jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: CDK3/cyclin E
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
- Properties:
- ChEMBL ID: CHEMBL2180408
- Preferred name: JNJ-42396302
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 353.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.78
- LogP: 2.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.7

## 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 7; 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: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against 5 x 10'6 CFU/ml Trichophyton quinckeanum B68683 by resazurin based fluorimetry assay
- Assay organism: Trichophyton quinckeanum
- Target name: Trichophyton quinckeanum
- Target type: ORGANISM
- Target organism: Trichophyton quinckeanum

## Reference Molecule A
- Canonical SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL91
- Preferred name: MICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.14
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 790; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL175633
- Preferred name: PRAMICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 659.74
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 88.43
- LogP: 4.88
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: LD50
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=Cc1cccc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL491995
- Molecule type: Small molecule
- Molecular weight: 138.12
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 0.91
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## 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 LD50; comment Not Active
- type LD50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccc(C=O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3786257
- Molecule type: Small molecule
- Molecular weight: 180.16
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.13
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type Measles virus Edmonston in Vero-CD150w cells by cytopathicity assay
- Assay organism: Measles morbillivirus
- Assay cell type: Vero-CD150w
- Target name: Measles morbillivirus
- Target type: ORGANISM
- Target organism: Measles morbillivirus

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL378769
- Molecule type: Small molecule
- Molecular weight: 301.26
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 115.38
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)Nc1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL215634
- Molecule type: Small molecule
- Molecular weight: 227.26
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 250 g /ha measured after 20 days
- Assay organism: Echinochloa oryzicola
- Target name: Echinochloa oryzicola
- Target type: ORGANISM
- Target organism: Echinochloa oryzicola

## Reference Molecule A
- Canonical SMILES: CN(C(=O)COc1nc2ccccc2s1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1592324
- Preferred name: MEFENACET
- Molecule type: Small molecule
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.43
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3ccccc3s2)C1
- Properties:
- ChEMBL ID: CHEMBL2288818
- Molecule type: Small molecule
- Molecular weight: 348.47
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.2
- LogP: 4.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of yeast killing at 50 uM incubated for 72 hrs in presence of Ura3 and absence of FOA by absorbance based analysis
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4874737
- Molecule type: Unknown
- Molecular weight: 1693.98
- Heavy atoms: 118
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 22
- TPSA: 716.91
- LogP: -6.84
- Rotatable bonds: 58
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## 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: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4847371
- Molecule type: Unknown
- Molecular weight: 3407.96
- Heavy atoms: 239
- Hydrogen bond donors: 64
- Hydrogen bond acceptors: 46
- TPSA: 1605.28
- LogP: -18.88
- Rotatable bonds: 123
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mycobacterium tuberculosis adenosine-5'-phosphosulfate reductase assessed as S-sulfocysteine formation at pH 9 by single turnover method
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL583986
- Molecule type: Small molecule
- Molecular weight: 346.24
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 191.86
- LogP: -1.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 82000; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(N)(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL574810
- Molecule type: Small molecule
- Molecular weight: 426.22
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 238.39
- LogP: -1.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human M14 cells assessed as activation of caspase-3 at 50 uM after 24 hrs by Western blot analysis presence of polycaspase inhibitor z-VAD-fmk
- Assay organism: Homo sapiens
- Assay cell type: M14
- Target name: M14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL168
- Preferred name: OLEANOLIC_ACID
- Molecule type: Small molecule
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.23
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL486400
- Preferred name: HEDERAGENIN
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 6.21
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of Bacteroides thetaiotaomicron GH92 alpha-mannosidase GH92 alpha-mannosidase 3994 assessed as mannose release at 1 mM after 16 hrs by HPLC relative to untreated control after 16 hrs by HPLC
- Assay organism: Bacteroides thetaiotaomicron
- Target name: Alpha-1,2-mannosidase (BT_3994)
- Target type: SINGLE PROTEIN
- Target organism: Bacteroides thetaiotaomicron

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1229953
- Molecule type: Small molecule
- Molecular weight: 342.3
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 189.53
- LogP: -5.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## 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: OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1254687
- Molecule type: Small molecule
- Molecular weight: 342.3
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 189.53
- LogP: -5.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in Sprague-Dawley rat primary microglia cells assessed as inhibition of LPS-induced TNFalpha level up to 10 uM pretreated for 1 hr followed by LPS stimulation for 24 hrs by ELISA
- Assay organism: Rattus norvegicus
- Assay cell type: Microglia
- Target name: Microglia
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4172556
- Molecule type: Small molecule
- Molecular weight: 459.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 126.26
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## 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: N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4162930
- Molecule type: Small molecule
- Molecular weight: 508.96
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.02
- LogP: 5.07
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against influenza A virus Seoul assessed as inhibition of virus-induced cytopathicity
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(C(C)C)cc4)no3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL473058
- Molecule type: Small molecule
- Molecular weight: 497.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 142.72
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## 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: CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccc(C(C)(C)C)cc4)no3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL473885
- Molecule type: Small molecule
- Molecular weight: 511.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 142.72
- LogP: 2.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Direct Determination By Fluorescence: Table 6 & 7: Fresh solutions of each test compound (2.5 mM in DMSO) are diluted in PBS pH=7.4 at concentrations between 0.5 nM and 5 μM in the presence or absence of α-syn (200 nM), Aβ1-42 (500 nM) or Tau (200 nM) fibers in a final 2 mL volume. After 1 h of incubation at RT, the binding of each compound to α-syn, A131-42 or Tau fibers is measured by fluorescence using the spectral changes of the compounds during their binding to the fibers, using the appropriate excitation/emission wavelengths (those giving the highest fluorescence variation during binding to the fibres). For each concentration of compound added to the fibres, the bound and free fractions are measured by fluorescence according to the following equation:F m =F B B+F F×(T−B).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CCF)c1ccc(C#Cc2cc3cccnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL6034599
- Molecular weight: 293.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 3.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.2; units nM; pChEMBL 8.92; comment 998137

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C#Cc2cc3ccc(F)nc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5843241
- Molecular weight: 279.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 3.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADP-induced P-selectin expression in human platelets
- Assay organism: Homo sapiens
- Assay cell type: Platelet
- Target name: Platelet
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Cc1cc(Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL255308
- Molecule type: Small molecule
- Molecular weight: 503.87
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.3
- LogP: 6.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL255306
- Molecule type: Small molecule
- Molecular weight: 502.88
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.41
- LogP: 7.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
- Assay organism: Homo sapiens
- Target name: Rap guanine nucleotide exchange factor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(F)cc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4209582
- Molecule type: Small molecule
- Molecular weight: 357.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.25
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL4214692
- Molecule type: Small molecule
- Molecular weight: 368.22
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.25
- LogP: 5.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.6