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: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL2018556
- Molecule type: Small molecule
- Molecular weight: 246.26
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)CCCCc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL2018559
- Molecule type: Small molecule
- Molecular weight: 277.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate assessed as substrate hydrolysis preincubated for 20 mins followed by substrate addition measured after 30 mins by Ellman's assay
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@@H](C(=O)C(C)C)[C@]1(C)C/C=C/C(C)(C)O)C2=O
- Properties:
- ChEMBL ID: CHEMBL3759090
- Molecule type: Small molecule
- Molecular weight: 568.8
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.74
- LogP: 7.06
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9600; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1
- Properties:
- ChEMBL ID: CHEMBL1242633
- Molecule type: Small molecule
- Molecular weight: 479.62
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 54.48
- LogP: 3.49
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18.2; units nM; pChEMBL 7.74

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CC4(CCCC4)CC3=O)(c3ccccc3)O2)CC1
- Properties:
- ChEMBL ID: CHEMBL1242912
- Molecule type: Small molecule
- Molecular weight: 533.67
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 71.55
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against taxol-resistant human A2780 cells after 48 hrs by SRB method
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse WEHI164 cells after 72 hrs by MTT conversion assay
- Assay organism: Mus musculus
- Assay cell type: WEHI-164
- Target name: WEHI-164
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Sc1ncnc2nc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL1425
- Preferred name: MERCAPTOPURINE ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 152.18
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 0.64
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7OC(=O)/C=C/c7ccccc7)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL527074
- Molecule type: Small molecule
- Molecular weight: 1832.94
- Heavy atoms: 128
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 41
- TPSA: 630.82
- LogP: -5.59
- Rotatable bonds: 25
- Ring count: 14
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis based Eadie-Hofstee plot analysis
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cncnc2)c(O)c2c1C[C@@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4448210
- Molecule type: Unknown
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.31
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.8

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cccc(N)c2)c(O)c2c1C[C@@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4450374
- Molecule type: Unknown
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.55
- LogP: 3.05
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human liver microsomes assessed as GSH adduct formation at 100 uM after 90 mins by HPLC-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL1237054
- Preferred name: PLICAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1085.16
- Heavy atoms: 76
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 24
- TPSA: 358.2
- LogP: -0.25
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.11

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells
- 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=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H]([C@@H](OC(C)=O)[C@@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL468383
- Preferred name: NERVONIN B
- Molecule type: Small molecule
- Molecular weight: 492.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.43
- LogP: 1.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1530; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL486058
- Preferred name: WEISIENSIN A
- Molecule type: Small molecule
- Molecular weight: 492.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.43
- LogP: 1.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium levels by fluorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCCCC2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1095331
- Molecule type: Small molecule
- Molecular weight: 261.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
- Properties:
- ChEMBL ID: CHEMBL391997
- Preferred name: CAPSAZEPINE
- Molecule type: Small molecule
- Molecular weight: 376.91
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 55.73
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated for its inhibition constant against HIV-1 protease (HIV PR)
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=NOCc2ccccc2)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL304342
- Molecule type: Small molecule
- Molecular weight: 611.79
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.53
- LogP: 6.44
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: ON=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL69542
- Molecule type: Small molecule
- Molecular weight: 521.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.53
- LogP: 4.69
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay (PDGFR): Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogenic and Antitumor Activity of a Selective PDGFR Tyrosine Kinase Inhibitor, CP-673,451” Cancer Research 65, 957-966, Feb. 1, 2005.
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3C(=O)C=CC3=O)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL3642843
- Molecule type: Small molecule
- Molecular weight: 490.52
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.18
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.69; units nM; pChEMBL 7.97; comment 225308

## Query Molecule B
- Canonical SMILES: C=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3642838
- Molecule type: Small molecule
- Molecular weight: 464.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.9
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Thromboxane Synthase at 10 µM in the Eurofins-Panlabs enzyme assay (Eurofins_assay_194020)
- Assay organism: Homo sapiens
- Target name: Thromboxane-A synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5410211
- Molecular weight: 426.91
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.34
- LogP: -0.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## 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; relation =; value -8.2; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4802045
- Preferred name: BAY-091
- Molecule type: Unknown
- Molecular weight: 440.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.9
- LogP: 5.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus pneumoniae

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCNC(=N)N)ccc4Cl)c3C#N)C2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3116330
- Molecule type: Small molecule
- Molecular weight: 575.52
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 136.49
- LogP: 4.38
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: Cl.N#Cc1c(NC(=O)c2cc(OCCNC(=N)N)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL3116329
- Molecule type: Small molecule
- Molecular weight: 545.5
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 127.26
- LogP: 4.37
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Small ribosomal subunit protein mS27
- 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 = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 835.13; units nM; pChEMBL 6.08

## 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