jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: KI_MICROM
- Label type: binary
- Binary semantics: activity
- Target name: fMet-Leu-Phe receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1455051
- Molecule type: Small molecule
- Molecular weight: 425.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.37
- LogP: 3.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- 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 KI_MICROM; relation >; value 44.3; units um; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(CNC(=O)Cn2c(=O)sc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL1535674
- Molecule type: Small molecule
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.56
- LogP: 2.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative chronotropic activity in Wistar rat neonatal cardiomyocytes assessed as decrease in basal beating rate after 7 mins by inverted microscopic method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCc1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL4463477
- Molecule type: Unknown
- Molecular weight: 378.52
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.66
- LogP: 2.45
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.15; units nM; pChEMBL 8.94

## Query Molecule B
- Canonical SMILES: CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4473988
- Molecule type: Unknown
- Molecular weight: 356.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.73
- LogP: 2.02
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC 43300 infected in Galleria mellonella larvae assessed as increase in larvae survival at 50 mg/kg measured up to 72 hrs post-infection
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4286784
- Molecule type: Unknown
- Molecular weight: 1620.69
- Heavy atoms: 115
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 702.02
- LogP: -5.62
- Rotatable bonds: 35
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## 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: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2NC)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4471589
- Molecule type: Unknown
- Molecular weight: 1634.72
- Heavy atoms: 116
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 688.03
- LogP: -5.16
- Rotatable bonds: 36
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIA Paca-2 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6 (unknown origin) using bufuralol substrate
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
- Properties:
- ChEMBL ID: CHEMBL3325537
- Molecule type: Small molecule
- Molecular weight: 515.01
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.42
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ncns1)c1cc(F)c(OC[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3325526
- Molecule type: Small molecule
- Molecular weight: 500.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.21
- LogP: 4.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of dnaJ RNA expression in Mycobacterium tuberculosis H37Rv ATCC 27294 at 2 to 10 ug/ml after 6 hrs by microarray analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CSSc1cccc[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL538132
- Molecule type: Small molecule
- Molecular weight: 173.26
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.94
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- 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: CC1=CC(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL590
- Preferred name: MENADIONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 172.18
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.01
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human CEM-T4 cells assessed as cell viability at 200 uM after 7 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CEM-T4
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)Nc3ccncc3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1830974
- Molecule type: Small molecule
- Molecular weight: 423.33
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 184.3
- LogP: 1.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## 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: Nc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL284348
- Preferred name: DALFAMPRIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 94.12
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 0.66
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
- Assay tissue: Brain
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nnc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1
- Properties:
- ChEMBL ID: CHEMBL18832
- Molecule type: Small molecule
- Molecular weight: 286.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.36
- LogP: 2.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Cc1c(C)c2ccc(OCc3nc(C(C)C)no3)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL18327
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.36
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c mouse assessed as adverse effects at 100 mg/kg, iv qd administered as bolus for 5 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)[S-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2171637
- Molecule type: Small molecule
- Molecular weight: 578.78
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 43.4
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.28

## 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: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C(/C)C(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2171645
- Molecule type: Small molecule
- Molecular weight: 614.72
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.6
- LogP: 0.88
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.3

## 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: Cytotoxicity against human PC3 cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)CCc1ccc(c(O)c1)Oc1cccc(c1)CC2
- Properties:
- ChEMBL ID: CHEMBL3221388
- Molecule type: Small molecule
- Molecular weight: 438.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 6.87
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7980; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: COc1ccc(O)c2c1Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3221389
- Molecule type: Small molecule
- Molecular weight: 454.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 6.57
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MCF7 cells assessed as decrease in number of cells relative to control
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCc2cc3c(=O)n(-c4ccc(Cl)cc4)c(-c4ccccc4)c(-c4ccccc4)c3cc2N1
- Properties:
- ChEMBL ID: CHEMBL215800
- Molecule type: Small molecule
- Molecular weight: 477.95
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.13
- LogP: 6.61
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.31

## 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: COc1ccc(-n2c(-c3ccccc3)c(-c3ccccc3)c3cc4c(cc3c2=O)C(c2ccccc2)NC(=O)N4)cc1
- Properties:
- ChEMBL ID: CHEMBL379708
- Molecule type: Small molecule
- Molecular weight: 549.63
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.36
- LogP: 7.56
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-, mefloquine-, pyrimethamine-,atovaquone-resistant ring stage Plasmodium falciparum TM90-C2B infected in human A positive erythrocytes after 72 hrs by SYBR green 1-based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCc1c(C)[nH]c2cc(OCCCO)c(Cl)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1939144
- Molecule type: Small molecule
- Molecular weight: 295.77
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.32
- LogP: 2.81
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 776; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CCc1c(C)[nH]c2cc(OCCOc3ccccc3)c(C)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1939141
- Molecule type: Small molecule
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in MeCN at room temperature after 21 days by LC/MS analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnc(N2CC(NC(=O)NS(=O)(=O)c3ccccc3)C2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2402256
- Molecule type: Small molecule
- Molecular weight: 438.89
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.7
- LogP: 1.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.66

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

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

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2402253
- Molecule type: Small molecule
- Molecular weight: 487.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.91
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards thrombin was evaluated
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
- Properties:
- ChEMBL ID: CHEMBL287614
- Molecule type: Small molecule
- Molecular weight: 474.59
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 150.38
- LogP: 0.82
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: Cc1ccc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CC[C@H](N)CC1
- Properties:
- ChEMBL ID: CHEMBL424545
- Molecule type: Small molecule
- Molecular weight: 396.54
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.15
- LogP: 2.45
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c mouse assessed as effect on CRE level at 500 to 1000 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)c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3410117
- Molecule type: Small molecule
- Molecular weight: 316.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.71
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## 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: COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1586201
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.93
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0