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: Compound was tested for binding affinity against Endothelin B receptor
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
- Properties:
- ChEMBL ID: CHEMBL330003
- Molecule type: Small molecule
- Molecular weight: 429.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.43
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59100; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c1
- Properties:
- ChEMBL ID: CHEMBL329861
- Molecule type: Small molecule
- Molecular weight: 429.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.43
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2nonc2N)nc2cncc(CNC3CCNCC3)c21
- Properties:
- ChEMBL ID: CHEMBL188434
- Molecule type: Small molecule
- Molecular weight: 342.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 119.71
- LogP: 0.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCNCC3)c21
- Properties:
- ChEMBL ID: CHEMBL494662
- Molecule type: Small molecule
- Molecular weight: 356.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 136.78
- LogP: 0.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of H3K9/14 hyperacetylation activity in human U-937 cells at 5 uM by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## 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(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: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc(CN(CC(C)C)S(=O)(=O)Cc2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL3263707
- Molecule type: Small molecule
- Molecular weight: 418.58
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.41
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CC(C)CN(Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3263715
- Molecule type: Small molecule
- Molecular weight: 472.63
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 97.54
- LogP: 3.99
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo binding affinity to beta-amyloid plaque in PDAPP transgenic mouse hippocampus CA1 region at 50 mg/kg, ip after 48 hrs
- Assay organism: Mus musculus
- Assay tissue: Hippocampus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL188635
- Molecule type: Small molecule
- Molecular weight: 314.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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: Oc1cccc(/C=C/c2ccc(/C=C/c3cccc(O)c3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1272227
- Molecule type: Small molecule
- Molecular weight: 314.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human BACE-1 using SEVNLDAEFK as substrate after 90 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL2443380
- Molecule type: Small molecule
- Molecular weight: 582.67
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 139.15
- LogP: 6.33
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.16

## 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 IC50; relation =; value 4270; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](C)CN[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2443369
- Molecule type: Small molecule
- Molecular weight: 877.99
- Heavy atoms: 62
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 367.64
- LogP: -2.15
- Rotatable bonds: 29
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(F)cccc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]
- Properties:
- ChEMBL ID: CHEMBL4072620
- Molecule type: Small molecule
- Molecular weight: 533.61
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.37
- LogP: 4.66
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.8; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(F)cccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4087538
- Molecule type: Small molecule
- Molecular weight: 517.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.65
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GR by GRE activation assay
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
- Properties:
- ChEMBL ID: CHEMBL3706938
- Molecule type: Small molecule
- Molecular weight: 540.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.03
- LogP: 7.33
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5.5; units nM; pChEMBL 8.26

## Query Molecule B
- Canonical SMILES: COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1oc(C)cc1C(=O)N(C)C)O2)C(C)=CC(C)(C)N3
- Properties:
- ChEMBL ID: CHEMBL3706961
- Molecule type: Small molecule
- Molecular weight: 486.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.17
- LogP: 6.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Toxoplasma gondii expressing Cryptosporidium parvum IMPDH and co-expressing yellow fluorescent protein infected to human TERT immobilized human foreskin fibroblasts assessed as parasite growth inhibition for 6 to 7 days by fluorescence based assay
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc3ccccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL2178622
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.72
- LogP: 5.27
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: NC(=O)c1cc(NC(=O)NC2(c3cccc(-c4ccccc4)c3)CC2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2178639
- Molecule type: Small molecule
- Molecular weight: 405.89
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 84.22
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against Wistar rat neutrophils assessed as reduction in cell viability at 100 nM after 18 hrs by trypan blue staining method
- Assay organism: Rattus norvegicus
- Assay cell type: Neutrophil
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1928619
- Molecule type: Small molecule
- Molecular weight: 464.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.8
- LogP: 6.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## 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: COc1ccc(-c2ccc(-c3cccc(NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1928625
- Molecule type: Small molecule
- Molecular weight: 496.63
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.8
- LogP: 6.21
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse Neuro2a cells after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: N2a
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(CC(=C)CC(=C)C[C@H]1CC(C)=C[C@@]2(C[C@@H](O)[C@H]3O[C@H](C[C@@H](O)CC(=C)C[C@H]4O[C@H](C/C=C/CCO)C[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O2)O1)CC(=C)C[C@@H](C)C[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4128868
- Molecule type: Small molecule
- Molecular weight: 831.1
- Heavy atoms: 59
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 198.76
- LogP: 4.93
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9600; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: C=C1[C@@H](O)[C@@H]2O[C@]3(CC[C@H](/C=C/[C@@H](C)[C@@H]4CC(C)=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)O3)CC[C@H]2O[C@@H]1[C@@H](O)C[C@H](C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL280487
- Preferred name: OKADAIC ACID
- Molecule type: Small molecule
- Molecular weight: 805.01
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 182.83
- LogP: 5.21
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: MDCK
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL260506
- Molecule type: Small molecule
- Molecular weight: 389.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.6

## 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 EC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2
- Properties:
- ChEMBL ID: CHEMBL260599
- Molecule type: Small molecule
- Molecular weight: 393.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of the compound in pH >8 solution at 100 uM after 24 hrs by RP-HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](Cn3cc(OCP(=O)([O-])O)nn3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL4216260
- Molecule type: Small molecule
- Molecular weight: 458.33
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 230.57
- LogP: -4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.18

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

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

## Query Molecule B
- Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](Cn3cc(CP(=O)([O-])O)nn3)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL4203821
- Molecule type: Small molecule
- Molecular weight: 442.33
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 221.34
- LogP: -3.91
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Half-maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin receptor in rat pancreatic tissue
- Target name: Cholecystokinin receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL47593
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.55
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccccc2)CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL295203
- Molecule type: Small molecule
- Molecular weight: 394.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human T47D cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)S/C1=C\c1c[nH]c2ccc(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL4161864
- Molecule type: Small molecule
- Molecular weight: 339.24
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.89
- LogP: 3.42
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11720; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1
- Properties:
- ChEMBL ID: CHEMBL1910509
- Molecule type: Small molecule
- Molecular weight: 244.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.96
- LogP: 2.49
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.71