jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: BE(2)-C
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)(CCNS(=O)(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL5572570
- Molecular weight: 528.63
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 2.46
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CCCOc1ccccc1CNS(=O)(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5592325
- Molecular weight: 486.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 1.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against enkephalinase enzyme from rat.
- Target name: Neprilysin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(CCS(=O)(=O)[O-])C(=O)C(CS)Cc1ccccc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL158290
- Molecule type: Small molecule
- Molecular weight: 339.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.51
- LogP: -2.22
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 490; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL155779
- Molecule type: Small molecule
- Molecular weight: 416.5
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.54
- LogP: -0.61
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA435 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- 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; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1
- Properties:
- ChEMBL ID: CHEMBL271068
- Preferred name: ROSABULIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 400.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.26
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine Pancreatic elastase without pre-incubation
- Assay organism: Sus scrofa
- Target name: Chymotrypsin-like elastase family member 2A
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](OS(C)(=O)=O)[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL292476
- Molecule type: Small molecule
- Molecular weight: 417.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 124.12
- LogP: -0.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(C)(=O)=O)[C@H]2S(=O)(=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL303961
- Molecule type: Small molecule
- Molecular weight: 441.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 150.42
- LogP: -0.83
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulator activity at human CB2R expressed in CHO-K1 cell membrane assessed as increase in [3H]CP55940 binding at 100 nM measured after 60 mins by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)cn(CCN2CCOCC2)c(=O)c1NC(=O)C1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL4869128
- Molecule type: Unknown
- Molecular weight: 440.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.57
- LogP: 3.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.72

## 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: Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4874646
- Molecule type: Unknown
- Molecular weight: 415.26
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK9 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4442620
- Preferred name: RONICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 430.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.19
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitubercular activity against Mycobacterium tuberculosis H37Ra infected in BALB/c mouse assessed as reduction of CFU counts in liver at 50 mg/kg, ip administered 5 days after infection for 25 days measured after 3 days last dose
- Assay organism: Mycobacterium tuberculosis
- Assay tissue: Liver
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CONC1=O
- Properties:
- ChEMBL ID: CHEMBL771
- Preferred name: CYCLOSERINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 102.09
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: -1.62
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## 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: Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1215962
- Molecule type: Small molecule
- Molecular weight: 328.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.49
- LogP: -0.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in human doxorubicin resistant MCF7/R cells assessed as formation of protoporphyrin 9 preincubated for 2 hrs followed by compound washout measured after 24 hrs by HPLC-based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7R
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(O)c1c(O)c(=O)ccn1CCCCCCOC(=O)CCC(=O)CN.Cl
- Properties:
- ChEMBL ID: CHEMBL4088929
- Molecule type: Small molecule
- Molecular weight: 404.89
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.85
- LogP: 1.44
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.35

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CCc1c(O)c(=O)ccn1CCCCCCCCOC(=O)CCC(=O)CN.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4072068
- Molecule type: Small molecule
- Molecular weight: 453.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.62
- LogP: 3.15
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human poliovirus 1 10238 infected in human HeLa cells assessed as reduction in virus-induced cytopathic effect after 72 hrs by crystal violet staining-based assay
- Assay organism: Poliovirus 1
- Target name: Poliovirus 1
- Target type: ORGANISM
- Target organism: Poliovirus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)CCC/C=C/c2ccc(C3=NCCO3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL4542831
- Molecule type: Unknown
- Molecular weight: 339.46
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.66
- LogP: 4.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL166427
- Molecule type: Small molecule
- Molecular weight: 343.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.89
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BuchE preincubated for 30 mins followed by substrate addition using butyrylthiocholine iodide as substrate by Ellman's method
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)O[C@@H]1C[C@H]2O[C@@H](OC(=O)CCCCC3CCSS3)C[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL5188267
- Molecular weight: 433.59
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 83.09
- LogP: 4
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.31

## 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(CCCCC1CCSS1)O[C@H]1C[C@H]2O[C@H](OC(=O)NCc3ccccc3)C[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL5205151
- Molecular weight: 467.61
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 83.09
- LogP: 4.4
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-PrRP from human GPR10 receptor expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prolactin-releasing peptide receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)COc1ccc(C#N)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3727469
- Molecule type: Small molecule
- Molecular weight: 527.5
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.48
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COn1c(NC(CCC(F)(F)F)c2ccc(Cl)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3728578
- Molecule type: Small molecule
- Molecular weight: 555.38
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.46
- LogP: 5.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of human plasmin.
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL435448
- Molecule type: Small molecule
- Molecular weight: 723.73
- Heavy atoms: 49
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 305.42
- LogP: -1.29
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(CCOC(=O)N[C@H](CC2CCN(C(=N)N)CC2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL164418
- Molecule type: Small molecule
- Molecular weight: 745.76
- Heavy atoms: 52
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 286.58
- LogP: 0.04
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)[C@H](C)N)CC1
- Properties:
- ChEMBL ID: CHEMBL251795
- Molecule type: Small molecule
- Molecular weight: 561.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.45
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(C(=O)CN)CC1
- Properties:
- ChEMBL ID: CHEMBL254895
- Molecule type: Small molecule
- Molecular weight: 547.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.45
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma brucei cathepsin B
- Assay organism: Trypanosoma brucei
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=S)N/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL260921
- Molecule type: Small molecule
- Molecular weight: 397.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.41
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Cc1ccc(/C(=N/NC(N)=S)c2cccc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL407264
- Molecule type: Small molecule
- Molecular weight: 337.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.41
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells measured after 70 hrs by alamar blue staining based fluorescence analysis
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1nc(-c2ccccc2)cs1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3799714
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 77800; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: O=C(NCCc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3798246
- Molecule type: Small molecule
- Molecular weight: 353.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.13
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.1