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 human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21
- Properties:
- ChEMBL ID: CHEMBL4537756
- Molecule type: Unknown
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.93
- LogP: 3.33
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn2C1
- Properties:
- ChEMBL ID: CHEMBL4542440
- Molecule type: Unknown
- Molecular weight: 367.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.93
- LogP: 3.15
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against doxorubicin-resistant human LoVo/DX cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo/DX
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)On2nnc3ccccc32)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2207532
- Molecule type: Small molecule
- Molecular weight: 868.12
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 180.92
- LogP: 6.5
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## 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 6610; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCCOCCOCCOC)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2047978
- Molecule type: Small molecule
- Molecular weight: 896.21
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 180.7
- LogP: 5.9
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human KATO3 cells at 10 ug/ml by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KATO3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL400084
- Preferred name: BONDUCELLPIN G
- Molecule type: Small molecule
- Molecular weight: 432.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.2
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.69

## 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=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@@]1(O)C(C)(C)CCC(=O)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL252322
- Preferred name: BONDUCELLPIN F
- Molecule type: Small molecule
- Molecular weight: 388.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.97
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH/3T3 cells assessed as cell proliferation after 70 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL3577298
- Molecule type: Small molecule
- Molecular weight: 426.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 3.82
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.32

## 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 EC50; relation =; value 9370; units nM; pChEMBL 5.03

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in CD-1 mouse at 300 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1cccc(C(=O)c2cccc(OCCN(CC)CC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1950132
- Molecule type: Small molecule
- Molecular weight: 412.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.01
- LogP: 4.36
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.43

## 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: CCN(CC)CCOc1ccc2c(c1)S(=O)(=O)c1cc(OCCN(CC)CC)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL1949679
- Molecule type: Small molecule
- Molecular weight: 446.61
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 3.94
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial metallo-beta-lactamase L1 expressed in Escherichia coli BL21 (DE3) using cefazolin as substrate preincubated for 30 mins followed by substrate addition
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)SCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4278676
- Molecule type: Small molecule
- Molecular weight: 372.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.61
- LogP: 1.79
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4289395
- Molecule type: Small molecule
- Molecular weight: 427.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 142.4
- LogP: 2.76
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Cacl2-Ach-induced atrial fibrillation Sprague-Dawley rat model assessed as reduction in duration of atrial fibrillation at 2.5 mg/kg, ip during day 4 to day 7
- Assay organism: Rattus norvegicus
- Assay tissue: Cardiac atrium
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1700
- Preferred name: SOTALOL HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 308.83
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 1.51
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3262802
- Molecule type: Small molecule
- Molecular weight: 350.87
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SERCA catalyzed ATP hydrolysis by PK/LDH coupled enzyme assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(CC)(CC)c1cc(O)c(C(CC)(CC)CC)cc1O
- Properties:
- ChEMBL ID: CHEMBL596514
- Molecule type: Small molecule
- Molecular weight: 306.49
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.03
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- 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 IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: CCC(C)(CC)c1cc(O)c(C(C)(CC)CC)cc1O
- Properties:
- ChEMBL ID: CHEMBL594211
- Molecule type: Small molecule
- Molecular weight: 278.44
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C(C)C)c2ccc(Cc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL3824042
- Molecule type: Small molecule
- Molecular weight: 499.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9.6; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: COCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3822963
- Molecule type: Small molecule
- Molecular weight: 501.63
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.89
- LogP: 3.71
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: toxic
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2cccs2)CNC/C1=C\c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1076756
- Molecule type: Small molecule
- Molecular weight: 287.41
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 29.1
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.86

## 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 IC50; comment Non-toxic

## Query Molecule B
- Canonical SMILES: CN1C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1
- Properties:
- ChEMBL ID: CHEMBL1076801
- Molecule type: Small molecule
- Molecular weight: 301.44
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 20.31
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4854042
- Molecule type: Unknown
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.25
- LogP: 1.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## 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]2CC[C@H](O)CC2)c([C@@H](C)c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL4865767
- Molecule type: Unknown
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.57
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human GSK3beta assessed as dissociation constant
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5426285
- Preferred name: 5-(6-BENZOTHIAZOLYLMETHYLENE)-3,5-DIHYDRO-2-(((1S)-1-(METHOXYMETHYL)-3-METHYLBUTYL)AMINO)-4H-IMIDAZOL-4-ONE, (5Z)-
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 358.47
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.61
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.78

## 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 603.1; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1802358
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/Cyclin E
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C
- Properties:
- ChEMBL ID: CHEMBL477786
- Molecule type: Small molecule
- Molecular weight: 435.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.41
- LogP: 2.61
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cc1ncc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)n1C(C)C
- Properties:
- ChEMBL ID: CHEMBL515001
- Molecule type: Small molecule
- Molecular weight: 396.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.1
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of ACVR1
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4521594
- Preferred name: BAY-1797
- Molecule type: Unknown
- Molecular weight: 416.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## 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 % Control; relation =; value 84; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL4591082
- Preferred name: SR-302
- Molecule type: Unknown
- Molecular weight: 622.79
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 141.98
- LogP: 3.26
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as increase in sub-G1 DNA content at 24 uM after 12 hrs using Propidium iodide staining by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL517080
- Preferred name: WITHAFERIN A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 470.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.49

## 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: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL2047410
- Molecule type: Small molecule
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1