jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Histone-lysine N-methyltransferase SUV39H1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(C2=CC(=O)C=CC2=O)o1
- Properties:
- ChEMBL ID: CHEMBL4640116
- Molecule type: Unknown
- Molecular weight: 232.19
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 1.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(CCN)Cc1ccccc1Sc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4094513
- Molecule type: Small molecule
- Molecular weight: 306.86
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.26
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Apparent binding constant Ki=Kon/Koff
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL50974
- Molecule type: Small molecule
- Molecular weight: 415.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 98.05
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: Cc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL300307
- Molecule type: Small molecule
- Molecular weight: 387.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 98.05
- LogP: 1.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain N7R/S10R/L20R mutant expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL27768
- Molecule type: Small molecule
- Molecular weight: 504.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1360; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccccc2O)C(=O)O1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL209308
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.32
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of tubulin acetylation in human SH-SY5Y cells at 1 uM measured after 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C(Nc1cccc(Oc2ccccc2)c1)=C1/C(=O)NN(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5426344
- Molecular weight: 399.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.48

## 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(Nc1ccccc1)=C1/C(=O)N[C@@H](Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1234571
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 2.68
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Transporter, Choline Eurofins-Panlabs radioligand binding assay
- Assay organism: Rattus
- Target name: High affinity choline transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; relation =; value 9; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4098877
- Preferred name: MLi-2
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.16
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MDA-MB-238 cells assessed as cell growth inhibition measured after 72 hrs by CCK-8 staining based microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-238
- Target name: MDA-MB-238
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)s1
- Properties:
- ChEMBL ID: CHEMBL5413000
- Molecular weight: 377.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.55
- LogP: 3
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1340; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)o1)NO
- Properties:
- ChEMBL ID: CHEMBL5416448
- Molecular weight: 331.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.46
- LogP: 2.53
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1269195
- Molecule type: Small molecule
- Molecular weight: 614.14
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.76
- LogP: 4.83
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.16

## 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: Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)Cc2cccc(Oc3ccccc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1269182
- Molecule type: Small molecule
- Molecular weight: 653.82
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.53
- LogP: 6.88
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Thermus aquaticus Taq-polymerase using pBR322 as substrate up to 40 uM by PCR analysis
- Assay organism: Thermus aquaticus
- Target name: DNA polymerase I, thermostable
- Target type: SINGLE PROTEIN
- Target organism: Thermus aquaticus

## Reference Molecule A
- Canonical SMILES: Cl.NCCCCNCCCCNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)NO)C3=O
- Properties:
- ChEMBL ID: CHEMBL4167599
- Molecule type: Small molecule
- Molecular weight: 631.17
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 174.17
- LogP: 2.61
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.07

## 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: Cl.NCCCNCCCNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCC(=O)NO)C3=O
- Properties:
- ChEMBL ID: CHEMBL4171407
- Molecule type: Small molecule
- Molecular weight: 603.12
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 174.17
- LogP: 1.83
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Enzyme Activity (relative to DMSO controls, average n=2)
- Label type: binary
- Binary semantics: activity
- Assay description: % Enzyme Activity of Caspase 9 in the Reaction Biology protease panel at 10 µM
- Assay organism: Homo sapiens
- Target name: Caspase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL3920271
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.74
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## 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 % Enzyme Activity (relative to DMSO controls, average n=2); relation =; value 92.56; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCC(C#N)(NC(=O)[C@@H](NC(=O)N2CCOCC2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5303451
- Molecular weight: 365.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 0.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to wild type FLAG-tagged PKM2 in human PA-1 cells measured for 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: PA-1
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL9470
- Preferred name: SHIKONIN
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 301; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCN1CCC(CN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2)c2ccc([As]3SCCS3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5396216
- Molecular weight: 571.69
- Heavy atoms: 35
- Hydrogen bond acceptors: 5
- TPSA: 26.79
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Sprague-Dawley rat assessed as seizures at 10 mg/kg, iv
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL2147097
- Molecule type: Small molecule
- Molecular weight: 370.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.42
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCCCC4)cc3)C2)o1
- Properties:
- ChEMBL ID: CHEMBL248729
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.11
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as cell growth inhibition measured for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\N1C(=O)CNC1=S)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL5558572
- Molecular weight: 265.29
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.16
- LogP: 0.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5180; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C(C#N)=C(\c1ccc(O)cc1)N1CC(=O)N(/N=C(\C)c2ccc(O)cc2O)C1=S
- Properties:
- ChEMBL ID: CHEMBL5557998
- Molecular weight: 480.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 146.69
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antihypertensive activity against human renin
- Assay organism: Homo sapiens
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL123069
- Molecule type: Small molecule
- Molecular weight: 856.12
- Heavy atoms: 60
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 11
- TPSA: 305.76
- LogP: 0.09
- Rotatable bonds: 28
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL216386
- Molecule type: Protein
- Molecular weight: 1119.29
- Heavy atoms: 80
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 421.54
- LogP: -1.74
- Rotatable bonds: 27
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at 5TH4 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL125670
- Molecule type: Small molecule
- Molecular weight: 424.33
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.03
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 296; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL421256
- Molecule type: Small molecule
- Molecular weight: 407.87
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.03
- LogP: 3.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant PLK1 assessed as 33Pi incorporation after 60 mins by scintillation counting
- Target name: Serine/threonine-protein kinase PLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2[C@@H](O)[C@@H]3OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL1812030
- Preferred name: MYROCIN D
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL516554
- Preferred name: MYROCIN A
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.9
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BRD4 in human MOLM-14 cells harboring FLT3-ITD mutant assessed as reduction in cell proliferation at 1 to 5 uM after 72 hrs by tryphan blue staining based assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-14
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2179387
- Molecule type: Small molecule
- Molecular weight: 347.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.89

## 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: CN1Cc2cc(N=[S@@](C)(=O)c3ccccc3)ccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4790505
- Molecule type: Unknown
- Molecular weight: 315.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.77
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1