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 whole human gut bacterial beta-glucuronidase
- Assay organism: Homo sapiens
- Target name: Beta-glucuronidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL444942
- Preferred name: KUMANON G
- Molecule type: Small molecule
- Molecular weight: 692.72
- Heavy atoms: 51
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 209.12
- LogP: 7.33
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)C4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL4643758
- Molecule type: Unknown
- Molecular weight: 708.72
- Heavy atoms: 52
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 214.44
- LogP: 6.25
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against human trypsin
- Assay organism: Bos taurus
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCC/C=N/N=C(N)N)c1
- Properties:
- ChEMBL ID: CHEMBL340424
- Molecule type: Small molecule
- Molecular weight: 420.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 138.59
- LogP: 2.19
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 67000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: Cc1cc(OCC/C=N/N=C(N)N)cc(OCc2ccccc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL129656
- Molecule type: Small molecule
- Molecular weight: 394.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 95.22
- LogP: 3.62
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for specific binding of radioligand [3H]U-46619 to thromboxane A2 /prostaglandin H2 receptor in guinea pig washed platelets
- Assay organism: Cavia porcellus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)/C(=N\Cc1cccnc1)c1ccccc1CO2
- Properties:
- ChEMBL ID: CHEMBL289076
- Molecule type: Small molecule
- Molecular weight: 344.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.78
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.79

## 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 Ki; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL26820
- Preferred name: (E)-ISBOGREL
- Molecule type: Small molecule
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 4.16
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)OC)cc3)nc2c1=O
- Properties:
- ChEMBL ID: CHEMBL284288
- Molecule type: Small molecule
- Molecular weight: 358.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.07
- LogP: 1.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)[nH]c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2c1=O
- Properties:
- ChEMBL ID: CHEMBL289516
- Molecule type: Small molecule
- Molecular weight: 354.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.84
- LogP: 1.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on GSH expression in human WiDr cells incubated for 24 hrs by mercury orange based red fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: WiDr
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4856381
- Molecule type: Unknown
- Molecular weight: 287.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 5.17
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.37

## 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: C/N=C1\CC[C@H]2[C@@H]3CC[C@H]4C=CCC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4859006
- Molecule type: Unknown
- Molecular weight: 285.48
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 12.36
- LogP: 5.27
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against adenosine kinase
- Target name: Adenosine kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(NCc3c[nH]c4ccccc34)c12
- Properties:
- ChEMBL ID: CHEMBL116872
- Molecule type: Small molecule
- Molecular weight: 452.52
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 117.87
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
- Properties:
- ChEMBL ID: CHEMBL66089
- Molecule type: Small molecule
- Molecular weight: 463.34
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.05
- LogP: 3.94
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Inhibition Assay: FabI enzyme inhibition assays were carried out in half-area, 384-well microtitre plates. Compounds were evaluated in 40-μl assay mixtures containing 100 mM NaADA, pH 6.5 (ADA=N-[2-acetamido]-2iminodiacetic acid), 250 μM crotonoyl-CoA, 625 μM NADH and 50 μg/ml S. aureus ATCC 29213 FabI. Inhibitors were typically varied over the range of 50 to 0.39 μM. The reaction mixtures were incubated for 30 minutes at room temperature and the reaction was stopped by adding 200 mM Tris buffer (pH 9) to create a pH-shift. The consumption of NADH was monitored by measuring the change in absorbance at 340. By comparing sample readings to those of negative (absence of compound) and positive (absence of enzyme) controls, the percent inhibition of enzymatic activity of the compounds was determined. A best-fit curve is fitted by a minimum of squares method.
- Assay organism: Staphylococcus aureus
- Target name: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C1CCc2cc(/C=C/C(=O)N3C[C@@H]4CN(c5nccs5)C[C@@H]4C3)cnc2N1
- Properties:
- ChEMBL ID: CHEMBL5825504
- Molecular weight: 395.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.43
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1460; units nM; pChEMBL 5.84; comment 619714

## Query Molecule B
- Canonical SMILES: COc1ccsc1C1=CC2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2C1
- Properties:
- ChEMBL ID: CHEMBL5907172
- Molecular weight: 421.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.53
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human HNRNPH1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Heterogeneous nuclear ribonucleoprotein H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5859.22; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial Beta-lactamase AmpC (20 - 377) (unknown origin) expressed in Escherichia coli Transetta (DE3)
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(c1ccc(N(C)C)cc1)OB2O
- Properties:
- ChEMBL ID: CHEMBL4866950
- Molecule type: Unknown
- Molecular weight: 283.14
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 1.57
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11390; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C2OB(O)c3ccc(F)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4875141
- Molecule type: Unknown
- Molecular weight: 271.1
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 1.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for adenosine A2 receptor of rat striatal membrane using [3H]CGS-21680
- Assay organism: Rattus norvegicus
- Target name: Adenosine A2 receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1OC(n2cnc3c(NCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL612203
- Molecule type: Small molecule
- Molecular weight: 640.77
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 183.83
- LogP: 1.75
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@H]1OC(n2cnc3c(NCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL609225
- Molecule type: Small molecule
- Molecular weight: 598.69
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 183.83
- LogP: 0.58
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)N1c2ccccc2C=Cc2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL2177622
- Molecule type: Small molecule
- Molecular weight: 315.17
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 46.33
- LogP: 4.15
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1084009
- Molecule type: Small molecule
- Molecular weight: 478.47
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 71.33
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cysticidal activity against Taenia crassiceps cysts after 11 days by trypan blue exclusion method
- Assay organism: Taenia crassiceps
- Target name: Taenia crassiceps
- Target type: ORGANISM
- Target organism: Taenia crassiceps

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL117
- Preferred name: CHRYSIN
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL399910
- Preferred name: PINOCEMBRIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.8
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Son of sevenless homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(Nc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5429481
- Molecular weight: 361.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 6.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2900; units nM; pChEMBL 5.54
- type EC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: Cc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL1197658
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.98
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat ACC1/2 assessed as malonyl-CoA synthesis
- Assay organism: Rattus norvegicus
- Target name: Acetyl-CoA carboxylase
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)Nc1sc2cc(C)ccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1683796
- Molecule type: Small molecule
- Molecular weight: 567.68
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.99
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5ccc(C)cc5)nc(-c5ccc(C)cc5)c4)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1076223
- Molecule type: Small molecule
- Molecular weight: 607.8
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.06
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % residual kinase activity; relation =; value 103; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0