jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in athymic nude mouse xenografted with human MCF7 cells assessed as change in body weight at 5 mg/kg, iv administered once a week for three doses administered for 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1Nc2c(C(F)(F)F)cccc2[C@]1(c1ccc(O)cc1)C1CCC(F)(F)CC1
- Properties:
- ChEMBL ID: CHEMBL5198644
- Molecular weight: 411.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.47
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

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

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

## Query Molecule B
- Canonical SMILES: O=C1Nc2c(C(F)(F)F)cccc2C1(c1ccc(O)cc1)c1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5169712
- Molecular weight: 453.34
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 5.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at NQO1 in human A549 cells assessed as induction of enzyme-catalyzed ROS production at 10 uM after 1 to 3 hrs by DCFH-DA-based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: NAD(P)H dehydrogenase [quinone] 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL15192
- Preferred name: LAPACHONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.75
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## 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: Cc1cc2c(cc1C)-c1oc(CNc3ccc(CN4CCOCC4)cc3)c(C)c1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4171658
- Molecule type: Small molecule
- Molecular weight: 444.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.78
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human AZ-AHR cells assessed as cell growth inhibition incubate for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: AZ-AHR
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1603409
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL87333
- Preferred name: CIS-RESVERATROL
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human serum containing 26% intestine alkaline phosphatase using p-nitrophenyl phosphate as substrate at 8.7 x 10'-5 M up to 35 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Intestinal-type alkaline phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc([C@@H]2CN3CC[Se]C3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3245819
- Molecule type: Small molecule
- Molecular weight: 287.65
- Heavy atoms: 15
- Hydrogen bond acceptors: 2
- TPSA: 15.6
- LogP: 1.96
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## 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: Cl.c1ccc([C@@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1256295
- Molecule type: Small molecule
- Molecular weight: 240.76
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LoVo cells assessed as reduction in cell viability measured after 4 days by crystal violet staining based assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4647810
- Preferred name: ELIMUSERTIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 375.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.75
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4640028
- Molecule type: Unknown
- Molecular weight: 435.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.07
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1cc(C(=O)Nc2ccc(Br)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL1362340
- Molecule type: Small molecule
- Molecular weight: 323.19
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.13
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.93

## 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 112902; units nM; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1571896
- Molecule type: Small molecule
- Molecular weight: 467.55
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.43
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest at G2 phase in human HeLa cells at 2 uM treated 8 hr and measured 12 hr post-synchrony release using Propidium iodide staining by FACS analysis in presence of p38 MAPK inhibitor SB203580
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2N)c1
- Properties:
- ChEMBL ID: CHEMBL1956069
- Molecule type: Small molecule
- Molecular weight: 451.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 83.72
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## 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: CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1956070
- Molecule type: Small molecule
- Molecular weight: 451.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 92.95
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LoVo cells
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(-c3ccccc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1090115
- Molecule type: Small molecule
- Molecular weight: 399.4
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.78
- LogP: 4.87
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL1093448
- Molecule type: Small molecule
- Molecular weight: 477.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.4
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo modulation of gamma secretase in po dosed APP-Swedish transgenic mouse assessed as reduction in total Abeta42 production level in brain administered as single dose by ELISA or AlphaLISA assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nsc(N2CC3CCC(C2)C3Nc2nc3c(-c4ccc(F)c(F)c4F)cccn3n2)n1
- Properties:
- ChEMBL ID: CHEMBL4649825
- Molecule type: Unknown
- Molecular weight: 471.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.24
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.45

## 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: Cc1nsc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
- Properties:
- ChEMBL ID: CHEMBL4640098
- Molecule type: Unknown
- Molecular weight: 481.45
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.24
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: BHK-21
- Target type: CELL-LINE
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)N1CCN(Cn2nc(-c3ccc([N+](=O)[O-])cc3)oc2=S)CC1
- Properties:
- ChEMBL ID: CHEMBL4589031
- Molecule type: Unknown
- Molecular weight: 447.56
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 97.65
- LogP: 4.24
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83400; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H](C(=O)OC(C)(C)C)N1C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]1SSc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL287496
- Molecule type: Small molecule
- Molecular weight: 534.73
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 85.8
- LogP: 5.76
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human adenosine A2A receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2cccc(Cl)c2)cn2c(=O)n(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL5181385
- Molecular weight: 337.77
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.21
- LogP: 2.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: OC[C@@H]1CCCN1c1ncnc2sc(Nc3cccc(Br)c3)nc12
- Properties:
- ChEMBL ID: CHEMBL3827171
- Molecule type: Small molecule
- Molecular weight: 406.31
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 74.17
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NCCCCN=[N+]=[N-])Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3786566
- Molecule type: Small molecule
- Molecular weight: 632.97
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 195.94
- LogP: 4.82
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35390; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CNP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3787087
- Molecule type: Small molecule
- Molecular weight: 449.76
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.88
- LogP: 1.4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of Clostridium botulinum BoNT/A LC using SNAPtide as substrate after 10 mins by FRET assay
- Assay organism: Clostridium botulinum
- Target name: Botulinum neurotoxin type A
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3580835
- Molecule type: Small molecule
- Molecular weight: 344.39
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.96
- LogP: 0.66
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20750; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3580839
- Molecule type: Small molecule
- Molecular weight: 396.9
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 3.21
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of human dopamine D2S receptor expressed in CHO cell membranes assessed as stimulation of [3H]-NPA binding at 1 to 10 uM after 60 mins by beta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL2436131
- Molecule type: Protein
- Molecular weight: 431.89
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 194.05
- LogP: 0.81
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.2

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

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

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-])C(=O)NCC(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL2436133
- Molecule type: Protein
- Molecular weight: 417.86
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 205.05
- LogP: 0.72
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](OC(=O)CC(C)C)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
- Properties:
- ChEMBL ID: CHEMBL2043337
- Molecule type: Small molecule
- Molecular weight: 801.28
- Heavy atoms: 55
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 16
- TPSA: 216.86
- LogP: 2.89
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19100; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.55