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: Inhibition of fluorescein-labeled Bid BH3 peptide (79 to 99 residues) binding to His-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 3 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL3265297
- Molecule type: Small molecule
- Molecular weight: 500
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 5.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL3265298
- Molecule type: Small molecule
- Molecular weight: 501.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.7
- LogP: 5.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of end products excretion levels in Trypanosoma cruzi Y epimastigotes after 2 days by [1H]NMR method
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC1(C)[N+]([O-])=c2ccc(/C=C/c3ccccc3)cc2=[N+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL207045
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 52.14
- LogP: 1.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.48

## 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: Cc1ccc2c(c1)=[N+]([O-])C1(CCCC1)[N+]=2[O-]
- Properties:
- ChEMBL ID: CHEMBL570945
- Molecule type: Small molecule
- Molecular weight: 218.26
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 52.14
- LogP: 0.26
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC6 in human HeLa cells assessed as increase in intracellular acetyl-tubulin levels at 1 uM after 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## 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: Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cc2nn1C
- Properties:
- ChEMBL ID: CHEMBL4213341
- Molecule type: Small molecule
- Molecular weight: 478.56
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.99
- LogP: 5.02
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KLM-1 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: KLM-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant placental aromatase
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3350384
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1093458
- Preferred name: ENDOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 373.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Insurmountable antagonist activity at human OX1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition measured every 1.52 secs over 60 secs by calcium 5 dye-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: RD-HGA16
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC2c3ccc(NCCCC(=O)OC(C)(C)C)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3601793
- Molecule type: Small molecule
- Molecular weight: 587.76
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.13
- LogP: 5.7
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.2

## 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: COc1ccc(CCNc2ccc3c(c2)CCN(CC(=O)NCc2ccccc2)C3Cc2ccc(OC)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3600707
- Molecule type: Small molecule
- Molecular weight: 609.77
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 81.29
- LogP: 5.83
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccc(OCCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1081073
- Molecule type: Small molecule
- Molecular weight: 362.52
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 41.57
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.01; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL459350
- Molecule type: Small molecule
- Molecular weight: 494.72
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 6.99
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 9.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Drug uptake in human HeLa cells assessed as drug penetration incubated for 4 hrs by CA-TAMRA based CAPA assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C(=O)N[C@H](CCC(=O)O)C(=O)O)CCC/C=C\CCC[C@](C)(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CCC(=O)NCCOCCOCCCCCCCl)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5428555
- Molecular weight: 1816.47
- Heavy atoms: 128
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 23
- TPSA: 652.53
- LogP: -0.81
- Rotatable bonds: 50
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 77900; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: NCCCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)CCCCn2cc(nn2)C[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5417647
- Molecular weight: 1509.6
- Heavy atoms: 108
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 22
- TPSA: 632.6
- LogP: -5.36
- Rotatable bonds: 34
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human p70S6K at 0.5 uM by KinomeScan assay
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
- Properties:
- ChEMBL ID: CHEMBL5406146
- Molecular weight: 545.84
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.18
- LogP: 4.34
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## 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: Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4595425
- Molecule type: Unknown
- Molecular weight: 414.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at Adenosine A2 receptor from rat striatal membranes by N-[3H] ethyladenosin-5'- uronamide displacement.
- Target name: Adenosine A2 receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN1C(=O)N2CC(CC)N=C2c2[nH]c(C34CC5CC(CC3C5)C4)nc21
- Properties:
- ChEMBL ID: CHEMBL312352
- Molecule type: Small molecule
- Molecular weight: 367.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.59
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.88

## 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 Ki; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21
- Properties:
- ChEMBL ID: CHEMBL313780
- Molecule type: Small molecule
- Molecular weight: 316.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of class 1 HDAC in human Cal27CisR cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin IC50 at 0.5 uM preincubated for 48 hrs followed by cisplatin addition and measured after 72 hrs by MTT assay (Rvb = 63.2 uM)
- Assay organism: Homo sapiens
- Target name: Class 1 histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4474656
- Molecule type: Unknown
- Molecular weight: 535.65
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.77
- LogP: 4.55
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8420; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Induction in cell cycle arrest in human HCT116 cells assessed as inhibition in cyclin B1 protein expression level at 3 uM incubated for 24 hrs by Western blot 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: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1164920
- Preferred name: ORIDONIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 364.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 0.38
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.46

## 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: C=C1C(=O)[C@]23[C@H](OC(=O)c4cc5ccc(OC)cc5[nH]4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4517910
- Molecule type: Unknown
- Molecular weight: 537.61
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 138.31
- LogP: 2.73
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Estrogenic activity in Sprague-Dawley rat at 10 mg/kg/day, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc([N+](=O)[O-])cc1)COc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3249568
- Molecule type: Small molecule
- Molecular weight: 332.27
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 121.81
- LogP: 2.53
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.54

## 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: O=C(COc1ccc2c(c1)CCC2)COc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL3249564
- Molecule type: Small molecule
- Molecular weight: 322.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of soybean arachidonate 15-lipoxygenase
- Assay organism: Glycine max
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(C=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1916443
- Molecule type: Small molecule
- Molecular weight: 322.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 45.27
- LogP: 4.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1916437
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.43
- LogP: 6.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition at 100 uM after 24 hrs by turbidimetric analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3417150
- Molecule type: Small molecule
- Molecular weight: 623.83
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 130.13
- LogP: 6.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.15

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3417151
- Molecule type: Small molecule
- Molecular weight: 623.83
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 130.13
- LogP: 6.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1