jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation of recombinant rat GluN1/GluN2B expressed in Xenopus laevis oocytes assessed as potentiation of glycine/glutamate-induced current by two-electrode voltage-clamp method
- Assay organism: Rattus norvegicus
- Target name: Glutamate NMDA receptor; Grin1/Grin2b
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(C2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3237250
- Molecule type: Small molecule
- Molecular weight: 496.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.93
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 56000; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3237304
- Molecule type: Small molecule
- Molecular weight: 492.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.8
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p-gp overexpressed in human SKOV3/M6-6 isogenic cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3c2CC(C)C3)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1824506
- Molecule type: Small molecule
- Molecular weight: 319.84
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44.4; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VCAM1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Vascular cell adhesion protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)S(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
- Properties:
- ChEMBL ID: CHEMBL4166036
- Molecule type: Small molecule
- Molecular weight: 420.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.46
- LogP: 2.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: O=C(O)CC1C2CCCC1CN(Cc1ccc3c(c1)Nc1nccnc1S3)C2
- Properties:
- ChEMBL ID: CHEMBL4166467
- Molecule type: Small molecule
- Molecular weight: 396.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.35
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viability measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2[nH]c2c([N+](=O)[O-])ccc(NCCCN3CCN(CCCNc4c5ccccc5nc5cccc([N+](=O)[O-])c45)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4780970
- Molecule type: Unknown
- Molecular weight: 660.74
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 162.57
- LogP: 6.12
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Cc1ccc([N+](=O)[O-])c2c(NCCCN3CCN(CCCNC4=C5C(=O)c6ccccc6N6C=NC(C=C4)C56)CC3)c3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL4787164
- Molecule type: Unknown
- Molecular weight: 656.79
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 119.24
- LogP: 5.31
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at ERalpha (unknown origin) harboring N-terminal AF1 domain deleted mutant expressed in human HepG2 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccc(C(=Nc2ccc(Cl)cc2)c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3234619
- Molecule type: Small molecule
- Molecular weight: 323.78
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.82
- LogP: 4.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## 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: Oc1ccc(/N=C(\c2ccc(O)cc2)c2ccc(O)cc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3234637
- Molecule type: Small molecule
- Molecular weight: 321.33
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 93.28
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as potentiation of mitoxantrone-induced decrease in cell viability at 100 nM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4077346
- Molecule type: Small molecule
- Molecular weight: 328.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.93
- LogP: 4.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4072482
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## 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 [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL311730
- Molecule type: Small molecule
- Molecular weight: 281.42
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 2.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- 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 Ki; relation =; value 3884; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCCN1CCC(c2cccc(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL592618
- Molecule type: Small molecule
- Molecular weight: 219.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 90028 assessed as increase in 104 kDa fungal protein at 0.5 time MIC after 1 hr by electrophoresis-based microchip technology
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\CCC(CN3CCCCC3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL482971
- Molecule type: Small molecule
- Molecular weight: 299.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## 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=C1/C(=C/c2ccccc2)CCC1CC1NCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL520833
- Molecule type: Small molecule
- Molecular weight: 317.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MDA-MB-468 cells overexpressing FAS gene after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NC2N=NNN2[C@@H](c2ccc(OCc3ccccc3)cc2)C1C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1808694
- Molecule type: Small molecule
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.68
- LogP: 4.51
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19300; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)NC(S)=N1
- Properties:
- ChEMBL ID: CHEMBL1449330
- Molecule type: Small molecule
- Molecular weight: 403.31
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 66.38
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IL-8 release in non-glycosylated IL-17A/TNFalpha-stimulated human HEKa incubated for 72 hrs under serum free medium by AlphaLISA
- Assay organism: Homo sapiens
- Assay cell type: HEKa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2ccnn2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5172287
- Molecular weight: 476.97
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.7
- LogP: 4.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CCC1)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL5182382
- Molecular weight: 488.64
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.7
- LogP: 4.86
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Target name: Scavenger receptor class B member 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1718478
- Molecule type: Small molecule
- Molecular weight: 388.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.19
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.86

## 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 AC50; relation =; value 135566; units nM; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)[nH]n2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1376040
- Molecule type: Small molecule
- Molecular weight: 462.53
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.25
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamnesic activity against Entamoeba histolytica HM-1:IMSS by microdilution method
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: CC1(c2cccs2)ON=C(c2ccc3c(c2)OCO3)O1
- Properties:
- ChEMBL ID: CHEMBL1828932
- Molecule type: Small molecule
- Molecular weight: 289.31
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 49.28
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2680; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/C1=NOC(c2ccc3c(c2)OCO3)O1
- Properties:
- ChEMBL ID: CHEMBL1828927
- Molecule type: Small molecule
- Molecular weight: 315.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.28
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CD73 in mouse CD8-positive T cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay
- Assay organism: Mus musculus
- Assay cell type: CD8-positive T cell
- Target name: 5'-nucleotidase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4743437
- Molecule type: Unknown
- Molecular weight: 563.83
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 209.38
- LogP: 1.61
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.16; units nM; pChEMBL 9.8

## Query Molecule B
- Canonical SMILES: C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4761506
- Molecule type: Unknown
- Molecular weight: 580.83
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 196.49
- LogP: 2.35
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cncnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2377532
- Molecule type: Small molecule
- Molecular weight: 509.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.41
- LogP: 5.35
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3095; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL2377523
- Molecule type: Small molecule
- Molecular weight: 525.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 6.7
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic antibacterial activity against Escherichia coli expressing CphA in presence of meropenem by checkerboard sensitivity assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1/N=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5436916
- Molecular weight: 453.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.31
- LogP: 7.2
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.28

## 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#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1/N=C/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5416429
- Molecular weight: 443.58
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.08
- LogP: 7.55
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1