jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human SW620 cells assessed as effect on cell confluence level at 0.12 to 3.33 ug/ml incubated up to 84 hrs and measured every 1 hr by phase contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4ccc(F)c(Br)c4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4559686
- Molecule type: Unknown
- Molecular weight: 623.87
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.6
- LogP: 7.99
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.17

## 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: COc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4ccc(F)c(Br)c4)cc3F)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4592677
- Molecule type: Unknown
- Molecular weight: 641.86
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.6
- LogP: 8.13
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA2
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C2
- Properties:
- ChEMBL ID: CHEMBL184361
- Molecule type: Small molecule
- Molecular weight: 406.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 89.26
- LogP: 1.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.7; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: CCC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
- Properties:
- ChEMBL ID: CHEMBL204740
- Molecule type: Small molecule
- Molecular weight: 268.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 89.26
- LogP: 0.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: rhinovirus B91
- Target type: ORGANISM
- Target organism: rhinovirus B91

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
- Properties:
- ChEMBL ID: CHEMBL5618151
- Molecular weight: 440.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.59
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in young Olea europaea (olive) plants assessed as reduction in quantum efficiency of photosystem II at 3 kg/ha measured 15 days post dose
- Assay organism: Olea europaea
- Target name: Olea europaea
- Target type: ORGANISM
- Target organism: Olea europaea

## Reference Molecule A
- Canonical SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL1888237
- Preferred name: Terbuthylazine
- Molecule type: Small molecule
- Molecular weight: 229.72
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 2.17
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.83

## 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: O=C(O)CNCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL95764
- Preferred name: GLYPHOSATE
- Molecule type: Small molecule
- Molecular weight: 169.07
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 106.86
- LogP: -1.2
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in food intake in Wistar rat at 10 mg/kg, ip after 1440 mins
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
- Properties:
- ChEMBL ID: CHEMBL574046
- Molecule type: Small molecule
- Molecular weight: 468.94
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.85
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.41

## 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: Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
- Properties:
- ChEMBL ID: CHEMBL410727
- Molecule type: Small molecule
- Molecular weight: 522.26
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.85
- LogP: 7.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL4741060
- Molecule type: Unknown
- Molecular weight: 451.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.91
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2630; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CCn1nc(C2(C)CC2)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
- Properties:
- ChEMBL ID: CHEMBL4749020
- Molecule type: Unknown
- Molecular weight: 435.56
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 82.68
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in solid state
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC[N+](/C=C/C(=O)OC)(CC)CC.O=[N+]([O-])c1ccc(/N=N/[N-]c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4096262
- Molecule type: Small molecule
- Molecular weight: 608.5
- Heavy atoms: 42
- Hydrogen bond acceptors: 8
- TPSA: 151.4
- LogP: 7.79
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.05

## 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)/C=C/[N+](CC)(CC)CC.O=[N+]([O-])c1ccc(/N=N/[N-]c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4079764
- Molecule type: Small molecule
- Molecular weight: 622.52
- Heavy atoms: 43
- Hydrogen bond acceptors: 8
- TPSA: 151.4
- LogP: 8.18
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP-8 (21 to 467 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: NS0
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL5436337
- Molecular weight: 421.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.39
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- 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 = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCCCCCCCCCN=[N+]=[N-])[C@@H](C(=O)O)C(C)C)cc3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL5413782
- Molecular weight: 630.84
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 162.36
- LogP: 8.08
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Immunosuppressive activity in LPS-activated B lymphocyte assessed as inhibition of lymphoproliferation after 3 days by beta-scintillation counting
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.3; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(CO[N+](=O)[O-])cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL557919
- Molecule type: Small molecule
- Molecular weight: 552.61
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 126.23
- LogP: 4.59
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cells after 2 hrs by luminometry
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn32)C1
- Properties:
- ChEMBL ID: CHEMBL1667935
- Molecule type: Small molecule
- Molecular weight: 440.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.22
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

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

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

## Query Molecule B
- Canonical SMILES: C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)ncnn32)C1
- Properties:
- ChEMBL ID: CHEMBL1688359
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.22
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2cc(-c3nn(C(C)C)c(N)c3C(N)=O)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL3770142
- Molecule type: Small molecule
- Molecular weight: 339.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.05
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: CC(C)(C)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
- Properties:
- ChEMBL ID: CHEMBL3770313
- Molecule type: Small molecule
- Molecular weight: 365.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.05
- LogP: 3.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against p53-deficient human HCT-116 cells assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5176963
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.73
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33.1; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5184353
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.73
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against coagulation factor VIIa
- Target name: Coagulation factor VII
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL282830
- Molecule type: Small molecule
- Molecular weight: 548.72
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 153.46
- LogP: 1.86
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## 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: N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN21)C(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL27852
- Molecule type: Small molecule
- Molecular weight: 547.73
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 150.22
- LogP: 2.79
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Sprague-Dawley rat at 30 mg/kg, po after 4 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(O)CNC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3740893
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## 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(=O)OC(C)CNC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3740898
- Molecule type: Small molecule
- Molecular weight: 247.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 1.77
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MDA-MB-361 cells assessed as little increase in G1 phase at 5 micromol/L incubated for 12 hrs by FACS analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-361
- Target name: MDA-MB-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL573339
- Preferred name: PI-103
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.51
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## 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: CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL601661
- Molecule type: Small molecule
- Molecular weight: 519.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.66
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug degradation
- Label type: binary
- Binary semantics: activity
- Assay description: Drug degradation in DMSO
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Nc1nc(S)[nH]c(=O)c1N
- Properties:
- ChEMBL ID: CHEMBL2151968
- Molecule type: Small molecule
- Molecular weight: 158.19
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.79
- LogP: -0.78
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## 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 Drug degradation; comment Active

## Query Molecule B
- Canonical SMILES: Nc1c[nH]c(=O)nc1N
- Properties:
- ChEMBL ID: CHEMBL2151971
- Molecule type: Small molecule
- Molecular weight: 126.12
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.79
- LogP: -1.07
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1