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 Human enterovirus 71 BrCr infected in human RD cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by MTS/PMS assay
- Assay organism: Enterovirus A71
- Assay cell type: RD
- Target name: Enterovirus A71
- Target type: ORGANISM
- Target organism: Enterovirus A71

## Reference Molecule A
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL5086301
- Molecule type: Unknown
- Molecular weight: 458.52
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 117.26
- LogP: 1.79
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1OCCO2
- Properties:
- ChEMBL ID: CHEMBL5078067
- Molecule type: Unknown
- Molecular weight: 465.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 1.01
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
- Assay organism: Plasmodium falciparum
- Target name: Falcipain 2
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)Cn2nnc(-c3ccc(N)cc3)n2)no1
- Properties:
- ChEMBL ID: CHEMBL4471644
- Molecule type: Unknown
- Molecular weight: 299.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.75
- LogP: 0.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6670; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(-c2nnn(CC(=O)Nc3c(C)ccc4ccccc34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4582597
- Molecule type: Unknown
- Molecular weight: 415.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.93
- LogP: 4.62
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells at 0.1 to 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]12CC(=O)[C@@H](C(C)C)CC(=O)[C@@H](C)CCC[C@@H](C)CC(=O)[C@@H]1CC(C)=C1[C@@H]3C[C@@](C)(O)[C@H](CC[C@@H](C)C(=O)CC/C(C)=C/[C@H]12)O3
- Properties:
- ChEMBL ID: CHEMBL503434
- Preferred name: METHYL TORTUOATE B
- Molecule type: Small molecule
- Molecular weight: 682.94
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 124.04
- LogP: 7.34
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.24

## 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: C=C1CO[C@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL1765191
- Preferred name: LAEVIGATOL B
- Molecule type: Small molecule
- Molecular weight: 318.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 4.08
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Mus musculus (mouse) at 300 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1C(c2cc3ccccc3nc2Cl)N(N=O)C(c2cc3ccccc3nc2Cl)C(C(=O)OCC)S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL2236168
- Molecule type: Small molecule
- Molecular weight: 631.49
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 145.19
- LogP: 5.15
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.15

## 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: CCOC(=O)C1C(c2ccc(Cl)cc2)N(N=O)C(c2ccc(Cl)cc2)C(C(=O)OCC)S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL2236174
- Molecule type: Small molecule
- Molecular weight: 529.4
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 119.41
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL297096
- Molecule type: Small molecule
- Molecular weight: 380.41
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 172.47
- LogP: -0.7
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC/N=C(/N)NCCCC(N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL333229
- Molecule type: Small molecule
- Molecular weight: 202.26
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 113.73
- LogP: -0.9
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Chemo-sensitizing activity against human OVCAR-8 cells assessed as vincristine IC50 at 1 uM measured after 72 hrs in presence of vincristine by CCK8 assay (Rvb = 6.01 +/-0.77 nM)
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
- Properties:
- ChEMBL ID: CHEMBL243148
- Preferred name: SOPHORAFLAVANONE G
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.73; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL348475
- Preferred name: TARIQUIDAR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 646.74
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 6.37
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(C(=O)NC2CC2)cn([C@@H](C)c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4860153
- Molecule type: Unknown
- Molecular weight: 339.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.2
- LogP: 1.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25118.86; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(Cc2cccc3[nH]ccc23)n1
- Properties:
- ChEMBL ID: CHEMBL4854638
- Molecule type: Unknown
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 2.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to immobilised c-myc quadruplex DNA G4 by SPR assay
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(cc3c(OCCCN4CCCC4)c(OC)ccc3[n+]1C)CC2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2037285
- Molecule type: Small molecule
- Molecular weight: 499.05
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.04
- LogP: 1.32
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCOc1c(OC)ccc2c1cc1c([n+]2C)-c2cc3c(cc2CC1)OCO3.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2037280
- Molecule type: Small molecule
- Molecular weight: 485.02
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.04
- LogP: 1.28
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human WI-38 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-c2cccc3ccnc1c23
- Properties:
- ChEMBL ID: CHEMBL559502
- Molecule type: Small molecule
- Molecular weight: 231.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 3.45
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## 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: O=C1c2ccccc2-c2ccc([N+](=O)[O-])c3ccnc1c23
- Properties:
- ChEMBL ID: CHEMBL5205285
- Molecular weight: 276.25
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.1
- LogP: 3.35
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of naltrexone-precipitated withdrawal syndrome in sc dosed C57BL/6N mouse assessed as paw tremor administered for 8 days followed by naltrexone addition on day 9 after 2 hrs post last dose and measured after 30 mins
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4790994
- Molecule type: Unknown
- Molecular weight: 1014.29
- Heavy atoms: 74
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 291.19
- LogP: 2.52
- Rotatable bonds: 25
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## 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: Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5568142
- Molecular weight: 1056.33
- Heavy atoms: 77
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 10
- TPSA: 327.07
- LogP: 2.04
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 3D7 assessed as parasite growth inhibition incubated for 48 hrs by SYBR green DNA fluorescent dye-binding assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
- Properties:
- ChEMBL ID: CHEMBL4856045
- Molecule type: Unknown
- Molecular weight: 904.01
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 178.21
- LogP: 7.87
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: CCOP(=O)(/C=C/[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
- Properties:
- ChEMBL ID: CHEMBL4871791
- Molecule type: Unknown
- Molecular weight: 904.01
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 178.21
- LogP: 7.87
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL7702 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL278315
- Preferred name: GELDANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 560.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.48
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 141; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL109480
- Preferred name: TANESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 585.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 166.28
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SGLT1 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
- Assay organism: Homo sapiens
- Target name: Sodium/glucose cotransporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(Cc2cc([C@]34OC[C@](OC(F)F)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4070727
- Molecule type: Small molecule
- Molecular weight: 472.87
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.61
- LogP: 2.56
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 235; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3039507
- Preferred name: SOTAGLIFLOZIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.95
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 79.15
- LogP: 3.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as inhibition of electrical stimulation-induced muscle contraction
- Assay organism: Cavia porcellus
- Assay tissue: Trachea
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(=O)O.NS(=O)(=O)c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
- Properties:
- ChEMBL ID: CHEMBL520313
- Molecule type: Small molecule
- Molecular weight: 554.71
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 179.41
- LogP: 2.85
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.51; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: CC(=O)O.NS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL475389
- Molecule type: Small molecule
- Molecular weight: 554.71
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 179.41
- LogP: 2.85
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CN(C)S(=O)(=O)c1ccc(NCCCCCC(=O)NO)c2nonc12
- Properties:
- ChEMBL ID: CHEMBL4637992
- Molecule type: Unknown
- Molecular weight: 371.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 137.66
- LogP: 0.95
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.95