jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human topoisomerase 2beta-mediated relaxation of supercoiled pSG483 DNA at 12.5 to 200 uM after 30 mins by ethidium bromide staining based agarose gel electrophoresis method
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)c3c(oc4cc(O)c(O)cc4c3=O)[C@]1(CC=C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL4533587
- Molecule type: Unknown
- Molecular weight: 600.8
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 9.04
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

## 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@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)c1c2oc2cc(O)c(O)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4589598
- Molecule type: Unknown
- Molecular weight: 600.8
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: 9.04
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cytosolic human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped-flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(N(/C=C/C(=O)C(F)(F)F)CC(=O)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3235169
- Molecule type: Small molecule
- Molecular weight: 430.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.54
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 419; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human peroxidase proliferator activated receptor gamma (hPPARgamma)
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL24458
- Molecule type: Small molecule
- Molecular weight: 438.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.5
- LogP: 3.54
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 463; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: X-ray repair cross-complementing protein 6
- 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 = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 56.66; units nM; pChEMBL 7.25

## 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: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P-gp-mediated doxorubicin efflux in human K562/4 cells assessed as increase in intracellular doxorubicin accumulation at 1 to 10 uM pretreated with compound for 30 mins followed by incubation with doxorubicin for 2 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: K562/4
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)n(-c3ccc(C(=O)N4CCCC4)cc3)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4784954
- Molecule type: Unknown
- Molecular weight: 565.67
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.05
- LogP: 6.48
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## 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: CCNC(=O)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4796816
- Molecule type: Unknown
- Molecular weight: 539.63
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.84
- LogP: 6
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3-beta
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(Nc2ncc3nnn(C45CC6CC(CC(O)(C6)C4)C5)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL257575
- Molecule type: Small molecule
- Molecular weight: 406.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.05
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: COc1nn(-c2ccccc2)c2nc(Nc3ccc(C(=O)O)cc3)ncc12
- Properties:
- ChEMBL ID: CHEMBL253533
- Molecule type: Small molecule
- Molecular weight: 361.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells measured after 9 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL2140173
- Molecule type: Small molecule
- Molecular weight: 547.68
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.25
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: OCCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2094953
- Molecule type: Small molecule
- Molecular weight: 376.28
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 4.81
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL5196096
- Molecular weight: 560.54
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 6.8
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25780; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: O=C(CNc1ccccc1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL5204549
- Molecular weight: 546.51
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 6.49
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL566050
- Molecule type: Small molecule
- Molecular weight: 302.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CCCCCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL565382
- Molecule type: Small molecule
- Molecular weight: 295.85
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against HPV-transformed human CaSki cells after 7 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: Ca-Ski
- Target name: Ca-Ski
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL223160
- Molecule type: Small molecule
- Molecular weight: 328.27
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 0.13
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1410; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2CCOCP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL223737
- Preferred name: GS-438
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 289.19
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 156.35
- LogP: -1.15
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition electrically stimulated guinea pig ileum segment contraction.
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCC(C)Nc1nc(O)c2cc(I)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL87681
- Molecule type: Small molecule
- Molecular weight: 343.17
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23600; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CC(C)Nc1nc(O)c2cc(Cl)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL85853
- Molecule type: Small molecule
- Molecular weight: 237.69
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
- Assay organism: Homo sapiens
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1784483
- Molecule type: Small molecule
- Molecular weight: 562.76
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.6
- LogP: 6.79
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.78; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1784478
- Molecule type: Small molecule
- Molecular weight: 550.72
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 6.92
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Neutral cholesterol ester hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL3658400
- Molecule type: Small molecule
- Molecular weight: 489.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.68
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(c3ncccn3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5274306
- Molecular weight: 456.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.5
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effective dose for reversal of trifluoperazine-induced catalepsy in rats; I=Inactive (ED50 mg/Kg)
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL42
- Preferred name: CLOZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## 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: CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL479
- Preferred name: THIORIDAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 370.59
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 6.48
- LogP: 5.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at CB1 receptor in rat cerebellar membranes assessed as HU210-evoked response up to 10 uM incubated for 10 mins prior to testing by [35S]GTPgammaS binding assay
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebellum
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1nn([C@@H](C)c2ccc(CC(C)C)cc2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL3087192
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 2.65
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## 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: COc1nn([C@@H](C)c2ccc(-c3ccccc3)cc2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL3087168
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0