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: Antiproliferative activity against human A549 cells after 48 hrs 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: COc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3cccc4ccccc34)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4643182
- Molecule type: Unknown
- Molecular weight: 491.59
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.37
- LogP: 5.68
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24690; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(N2N=C(c3ccccc3)CC2c2cccc3ccccc23)cc1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4637789
- Molecule type: Unknown
- Molecular weight: 461.57
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.14
- LogP: 5.67
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(O)c(COCc2cc(O)cc(Cl)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL257555
- Molecule type: Small molecule
- Molecular weight: 296.71
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.15
- LogP: 2.88
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: COCc1cc(O)cc(Cl)c1O
- Properties:
- ChEMBL ID: CHEMBL255444
- Molecule type: Small molecule
- Molecular weight: 188.61
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Staphylococcus haemolyticus
- Target type: ORGANISM
- Target organism: Staphylococcus haemolyticus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(=O)c3cc4c(=O)c(OC)cc(=O)c4c(O)c3c(=O)c2c2c1C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL4240005
- Molecule type: Small molecule
- Molecular weight: 420.33
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 133.27
- LogP: 0.86
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

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

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

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(/C=N/N=C(\N)c2ccncc2)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL377496
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.86
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
- Assay organism: Homo sapiens
- Target name: Caspase-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
- Properties:
- ChEMBL ID: CHEMBL180623
- Molecule type: Small molecule
- Molecular weight: 566.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 169.31
- LogP: 3.35
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)C)nc(NCc2nonc2C)c1=O
- Properties:
- ChEMBL ID: CHEMBL180646
- Molecule type: Small molecule
- Molecular weight: 590.73
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 184.58
- LogP: 2.21
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: LCC-6
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)C4=CCCCC4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL502400
- Molecule type: Small molecule
- Molecular weight: 849.97
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.91
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.14

## 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(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)[C@H]4OCC/C=C/c5ccccc5C(=O)N[C@@H](c5ccccc5)[C@@H](O)C(=O)O[C@@H]4C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL564755
- Molecule type: Small molecule
- Molecular weight: 921.99
- Heavy atoms: 67
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.52
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant Top1 (unknown origin) assessed as Top 1 mediated DNA cleavage using 3'-[32P]-labeled 117 bp DNA as substrate at 0.1 to 100 uM after 20 mins by PAGE analysis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNCCCn1c2c(c3ccc(Cl)cc3c1=O)C(=O)c1cc(OC)cnc1-2
- Properties:
- ChEMBL ID: CHEMBL4079315
- Molecule type: Small molecule
- Molecular weight: 397.86
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.22
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## 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: O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCn1ccnc1
- Properties:
- ChEMBL ID: CHEMBL381804
- Molecule type: Small molecule
- Molecular weight: 400.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 100.03
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug activation in human intestine microsomes assessed as CES2-mediated hydrolysis of compound at 50 mM after 90 mins by HPLC analysis
- Assay organism: Homo sapiens
- Assay tissue: Intestine
- Target name: Cocaine esterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
- Properties:
- ChEMBL ID: CHEMBL3753991
- Molecule type: Small molecule
- Molecular weight: 670.87
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.79
- LogP: 9.13
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
- Properties:
- ChEMBL ID: CHEMBL3753218
- Molecule type: Small molecule
- Molecular weight: 614.76
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.79
- LogP: 7.57
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(-c2ccc(C(N)=O)c(O)c2)s/c1=N\C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL183952
- Molecule type: Small molecule
- Molecular weight: 332.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.5
- LogP: 2.19
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL183156
- Molecule type: Small molecule
- Molecular weight: 345.81
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.48
- LogP: 3.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
- Assay organism: Homo sapiens
- Target name: Extracellular calcium-sensing receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3sccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL3827304
- Molecule type: Small molecule
- Molecular weight: 495.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.02
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.62; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3828187
- Molecule type: Small molecule
- Molecular weight: 504.02
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.25
- LogP: 4.27
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.71
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CAL-54
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL288441
- Preferred name: BOSUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 530.46
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.88
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1657.09; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MKN45 cells assessed as growth inhibition after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3260967
- Molecule type: Small molecule
- Molecular weight: 573.55
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.91
- LogP: 6.12
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39.7; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL460702
- Preferred name: BMS-777607
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 512.9
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.47
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCc2ccc(N3CCNCC3)cc2C1=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL57134
- Molecule type: Small molecule
- Molecular weight: 515.59
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.15
- LogP: -0.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 13; units nM; pChEMBL 7.89
- type Kd; relation =; value 6.7; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL59562
- Molecule type: Small molecule
- Molecular weight: 475.57
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 133.83
- LogP: 1.62
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 9.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity against Gossypium (cotton) assessed as growth inhibition at 7.5 to 60 g.a.i/ha post-emergent application measured after 15 days by greenhouse crop selectivity assay
- Assay organism: Gossypium
- Target name: Gossypium
- Target type: ORGANISM
- Target organism: Gossypium

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(C)N1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
- Properties:
- ChEMBL ID: CHEMBL575004
- Molecule type: Small molecule
- Molecular weight: 430.43
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 2.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(CC)N1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
- Properties:
- ChEMBL ID: CHEMBL2230067
- Molecule type: Small molecule
- Molecular weight: 444.46
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human recombinant KOR expressed in CHO cells assessed as calcium mobilization up to 1 uM by Fluo-4 AM based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL31421
- Molecule type: Protein
- Molecular weight: 645.8
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.95
- LogP: 1.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL333357
- Preferred name: ENDOMORPHIN 2
- Molecule type: Protein
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 1.19
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange
- Assay organism: Mycobacterium tuberculosis
- Target name: Salicyl-AMP ligase / salicyl-S-ArCP synthetase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1.CCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL612049
- Molecule type: Small molecule
- Molecular weight: 732.86
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 245.96
- LogP: 1.87
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.41; units nM; pChEMBL 9.39

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.COC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2)nn1
- Properties:
- ChEMBL ID: CHEMBL608838
- Molecule type: Small molecule
- Molecular weight: 692.71
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 272.26
- LogP: -0.86
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.5