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: Cytotoxicity against human BT-549 cells assessed as cell growth inhibition incubated for 48 hrs by sulforhodamine B reagent assay
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4ccc(OCCCN5C(=O)c6cccc7cccc(c67)C5=O)cc4)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5274027
- Molecular weight: 545.64
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.77
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCCOc1ccc(-c2nc3ccc(N4CCOCC4)cc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5280123
- Molecular weight: 546.63
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.76
- LogP: 5.67
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of VRK2
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase VRK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNc3ncnc4c3nnn4-c3ccccc3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL4568183
- Preferred name: SR-301
- Molecule type: Unknown
- Molecular weight: 673.84
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 164.1
- LogP: 3.82
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.2

## 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 % Control; relation =; value 91; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cc(C#N)cc(S(F)(F)(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3907057
- Preferred name: BAY-826
- Molecule type: Small molecule
- Molecular weight: 558.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 88.01
- LogP: 7.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Fructose-bisphosphate aldolase
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)

## Reference Molecule A
- Canonical SMILES: O=C(COP(=O)(O)O)N(O)CCCCOP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1236228
- Molecule type: Small molecule
- Molecular weight: 323.13
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 174.06
- LogP: -0.8
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.5
- 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; units nM; pChEMBL 8.52
- type Ki; relation =; value 3.25; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1278173
- Molecule type: Small molecule
- Molecular weight: 425.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.6
- LogP: 3.56
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in human SH-SY5Y cells assessed as prevention of NMDA induced cytotoxicity by measuring cell viability at 1 uM preincubated with PB212 for 1hrs followed by compound addition in presence of NMDA and measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL102659
- Molecule type: Small molecule
- Molecular weight: 295.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(CC2CCN(CCCOc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5403125
- Molecular weight: 309.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human BRD4 domain 1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL3787231
- Molecule type: Small molecule
- Molecular weight: 421.52
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.57
- LogP: 3.08
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 Kd; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2OC)[nH]c(C)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL5077168
- Molecule type: Unknown
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.52
- LogP: 2.87
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected in MDCK cells assessed as reduction in virus titer at 10 uM preincubated with virus for 1 hr followed by viral infection measured after 24 hrs by crystal violet staining based plaque assay
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12)c1cccc(B(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4072357
- Molecule type: Small molecule
- Molecular weight: 472.31
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 110.27
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: Nc1ccccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4103589
- Molecule type: Small molecule
- Molecular weight: 324.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.73
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled PGC-1 coactivator recruitment incubated for 30 mins measured by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5076984
- Molecule type: Unknown
- Molecular weight: 642.8
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 127.34
- LogP: 7.39
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125.3; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5086315
- Molecule type: Unknown
- Molecular weight: 742.99
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.22
- LogP: 9.2
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1c[nH]nc1C(=O)Nc1cccnc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4783473
- Molecule type: Unknown
- Molecular weight: 308.3
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.66
- LogP: 1.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CN(C)C1CN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)s2)C1
- Properties:
- ChEMBL ID: CHEMBL4762838
- Molecule type: Unknown
- Molecular weight: 433.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.18
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant rat nNOS assessed as conversion of L-arginine to citrulline after 30 mins
- Assay organism: Rattus norvegicus
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(Nc1cccc(C2(O)CCN(CCc3cccc(Cl)c3Cl)CC2)c1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL3221001
- Molecule type: Small molecule
- Molecular weight: 474.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 59.35
- LogP: 6.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 129; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: N=C(Nc1cccc(C2(O)CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL3221002
- Molecule type: Small molecule
- Molecular weight: 474.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 59.35
- LogP: 6.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Coxsackievirus B4 infected in african green monkey Vero cells assessed as reduction of virus-induced cytopathogenicity at 250 uM
- Assay organism: Coxsackievirus B4
- Assay cell type: Vero
- Target name: Coxsackievirus B4
- Target type: ORGANISM
- Target organism: Coxsackievirus B4

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)ON1C
- Properties:
- ChEMBL ID: CHEMBL2338214
- Molecule type: Small molecule
- Molecular weight: 387.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.24
- LogP: 2.76
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.41

## 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: CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)cc2C#N)ON1C
- Properties:
- ChEMBL ID: CHEMBL2338201
- Molecule type: Small molecule
- Molecular weight: 427.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 119.35
- LogP: 2.74
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Sprague-Dawley rat assessed as aberrant behaviour at 100 mg/mL, po relative to vehicle-treated control
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(COC(CO)CO)COC(CO)CO
- Properties:
- ChEMBL ID: CHEMBL2151460
- Molecule type: Small molecule
- Molecular weight: 540.99
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 1.38
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.18

## 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: CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCO
- Properties:
- ChEMBL ID: CHEMBL2151463
- Molecule type: Small molecule
- Molecular weight: 362.81
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 Y188L mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C=Cc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(Cl)cc23)n1
- Properties:
- ChEMBL ID: CHEMBL203464
- Molecule type: Small molecule
- Molecular weight: 296.76
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22638; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1cccc(-c2cccs2)n1
- Properties:
- ChEMBL ID: CHEMBL437297
- Molecule type: Small molecule
- Molecular weight: 352.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 4.84
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(CN)no1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3930659
- Molecule type: Small molecule
- Molecular weight: 575.75
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.56
- LogP: 4.32
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.39

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Soluble

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1c[nH]cn1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3916411
- Molecule type: Small molecule
- Molecular weight: 545.73
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.19
- LogP: 4.6
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: xanthine oxidase activity: Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan M P: Int J Biochem. 10:317-9, 1979) with minor variations. The procedure was internally standardized using allopurinol and DPI as controls for all experiments after determination of their optimal inhibitory concentrations. Experiments on test compounds were performed in triplicate in multi-well plates using 10 concentrations of each compound that ranged over a 3-fold dilution.
- Assay organism: Homo sapiens
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ncnc2[nH]ncc12
- Properties:
- ChEMBL ID: CHEMBL1467
- Preferred name: ALLOPURINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 136.11
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.69
- LogP: 0.06
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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 IC50; relation =; value 3500; units nM; pChEMBL 5.46; comment 551497

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(O)cc1F)c1c(O)[nH]c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5974561
- Molecular weight: 281.2
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 135.28
- LogP: -0.13
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKC in human platelet assessed as phosphorylation of VASP at 10 uM measured after 10 mins by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)C[C@]21OCC(C)C
- Properties:
- ChEMBL ID: CHEMBL4104319
- Molecule type: Small molecule
- Molecular weight: 544.69
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.36
- LogP: 3.7
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.27

## 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(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL170518
- Preferred name: PROSTRATIN
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1