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 Neisseria gonorrhoeae after 17 hrs by serial two fold dilution method
- Assay organism: Neisseria gonorrhoeae
- Target name: Neisseria gonorrhoeae
- Target type: ORGANISM
- Target organism: Neisseria gonorrhoeae

## Reference Molecule A
- Canonical SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cccc3)[C@H]2SC1
- Properties:
- ChEMBL ID: CHEMBL3248691
- Molecule type: Small molecule
- Molecular weight: 435.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.24
- LogP: -0.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## 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: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
- Properties:
- ChEMBL ID: CHEMBL1435
- Preferred name: CEFAZOLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 156.09
- LogP: -0.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.41

## 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: Inhibition of fatty acid synthase (unknown origin) by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Fatty acid synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)N=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3617741
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.77
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47.86; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: Cn1ncc2cc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3617744
- Molecule type: Small molecule
- Molecular weight: 487.58
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.8
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PfENR enzymatic activity
- Assay organism: Plasmodium falciparum
- Target name: Enoyl-acyl-carrier protein reductase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: NC(=O)Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL198782
- Molecule type: Small molecule
- Molecular weight: 313.14
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.58
- LogP: 3.98
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL849
- Preferred name: TRICLOSAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 289.54
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(N2CCOCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
- Properties:
- ChEMBL ID: CHEMBL2385579
- Molecule type: Small molecule
- Molecular weight: 346.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.34
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## 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 53.4; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL502351
- Molecule type: Small molecule
- Molecular weight: 352.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 4.62
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2D6 in human liver microsomes at 10 uM using dextromethorphan as substrate by LC-MS/MS analysis in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3787323
- Molecule type: Small molecule
- Molecular weight: 440.67
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 6.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## 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: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)OCCO3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3787627
- Molecule type: Small molecule
- Molecular weight: 408.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Log EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist effect in the electrically stimulated mouse vas deferens. (CL95%); Inactive at 10 uM
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL405497
- Molecule type: Protein
- Molecular weight: 1364.62
- Heavy atoms: 97
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 19
- TPSA: 601.72
- LogP: -7.47
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Log EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2370463
- Molecule type: Protein
- Molecular weight: 1471.74
- Heavy atoms: 105
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 20
- TPSA: 639.61
- LogP: -7.61
- Rotatable bonds: 49
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant COX2 assessed as reduction in PGE2 formation at 20 uM pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2CC(=O)c3c(cc4c(c3O)C=CC(C)(CCC=C(C)C)O4)O2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4278258
- Molecule type: Small molecule
- Molecular weight: 436.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 5.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## 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: CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2
- Properties:
- ChEMBL ID: CHEMBL223256
- Preferred name: NYMPHAEOL A
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA in Brittone-Robinson buffer at 50 uM by UV-vis spectroscopy in presence of denatured DNA
- Assay organism: Bos taurus
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
- Properties:
- ChEMBL ID: CHEMBL53418
- Preferred name: DANTHRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 240.21
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 1.87
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

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

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

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL17594
- Preferred name: QUINIZARIN
- Molecule type: Small molecule
- Molecular weight: 240.21
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 1.87
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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: Anticonvulsant activity in mouse
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL438956
- Preferred name: SOLASONINE
- Molecule type: Small molecule
- Molecular weight: 884.07
- Heavy atoms: 62
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 17
- TPSA: 258.71
- LogP: -0.21
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.14

## 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@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL443114
- Preferred name: SOLAMARGINE
- Molecule type: Small molecule
- Molecular weight: 868.07
- Heavy atoms: 61
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 238.48
- LogP: 0.81
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Prodrug activation in human DU145 cells assessed as formation of O6-benzylguanine under normoxic condition at 20 uM after 3 hrs by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(OC(=O)Nc1nc(OCc2ccccc2)c2nc[nH]c2n1)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1949892
- Molecule type: Small molecule
- Molecular weight: 434.41
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 145.16
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## 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 Drug metabolism; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(OC(=O)Nc1nc(OCc2ccccc2)c2nc[nH]c2n1)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1949893
- Molecule type: Small molecule
- Molecular weight: 448.44
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 145.16
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: Solute carrier organic anion transporter family member 2B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL548
- Preferred name: DINOPROSTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 352.47
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 3.25
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.37

## 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 Drug uptake; comment Active
- type Drug uptake; comment Active
- type Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: Nc1ccc(O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL704
- Preferred name: MESALAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FRET Assay: Methods: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (SEQ ID NO:1: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards the p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1x Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20.
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@H](Cn2c(N3CCO[C@H]4CC(F)(F)C[C@@H]43)nc3cc(-c4nc(=O)o[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
- Properties:
- ChEMBL ID: CHEMBL3979791
- Molecule type: Small molecule
- Molecular weight: 586.04
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.96
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7; comment 268764
- type IC50; relation =; value 130; units nM; pChEMBL 6.89; comment 268765

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCCCN1c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL3649830
- Molecule type: Small molecule
- Molecular weight: 522.05
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.73
- LogP: 5.7
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human CEM cells assessed as growth inhibition at 10 to 250 uM after 48 to 72 hrs by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)cc1)c1cc(F)c(OCc2nnc(COc3c(F)cc(C(=O)c4ccc(F)cc4)cc3Cl)o2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2375361
- Molecule type: Small molecule
- Molecular weight: 631.37
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.52
- LogP: 7.55
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.12

## 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: Cc1ccc(C(=O)c2cc(F)c(OCc3nnc(COc4c(F)cc(C(=O)c5ccc(Cl)cc5)cc4Cl)o3)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2375577
- Molecule type: Small molecule
- Molecular weight: 643.86
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.52
- LogP: 8.24
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HL60 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1
- Properties:
- ChEMBL ID: CHEMBL4210842
- Molecule type: Small molecule
- Molecular weight: 432.43
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 139.59
- LogP: 1.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.59

## 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: Cc1cc(O)cc(O)c1C(=O)O[C@H]1C2=COC(/C=C/CO)=CC2=CC(=O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL4207941
- Molecule type: Small molecule
- Molecular weight: 400.38
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 1.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0