jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: HD-MY-Z
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 272.79; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL554
- Preferred name: LAPATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.07
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.35
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carnitine O-palmitoyltransferase 1, muscle isoform
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)C[C@H](N)CC(=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2114397
- Molecule type: Small molecule
- Molecular weight: 160.22
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.15
- LogP: -1.84
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27300; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: CCCCCCCCOC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3559498
- Molecule type: Small molecule
- Molecular weight: 316.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.46
- LogP: 1.29
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity (in vitro) towards human Coagulation factor X was determined at 10 mg/kg peroral dose
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)C(=O)C3)ccc12
- Properties:
- ChEMBL ID: CHEMBL158933
- Molecule type: Small molecule
- Molecular weight: 487.99
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.49
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO
- Properties:
- ChEMBL ID: CHEMBL157813
- Molecule type: Small molecule
- Molecular weight: 505.02
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.74
- LogP: 2.93
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of p53+, pRb+ human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL258765
- Preferred name: FASCAPLYSIN CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 306.75
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 0.15
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 690; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL213805
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.1
- LogP: 5.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Morganella morganii WS 462403 nitroreductase assessed as fluorescent colonies after 24 hrs by fluorescence staining
- Assay organism: Morganella morganii
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(F)cc1-c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1774679
- Molecule type: Small molecule
- Molecular weight: 258.21
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.17
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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=[N+]([O-])c1ccccc1-c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1774677
- Molecule type: Small molecule
- Molecular weight: 240.22
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.17
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Fusarium moniliforme at 100 ug/ml after 48 hrs by agar well diffusion method
- Assay organism: Fusarium verticillioides
- Target name: Fusarium verticillioides
- Target type: ORGANISM
- Target organism: Fusarium verticillioides

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc(N/N=C/c3ccncc3)sc12
- Properties:
- ChEMBL ID: CHEMBL4063656
- Molecule type: Small molecule
- Molecular weight: 268.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/Nc2nc3cccc(C)c3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4089654
- Molecule type: Small molecule
- Molecular weight: 297.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.51
- LogP: 4.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photo-activated binding affinity to A-F-C/T-C-G duplex DNA (unknown origin) at 100 uM measured for 24 hrs by HPLC analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCNCCCNCCCn1cnc2c(=S)[nH]c(N)nc21
- Properties:
- ChEMBL ID: CHEMBL4577992
- Molecule type: Unknown
- Molecular weight: 338.49
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 122.6
- LogP: 0.38
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.3

## 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: NCCCNCCCNCCCCCn1cnc2c(=S)[nH]c(N)nc21
- Properties:
- ChEMBL ID: CHEMBL4454753
- Molecule type: Unknown
- Molecular weight: 366.54
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 122.6
- LogP: 1.16
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Inhibition of cytochromes P450 (CYPs) 2C9, 2D6 and 3A4 was assessed using human liver microsomes and CYP-selective substrate metabolism reactions. 50 μl incubations were made up containing (finally) 0.2 mg/ml pooled human liver microsomes, 5 μM substrate (diclofenac for CYP2C9 [4' hydroxylase], dextromethorphan for CYP2D6 [O-demethylase] or midazolam for CYP3A4 [1' hydroxylase]), 0.25 μl, DMSO containing test inhibitor and NADPH regenerating system. Test inhibitor concentrations of 50, 16.7, 5.6, 1.9, 0.6 and 0.2 μM were assessed in singlicate. Incubations were prewarmed to 37° C. for 10 minutes before initiation by addition of NADPH regenerating system. Incubations were quenched after 5 minutes (20 minutes for dextromethorphan) by addition of 50 μl cold acetonitrile containing 20 ng/ml 4-OH-diclofenac-13C6, 20 ng/mL dextrorphan-D3 and 20 ng/mL 1-OH-midazolam-D4. Quenched incubates were stored at -20° C. for at least 1 hour before centrifugation (20,000xg, 20 minutes). Supernatants were removed and diluted 1:1 with water prior to analysis using a RapidFire sample injector system and API4000 mass spectrometer.
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(c2cc(Nc3cc(Cl)cc4cc(Cl)cnc34)ccc2F)COCC(N)=N1
- Properties:
- ChEMBL ID: CHEMBL3969614
- Molecule type: Small molecule
- Molecular weight: 419.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.53
- LogP: 5.03
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4500; units nM; pChEMBL 5.35; comment 359413

## Query Molecule B
- Canonical SMILES: Cn1nc(Nc2ccc(F)c([C@@]3(C)COCC(N)=N3)c2)c2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL4111354
- Molecule type: Small molecule
- Molecular weight: 387.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.46
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte mu calpain
- Assay organism: Homo sapiens
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](/C=N/NC(=O)CN(C)C)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL288882
- Molecule type: Small molecule
- Molecular weight: 471.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.97
- LogP: 1.32
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL209457
- Molecule type: Small molecule
- Molecular weight: 471.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.44
- LogP: 2.14
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells assessed as decrease in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1c2c(cc3c1OCO3)[C@@H](c1ccc3c(c1)OCO3)[C@@H]1C(=O)OC[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL3939719
- Molecule type: Small molecule
- Molecular weight: 382.37
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12940; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3930703
- Molecule type: Small molecule
- Molecular weight: 398.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic activity against human HepG2 cells assessed as cell growth inhibition 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(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(CCCC)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3613651
- Molecule type: Small molecule
- Molecular weight: 621.91
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.31
- LogP: 8.27
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49800; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(-c7ccc([N+](=O)[O-])cc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3613657
- Molecule type: Small molecule
- Molecular weight: 686.89
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 137.45
- LogP: 8.51
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human HeLa cells at 5 uM using FITC-labeled compound after 2 hrs at 310 K by trypan blue-fluorescence based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL4211248
- Molecule type: Unknown
- Molecular weight: 1890.16
- Heavy atoms: 134
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 23
- TPSA: 692.73
- LogP: -4.37
- Rotatable bonds: 44
- Ring count: 7
- Aromatic rings: 4
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4216209
- Molecule type: Unknown
- Molecular weight: 1598.85
- Heavy atoms: 113
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 20
- TPSA: 619.93
- LogP: -3.4
- Rotatable bonds: 49
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## 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: Cytotoxicity against human PC-3 cells assessed as reduction in cell growth incubated for 48 hrs by CCK-8 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: COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL3884139
- Molecule type: Small molecule
- Molecular weight: 411.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.1
- LogP: 1.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6560; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OC
- Properties:
- ChEMBL ID: CHEMBL5558478
- Molecular weight: 493.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.24
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as inhibition of cell proliferation incubated for 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)ccc1C
- Properties:
- ChEMBL ID: CHEMBL5406096
- Molecular weight: 482.59
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 102.07
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9130; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc(-c3cccc(O)c3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5395799
- Molecular weight: 415.5
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 93.2
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug conversion in PBS at pH 7.4 assessed as drug hydrolysis by measuring stachydrine release at 3 to 20 hrs
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)C1CCC[N+]1(C)C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5634032
- Molecular weight: 404.08
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.25
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.22

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

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

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCOC(=O)C1CCC[N+]1(C)C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5631459
- Molecular weight: 347.97
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 1.69
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1