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 COX2 (unknown origin) fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## 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=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](NC(C)=O)O2
- Properties:
- ChEMBL ID: CHEMBL5417201
- Molecular weight: 384.39
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.12
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL573269
- Molecule type: Small molecule
- Molecular weight: 426.41
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.42
- LogP: -0.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5310; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccn4)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL575027
- Molecule type: Small molecule
- Molecular weight: 409.41
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 147.31
- LogP: -0.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus H3N2 A/Hong Kong/68 infected in MDCK cells assessed as inhibition of virus-induced cytopathic effect after 48 hrs
- Assay organism: Influenza A virus H3N2
- Assay cell type: MDCK
- Target name: Influenza A virus H3N2
- Target type: ORGANISM
- Target organism: Influenza A virus H3N2

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4281234
- Molecule type: Small molecule
- Molecular weight: 913.11
- Heavy atoms: 64
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 274.75
- LogP: 1.2
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest at S phase in human MCF7 cells at 4 uM by Annexin-V-FLUOS staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL477772
- Preferred name: PAZOPANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 437.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.03
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## 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: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PKC at 3 uM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
- Properties:
- ChEMBL ID: CHEMBL1082829
- Molecule type: Small molecule
- Molecular weight: 468.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.08
- LogP: 5.58
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## 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: CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
- Properties:
- ChEMBL ID: CHEMBL1084337
- Molecule type: Small molecule
- Molecular weight: 468.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.08
- LogP: 5.43
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
- Assay organism: Rattus norvegicus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL447871
- Molecule type: Small molecule
- Molecular weight: 599.73
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 176.64
- LogP: 1.88
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 439; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL446990
- Molecule type: Small molecule
- Molecular weight: 624.74
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 192.43
- LogP: 1.97
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
- Assay organism: Homo sapiens
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1CCBr
- Properties:
- ChEMBL ID: CHEMBL4160421
- Molecule type: Small molecule
- Molecular weight: 468.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.93
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.11; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2C(=O)/C(=N\C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4174072
- Molecule type: Small molecule
- Molecular weight: 481.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.16
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulated Fcepsilon receptor 1-mediated 5-HT release
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(C(=O)O)cc31)cn2C
- Properties:
- ChEMBL ID: CHEMBL104813
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.56
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL318079
- Molecule type: Small molecule
- Molecular weight: 361.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.36
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuronal acetylcholine receptor; alpha3/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL134752
- Preferred name: DIMETHYLPHENYLPIPERAZINIUM
- Molecule type: Small molecule
- Molecular weight: 191.3
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 1.58
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.5
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 56000; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: N[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL4582201
- Molecule type: Unknown
- Molecular weight: 222.72
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His-tagged cytoplasmic EPHA3 expressed in baculovirus expression system by LanthaScreen assay
- Assay organism: Homo sapiens
- Target name: Ephrin type-A receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
- Properties:
- ChEMBL ID: CHEMBL4569508
- Molecule type: Unknown
- Molecular weight: 529.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.76
- LogP: 5.28
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4568087
- Molecule type: Unknown
- Molecular weight: 421.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.13
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
- Assay organism: Sus scrofa
- Target name: Casein kinase I isoform alpha
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(-c3ccccn3)nccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2153264
- Molecule type: Small molecule
- Molecular weight: 211.23
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.48
- LogP: 1.6
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Nc1nc2ccnc(-c3cc(Br)c(Br)[nH]3)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL230806
- Preferred name: AGELADINE A
- Molecule type: Small molecule
- Molecular weight: 357.01
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.38
- LogP: 3.06
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human K562 cells under normoxic condition assessed as decrease in PARP level at 10 uM for 48 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(COCNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1689495
- Molecule type: Small molecule
- Molecular weight: 328.33
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.26
- LogP: 1.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## 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: CCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL1689485
- Molecule type: Small molecule
- Molecular weight: 236.23
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.03
- LogP: -0.09
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ZAK in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Mitogen-activated protein kinase kinase kinase 20
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4443828
- Molecule type: Unknown
- Molecular weight: 616.66
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.23
- LogP: 5.27
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1180; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4462318
- Molecule type: Unknown
- Molecular weight: 616.66
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.23
- LogP: 5.27
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant squalene synthase
- Assay organism: Homo sapiens
- Target name: Squalene synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL258503
- Molecule type: Small molecule
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.82
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(C2=CN3CCC2CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL259665
- Molecule type: Small molecule
- Molecular weight: 257.33
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## 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 = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL153
- Preferred name: TROLOX
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 2.49
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 4.64