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: Cytotoxicity against HLF assessed as cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HLF
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3827424
- Molecule type: Protein
- Molecular weight: 2110.69
- Heavy atoms: 149
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 25
- TPSA: 934.79
- LogP: -6.27
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3827867
- Molecule type: Protein
- Molecular weight: 2110.69
- Heavy atoms: 149
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 25
- TPSA: 934.79
- LogP: -6.27
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: KLE
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL567
- Preferred name: PERPHENAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 403.98
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 29.95
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## 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: COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4858481
- Molecule type: Unknown
- Molecular weight: 469.67
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 18.95
- LogP: 5.44
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4244992
- Molecule type: Small molecule
- Molecular weight: 531.47
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 84.22
- LogP: 4.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 980; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)c(F)c1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4238830
- Molecule type: Small molecule
- Molecular weight: 580.43
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.18
- LogP: 6.42
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of OAT3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Organic anion transporter 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1cncc(C(F)(F)F)c1)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3929544
- Molecule type: Small molecule
- Molecular weight: 370.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 3.92
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccc(C(F)(F)F)nc1)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3924161
- Molecule type: Small molecule
- Molecular weight: 370.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 3.92
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3597942
- Molecule type: Small molecule
- Molecular weight: 388.88
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.46
- LogP: -0.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 57200; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3597949
- Molecule type: Small molecule
- Molecular weight: 370.82
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.76
- LogP: -1.94
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/cyclin A (unknown origin) by radiometric filter binding assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2/cyclin A
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL456163
- Molecule type: Small molecule
- Molecular weight: 262.24
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 1.76
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL518383
- Molecule type: Small molecule
- Molecular weight: 360.3
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SYK (unknown origin) by Ambit kinase assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL3265032
- Preferred name: ENTOSPLETINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.37
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CC(C)N1C[C@H]2C[C@@H]1CN2c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5174884
- Molecular weight: 464.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Blatta orientalis
- Target type: ORGANISM
- Target organism: Blatta orientalis

## Reference Molecule A
- Canonical SMILES: CCOC(=C(Br)Br)c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2271608
- Molecule type: Small molecule
- Molecular weight: 374.89
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 5.45
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## 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: CCOC(=CBr)c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2271607
- Molecule type: Small molecule
- Molecular weight: 295.99
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 4.72
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration that produces 50% of the maximal response to compound in rat thoracic aorta strips in the presence of PBZ and CIR
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: S=C=Nc1ccc(OCC2=NCCN2)cc1
- Properties:
- ChEMBL ID: CHEMBL54959
- Molecule type: Small molecule
- Molecular weight: 233.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.98
- LogP: 1.8
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 16400; units nM; pChEMBL 4.79
- type EC50; relation =; value 16100; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: S=C=Nc1ccc(CCC2=NCCN2)cc1
- Properties:
- ChEMBL ID: CHEMBL56999
- Molecule type: Small molecule
- Molecular weight: 231.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.75
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human STK10 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 32.12; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Z-029 corresponding to rat gut metagenome with ENA study accession number: PRJEB37062 and ENA sample accession number: ERS12561828 for biotransformation under anaerobic condition. The drug concentrations were measured over 9 timepoints collected between 0 and 24 hours of incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: rat gut metagenome
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1206
- Preferred name: ETHOPROPAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.48
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.77

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment No Biotransformation Occurred For Drug Ethopropazine, Within Community, Z-029.

## Query Molecule B
- Canonical SMILES: COc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL416
- Preferred name: METHOXSALEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 216.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in intrinsic cellular ATP consumption in human Mahlavu cells at IC50 after 24 hrs by bioluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Mahlavu
- Target name: Mahlavu
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2cnc3c(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3355813
- Molecule type: Small molecule
- Molecular weight: 502.52
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.22
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## 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: FC(F)(F)c1ccc(N2CCN(c3ncnc4[nH]cnc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3355391
- Molecule type: Small molecule
- Molecular weight: 348.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.94
- LogP: 2.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(/N=N\c2ccc(Cl)cc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4784654
- Molecule type: Unknown
- Molecular weight: 483.96
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.12
- LogP: 7.09
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(Cc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL4751747
- Molecule type: Unknown
- Molecular weight: 379.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.89
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1705658
- Molecule type: Small molecule
- Molecular weight: 378.53
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.6
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- 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 IC50; relation >; value 32000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1708421
- Molecule type: Small molecule
- Molecular weight: 417.32
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.74
- LogP: 5.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H522 cells assessed as inhibition of cell growth incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H522
- Target name: NCI-H522
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5282995
- Molecular weight: 484.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: 0.05
- 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: 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: Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL5275584
- Molecular weight: 470.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: -0.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0