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 EGF-stimulated Elk1-luciferase reporter assay in HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCc1ccccc1)N(CCc1ccccn1)Cc1ccc(OCc2ccccc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL181589
- Molecule type: Small molecule
- Molecular weight: 494.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.66
- LogP: 6.35
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19400; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: O=C(CCCCc1ccccc1)N(CCc1ccccn1)Cc1ccc(OCc2ccccc2)c(OCCO)c1
- Properties:
- ChEMBL ID: CHEMBL182656
- Molecule type: Small molecule
- Molecular weight: 538.69
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.89
- LogP: 6.02
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human TRIM24 assessed as dissociation constant up to 1 uM by BROMOscan assay
- Assay organism: Homo sapiens
- Target name: Transcription intermediary factor 1-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
- Properties:
- ChEMBL ID: CHEMBL5089448
- Molecule type: Unknown
- Molecular weight: 405.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.66

## 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: COc1ccc2c(c1)N(CCC/C=C/c1cccc3c1N[C@@H](C)CC(=O)N3)CCC2
- Properties:
- ChEMBL ID: CHEMBL5083683
- Molecule type: Unknown
- Molecular weight: 405.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Probable nicotinate-nucleotide adenylyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C(C)=N/NC(=O)CNc2cc(Br)c(C)c(Br)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1082418
- Molecule type: Small molecule
- Molecular weight: 499.2
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## 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(CCC(=O)Nc1cccc(Br)c1)N/N=C/c1c2ccccc2cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1084708
- Molecule type: Small molecule
- Molecular weight: 474.36
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.56
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stimulation of root elongation in tomato at 10'-5 M
- Assay organism: Solanum lycopersicum
- Target name: Solanum lycopersicum
- Target type: ORGANISM
- Target organism: Solanum lycopersicum

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)C/C(C)=C\C(/C=C(C)/C=C/C(O)C(C)(C)c1cc(O)c([C@@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1)CO
- Properties:
- ChEMBL ID: CHEMBL453521
- Preferred name: FUSAPYRONE
- Molecule type: Small molecule
- Molecular weight: 606.8
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 160.82
- LogP: 4.58
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.09

## 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: CCCCCCC(C)C/C(C)=C\C(C)/C=C(C)/C=C/C(O)C(C)(C)c1cc(O)c([C@@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL452440
- Preferred name: DEXOYFUSAPYRONE
- Molecule type: Small molecule
- Molecular weight: 590.8
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 140.59
- LogP: 5.61
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human platelet NOS assessed as increase in nitric oxide level by flow cytometry
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccc2[nH]c(=O)cc(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL1164698
- Molecule type: Small molecule
- Molecular weight: 217.22
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: 1.76
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## 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)Oc1ccc2c(C)cc(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1163279
- Molecule type: Small molecule
- Molecular weight: 217.22
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: 1.76
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Scedosporium aurantiacum IHEM 15458 infected in immunosuppressed OF1 mouse assessed as prolonged survival of mouse at 20 mg/kg, po BID administered 24 hrs postinfection for 10 days measured after 20 days
- Assay organism: Scedosporium aurantiacum
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1397
- Preferred name: POSACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## 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: C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL638
- Preferred name: VORICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cell membranes
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCCCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL3590082
- Molecule type: Small molecule
- Molecular weight: 414.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.06
- LogP: 5.42
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## 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 Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3590077
- Molecule type: Small molecule
- Molecular weight: 413.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.53
- LogP: 4.23
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat isomaltase
- Assay organism: Rattus norvegicus
- Target name: Sucrase-isomaltase, intestinal
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL312653
- Molecule type: Small molecule
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: OCCN1C[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL247666
- Molecule type: Small molecule
- Molecular weight: 177.2
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: -2.62
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluation of Kinase Inhibitory Activity: The inhibitory activity of some of the compounds described above against FLT3-ITD, FLT3 wild type (WT), VEGFR2 (KDR), and SYK kinase was measured. The inhibitory activity of the compounds against mutant proteins, such as FLT3 VVT and ITD, was evaluated based on the LanthaScreen technology developed by Thermo Fisher Scientific Inc. This assay is based on the binding of Alexa Fluor® 647-labeled, ATP-competitive kinase inhibitor (kinase tracer-236) to kinase, and signals of fluorescence resonance energy transfer (FRET) were measured in the presence of europium-conjugated antibody. This experiment was carried out on a 384-well plate in conditions including 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA, and 1% DMSO. After measuring the background signal in the absence of proteins such as FLT3 or FLT3-ITD and measuring the non-inhibition signal by adding only the solvent (1% DMSO), an evaluation compound was used at a set concentration (for example, 50 nM to 0.05 nM, 1:10 dilution) to calculate the kinase inhibitory activity of the evaluation compound as IC50.
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(-c3nc(Nc4cc(CN5C[C@@H](C)N[C@@H](C)C5)cc(C5CC5)c4)ncc3F)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5921222
- Molecular weight: 484.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 68.87
- LogP: 5.88
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## 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 IC50; relation =; value 1.2; units nM; pChEMBL 8.92; comment 1156394

