jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCoV-NL63 infected in Rhesus macaque LLC-MK2 cells incubated for 72 hrs by RT-PCR method
- Assay organism: Human coronavirus NL63
- Assay cell type: LLC-MK2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@]1([C@H]2O[C@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@H]2C)CC[C@H]([C@@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)[O-])O3)O2)O1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5314365
- Preferred name: MONENSIN SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 692.86
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 156.2
- LogP: -0.06
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1540; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O
- Properties:
- ChEMBL ID: CHEMBL1908377
- Preferred name: PYRVINIUM PAMOATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1151.42
- Heavy atoms: 87
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 144.82
- LogP: 12.34
- Rotatable bonds: 12
- Ring count: 12
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus H1N1 infected in MDCK cells assessed as reduction in virus-induced cytopathogenicity
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## 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 = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC(N)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL959
- Preferred name: RIMANTADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 179.31
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for antiviral activity against HIV-1 infected human CEM-TK- cell line (deficient in thymidine kinase activity)
- Assay organism: Homo sapiens
- Assay cell type: CEM-TK(-)
- Target name: CEM-TK(-)
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)SCCOP(=O)(OCCSC(C)=O)OCC1CCC(n2ccc(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL85969
- Molecule type: Small molecule
- Molecular weight: 496.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 142.99
- LogP: 1.93
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: O=c1ccn(C2CCC(COP(=O)(OCCSSCCO)OCCSSCCO)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL313908
- Molecule type: Small molecule
- Molecular weight: 564.67
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 149.31
- LogP: 2.12
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
- Assay organism: Homo sapiens
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)C(C)(C)C3
- Properties:
- ChEMBL ID: CHEMBL4753999
- Molecule type: Unknown
- Molecular weight: 394.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 64.78
- LogP: 4.33
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1910; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
- Properties:
- ChEMBL ID: CHEMBL4757589
- Molecule type: Unknown
- Molecular weight: 348.33
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 64.78
- LogP: 3.42
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at recombinant human PrRP receptor expressed in CHO cells preincubated for 10 mins followed by agonist challenge in presence of probenecid by Fluo-4AM staining based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Prolactin-releasing peptide
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5085324
- Molecule type: Unknown
- Molecular weight: 492.62
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 163.19
- LogP: 1.88
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

## 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: N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL5091013
- Molecule type: Unknown
- Molecular weight: 436.52
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 163.19
- LogP: 0.47
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 measured after 72 hrs by SYBR green 1 dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@H](O)CNC(=O)/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4169586
- Molecule type: Small molecule
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6770; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)NC[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2ccc3c(OC)c(OC)c(OC)cc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4161497
- Molecule type: Small molecule
- Molecular weight: 717.77
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 138.47
- LogP: 6.04
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Entamoeba histolytica HM1:MMS assessed as reduction in amoeba growth
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)C1=CC=C[C@H]32
- Properties:
- ChEMBL ID: CHEMBL4168251
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 3.34
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27700; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL150
- Preferred name: KAEMPFEROL
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in Sprague-Dawley rat primary hippocampal neurons assessed as reduction in Abeta-induced dendrites damage at 0.25 to 1 uM incubated for 16 hrs by MAP2 staining based assay
- Assay organism: Rattus norvegicus
- Assay cell type: Hippocampal neurone
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4761535
- Molecule type: Unknown
- Molecular weight: 445.23
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.92
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.66

## 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: CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4177187
- Molecule type: Small molecule
- Molecular weight: 456.64
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MetAP in Escherichia coli AS19 harboring pBACE plasmid assessed as cellular accumulation of unprocessed GST after 50 hrs by mass spectrometry
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2sccc2Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL1806811
- Molecule type: Small molecule
- Molecular weight: 226.68
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## 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: Oc1ccc(-c2cc(Cl)sc2Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL507446
- Molecule type: Small molecule
- Molecular weight: 261.13
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 4.13
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in mouse assessed as mortality up to 300 mg/kg, po
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NNc1nc2ccccc2nc1Cc1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3408908
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## 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: COc1ccc(/C=N/NC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3408922
- Molecule type: Small molecule
- Molecular weight: 426.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.58
- LogP: 3.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human BT474 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: BT-474
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
- Properties:
- ChEMBL ID: CHEMBL4284151
- Molecule type: Small molecule
- Molecular weight: 618.83
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 106.17
- LogP: 4.27
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## 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: CCNc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2C(F)(F)F)ccn1
- Properties:
- ChEMBL ID: CHEMBL4281348
- Molecule type: Small molecule
- Molecular weight: 434.85
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.05
- LogP: 6.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of microRNA-21 in human HeLa cells assessed as reduction in microRNA-21 expression at 10 uM incubated for 24 hrs by stem-loop RT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: C#CCNC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL3612221
- Molecule type: Small molecule
- Molecular weight: 357.21
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.83

## 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: C#CCNC(=O)c1ccc(NC(=O)c2cccc(I)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3612222
- Molecule type: Small molecule
- Molecular weight: 404.21
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Pleuronectes americanus NHE1 TM4 mutant containing TFFLF sequence of Amphiuma tridactylum expressed in chinese hamster AP1 cells assessed as intracellular pHi recovery by ammonium chloride prepulse protocol
- Assay cell type: AP1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL62231
- Molecule type: Small molecule
- Molecular weight: 324.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 118.85
- LogP: 0.49
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## 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: N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
- Properties:
- ChEMBL ID: CHEMBL945
- Preferred name: AMILORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.63
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 156.79
- LogP: -1.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ICMT in human HCT116 cells assessed as accumulation of ras in cytosolic fraction after 18 hrs by GFP-Ras reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Protein-S-isoprenylcysteine O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(CCNc2ccccc2)(c2ccccc2)CC(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL1800522
- Molecule type: Small molecule
- Molecular weight: 337.51
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC(CCN(c2cccc(Cl)c2)c2cccc(Cl)c2)(c2ccccc2)CC(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL1800706
- Molecule type: Small molecule
- Molecular weight: 482.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 8.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(-c2cccc(F)c2)c1C#CCCCCCNC(=O)C(C)S
- Properties:
- ChEMBL ID: CHEMBL5271952
- Molecular weight: 374.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.13
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
- Properties:
- ChEMBL ID: CHEMBL2417783
- Molecule type: Small molecule
- Molecular weight: 361.47
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.23
- LogP: 2.6
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.55