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: Antiproliferative activity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1OC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL2326109
- Molecule type: Small molecule
- Molecular weight: 573.73
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.25
- LogP: 5.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1OCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL2326107
- Molecule type: Small molecule
- Molecular weight: 547.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.25
- LogP: 5.28
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat liver
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c(O)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL476262
- Molecule type: Small molecule
- Molecular weight: 361.33
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 131.27
- LogP: -2.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.3

## 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: Nc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c(O)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL476673
- Molecule type: Small molecule
- Molecular weight: 322.3
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.48
- LogP: -2.93
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)NCc3cn(-c4ccccc4F)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4527184
- Molecule type: Unknown
- Molecular weight: 662.89
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.5
- LogP: 5.98
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5240; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)NCc3cn(-c4ccccc4Cl)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4546759
- Molecule type: Unknown
- Molecular weight: 679.35
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.5
- LogP: 6.5
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of cell membrane morphology in Staphylococcus aureus assessed as loss of intact cell morphology at 2 times MIC measured after 0.5 to 2 hrs by SEM analysis
- Assay organism: Staphylococcus aureus
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5555370
- Molecular weight: 1514.82
- Heavy atoms: 110
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 15
- TPSA: 638.69
- LogP: -1.24
- Rotatable bonds: 45
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.39
- 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: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5557728
- Molecular weight: 1514.82
- Heavy atoms: 110
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 15
- TPSA: 638.69
- LogP: -1.24
- Rotatable bonds: 45
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL52229
- Preferred name: OSTHOLE
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24800; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccccc3)nn2)c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL3319094
- Molecule type: Small molecule
- Molecular weight: 419.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.47
- LogP: 4.46
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC8 (unknown origin) using R-H-K(Ac)-K(Ac)-AFC as fluoregenic substrate by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: O=C(CCCCCN1C(=O)c2ccccc2/C=C\c2ccccc21)NO
- Properties:
- ChEMBL ID: CHEMBL5619897
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Streptococcus pyogenes
- Target type: ORGANISM
- Target organism: Streptococcus pyogenes

## Reference Molecule A
- Canonical SMILES: CCCCC(CC(=O)NO)[S+]([O-])c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL75433
- Molecule type: Small molecule
- Molecular weight: 269.37
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.39
- LogP: 2.25
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL263501
- Molecule type: Small molecule
- Molecular weight: 285.37
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 1.91
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL5076728
- Molecule type: Unknown
- Molecular weight: 451.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.89
- LogP: 4.01
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2080; units nM; pChEMBL 5.68

## 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: 0.3

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for binding affinity towards dopamine transporter in rat caudate putamen
- Assay tissue: Caudate-putamen
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=Nc1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I
- Properties:
- ChEMBL ID: CHEMBL3084932
- Molecule type: Small molecule
- Molecular weight: 628.51
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.23
- LogP: 8.64
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 159; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: Nc1ccc(CCCCN2[C@@H]3CC[C@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL3084929
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.49
- LogP: 6.67
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in NIH Swiss mouse erythrocytes assessed as hemolytic activity up to 500 uM incubated for 60 mins
- Assay organism: Mus musculus
- Assay cell type: Erythrocyte
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3914469
- Molecule type: Protein
- Molecular weight: 1245.58
- Heavy atoms: 86
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 410.08
- LogP: -1.74
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## 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](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3945102
- Molecule type: Protein
- Molecular weight: 1440.82
- Heavy atoms: 99
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 19
- TPSA: 459.41
- LogP: -1.21
- Rotatable bonds: 38
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CB2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
- Properties:
- ChEMBL ID: CHEMBL113230
- Molecule type: Small molecule
- Molecular weight: 352.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 6.21
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.1; units nM; pChEMBL 8.51

## Query Molecule B
- Canonical SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL266712
- Molecule type: Small molecule
- Molecular weight: 368.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 5.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for anti-HIV -1 Activity in CEM/TK- cell culture,(Human)
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL478007
- Molecule type: Small molecule
- Molecular weight: 567.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 174.68
- LogP: 4.34
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccc(C[C@H](N)C(=O)O)cc3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL344249
- Molecule type: Small molecule
- Molecular weight: 654.64
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 238
- LogP: 3.29
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Palmitoyltransferase ZDHHC20
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCNC(=O)/C=C\C(=O)OCc1cn(CCOCCOCCOCCO)nn1
- Properties:
- ChEMBL ID: CHEMBL5182151
- Molecular weight: 568.76
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 134.03
- LogP: 3.74
- Rotatable bonds: 28
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.09

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCNC(=O)/C=C\C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL5174416
- Molecular weight: 325.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 4.53
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse 3T3 cells after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.Cn1cc2c3cc(Br)ccc3nc-2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1927687
- Molecule type: Small molecule
- Molecular weight: 347.64
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.02
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1970; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: Cc1cc2nc3c4ccccc4n(C)cc-3c2cc1Br.Cl
- Properties:
- ChEMBL ID: CHEMBL1927691
- Molecule type: Small molecule
- Molecular weight: 361.67
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.32
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human A-FABP by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Fatty acid-binding protein, adipocyte
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc2c3c(n(Cc4ccc(C(F)(F)F)cc4)c12)CCCCC3
- Properties:
- ChEMBL ID: CHEMBL514654
- Molecule type: Small molecule
- Molecular weight: 387.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 42.23
- LogP: 5.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2030; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCC3
- Properties:
- ChEMBL ID: CHEMBL459902
- Molecule type: Small molecule
- Molecular weight: 291.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 42.23
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.01