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(-c3nc(Nc4cc(CN5C[C@H](CO)N[C@H](C)C5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL6006506
- Molecular weight: 517.08
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 89.1
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Y in BALB/c mouse peritoneal exudate macrophages assessed as reduction of parasite infection to cells at 10 ug/ml treated simultaneously with parasite measured after 2 hrs
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc2c(c1)OCO2)c1nc(-c2ccc(F)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL2158232
- Molecule type: Small molecule
- Molecular weight: 354.3
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.84
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## 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(N/N=C/c1ccc2c(c1)OCO2)c1nc(-c2ccc(Cl)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL2158233
- Molecule type: Small molecule
- Molecular weight: 370.75
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.84
- LogP: 2.88
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant full length P-RNAase L (1 to 743 residues) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-UAA-UCA-AAU-UCU-UAU-UUG-CCC-CAU-UUU-UUU-GGU-UUA-BHQ-1-3' as substrate incubated for 60 min by FRET assay
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Sc2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3183502
- Molecule type: Small molecule
- Molecular weight: 218.28
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 3.25
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## 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(C(=O)O)cc(Cl)n1
- Properties:
- ChEMBL ID: CHEMBL5084875
- Molecule type: Unknown
- Molecular weight: 171.58
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 1.74
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Solute carrier organic anion transporter family member 2A1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL815
- Preferred name: DINOPROST
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 354.49
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 3.04
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 104; units nM; pChEMBL 6.98; comment inhibitor [Ki=0.1uM]

## Query Molecule B
- Canonical SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1235252
- Preferred name: PROSTAGLANDIN D2
- Molecule type: Small molecule
- Molecular weight: 352.47
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 3.25
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against human coxsackievirus B4
- Assay organism: Coxsackievirus B4
- Target name: Coxsackievirus B4
- Target type: ORGANISM
- Target organism: Coxsackievirus B4

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL288114
- Preferred name: GALLIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 170.12
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 0.5
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## 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: O=C(NCCCCCCCCCCCCNC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL3409785
- Molecule type: Small molecule
- Molecular weight: 504.58
- Heavy atoms: 36
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 179.58
- LogP: 3.98
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1CCN(C2CCCCC2)C1)c1ccc2ncsc2c1
- Properties:
- ChEMBL ID: CHEMBL2062642
- Molecule type: Small molecule
- Molecular weight: 329.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.23
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.94

## 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: CCC#CCN1CCC[C@H]1CNC(=O)c1ccc2ncsc2c1
- Properties:
- ChEMBL ID: CHEMBL2062605
- Molecule type: Small molecule
- Molecular weight: 327.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.23
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL459373
- Molecule type: Small molecule
- Molecular weight: 536.19
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 18.95
- LogP: 7.72
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## 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 Ki; relation =; value 1.21; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: O=C(OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1)c1ccc(OCCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL455288
- Molecule type: Small molecule
- Molecular weight: 682.85
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 48.49
- LogP: 7.43
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 10.38