic analysis
- Assay organism: Homo sapiens
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
- Properties:
- ChEMBL ID: CHEMBL362071
- Preferred name: COPTISINE
- Molecule type: Small molecule
- Molecular weight: 320.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 2.81
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.21
- QED: 0.6

## 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: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
- Properties:
- ChEMBL ID: CHEMBL295124
- Preferred name: BERBERINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 336.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.25
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human LN405 cells assessed as decrease in cell viability at 100 uM after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LN-405
- Target name: LN-405
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCN(c2cc(-c3ccc4ccccc4c3)c3nc(-c4ccc5ccccc5c4)cn3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4245006
- Molecule type: Small molecule
- Molecular weight: 467.62
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.54
- LogP: 8.21
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.26

## 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: CC1CCN(c2cc(-c3cccs3)c3nc(-c4cccs4)cn3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4247611
- Molecule type: Small molecule
- Molecular weight: 379.55
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 20.54
- LogP: 6.03
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 infected in erythrocytes after 48 hrs by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL575569
- Preferred name: CIPROFLOXACIN ETHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 359.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.57
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL361497
- Preferred name: ARTESUNATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 384.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.52
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of antioxidant effect in mouse BV-2 cells assessed as prevention of LPS-induced ROS production preincubated for 1 hr with compound followed by LPS stimulation and measured after 24 hrs by DCFH-DA staining based inverted fluorescence microscopy analysis
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5429305
- Molecular weight: 424.33
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 198.14
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.34

## 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: N#Cc1cc(Br)cc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL5435836
- Molecular weight: 438.25
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 135.65
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human MCF7 cells assessed as accumulation of cells at G1 phase at 10 uM after 24 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6ccc5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1779239
- Molecule type: Small molecule
- Molecular weight: 482.49
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.02
- LogP: 2.98
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.22

## 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=C1NC(=O)c2c1c1c3ccccc3ccc1c1c2c2ccccc2n1[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1779240
- Molecule type: Small molecule
- Molecular weight: 468.47
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.02
- LogP: 2.6
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Eukaryotic initiation factor 4A-I
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL5286598
- Molecular weight: 389.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 6.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54120; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CCCCc1ccc(-c2cccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5274599
- Molecular weight: 426.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 93.33
- LogP: 6.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.13