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: The plasma concentration producing half maximal fall in carotid flow in dogs
- Assay organism: Canis lupus familiaris
- Assay tissue: Plasma
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CN1CCC(c2c[nH]c3ccc(-n4cnnc4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL53739
- Molecule type: Small molecule
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.74
- LogP: 2.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.9; units nM; pChEMBL 8.16

## Query Molecule B
- Canonical SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL128
- Preferred name: SUMATRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SNB75 cells assessed as cell growth inhibition after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SNB-75
- Target name: SNB-75
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)NCCN2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4173722
- Molecule type: Small molecule
- Molecular weight: 498.63
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.19
- LogP: 5.67
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: O=C(NCCCl)NCCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21
- Properties:
- ChEMBL ID: CHEMBL1938594
- Molecule type: Small molecule
- Molecular weight: 449.97
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tail-pinch stress-induced feeding behavior in Wistar rat at 5 mL/kg, po dosed 1 or 2 hrs before tail-pinch stimulus
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL3731267
- Molecule type: Small molecule
- Molecular weight: 555.99
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.02
- LogP: 4.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## 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: C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C(=O)N(C)C)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3731809
- Molecule type: Small molecule
- Molecular weight: 565.6
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.54
- LogP: 4.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotection against glutamate-induced excitotoxicity in mouse HT22 cells assessed as increase in cell viability at 1 uM after 24 hrs by optical microscopic assay
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)/C(CCC2C(=O)c3ccccc3C2=O)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4244532
- Molecule type: Small molecule
- Molecular weight: 540.57
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 5.7
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.13

## 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: COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4244099
- Molecule type: Small molecule
- Molecular weight: 452.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 4.29
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus assessed as bacterial growth inhibition in TSB medium supplemented with 1% glucose measured after overnight incubation by CLSI protocol based broth dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4460197
- Molecule type: Unknown
- Molecular weight: 1535.96
- Heavy atoms: 109
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 17
- TPSA: 652.6
- LogP: -2.96
- Rotatable bonds: 50
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4555829
- Molecule type: Unknown
- Molecular weight: 1593.06
- Heavy atoms: 113
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 18
- TPSA: 678.62
- LogP: -2.86
- Rotatable bonds: 54
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC12CCC(=O)C(Cl)=C1c1ccc(O)cc1C2
- Properties:
- ChEMBL ID: CHEMBL379109
- Molecule type: Small molecule
- Molecular weight: 290.79
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CCCCC12CCC(=O)C(C(F)(F)F)=C1c1ccc(O)cc1C2
- Properties:
- ChEMBL ID: CHEMBL208978
- Molecule type: Small molecule
- Molecular weight: 324.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory ativity to reduce cell density by 50% of repair deffective mutant UV-4 cells in 96-well cultures under aerobic conditions
- Assay cell type: UV4
- Target name: UV4
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNc1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12
- Properties:
- ChEMBL ID: CHEMBL103637
- Molecule type: Small molecule
- Molecular weight: 358.83
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.3
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL312249
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.53
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mitochondrial ATP synthase activity in human NCI-H292 cells assessed as decrease in basal oxygen consumption rate at 1 uM at 32 mins followed by addition of FCCP at 87 mins and rotenon /Antimycin A at 135 mins by real-time metabolic flux analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)C[C@@H](C[C@@H](C)/C=C/C=C\C[C@@H]3O[C@@H](C[C@@H]3C)[C@@H](O)C[C@@H]3OC(=O)[C@]1(O)[C@@H]3O)O2
- Properties:
- ChEMBL ID: CHEMBL4104289
- Molecule type: Small molecule
- Molecular weight: 566.69
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 2.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.37

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4085995
- Molecule type: Small molecule
- Molecular weight: 791.08
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.05
- LogP: 5.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from Aplysia californica AchBP S114M, M116L mutant expressed in HEK293S cells by scintillation proximity assay
- Assay organism: Aplysia californica
- Assay cell type: HEK293S
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#C/N=c1\sccn1Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL95352
- Preferred name: THIACLOPRID OLEFIN
- Molecule type: Small molecule
- Molecular weight: 250.71
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.97
- LogP: 2.03
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5.6; units nM; pChEMBL 8.25

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=Nc1cc(C2CC3CCC2N3)cnc1Cl
- Properties:
- ChEMBL ID: CHEMBL55716
- Preferred name: AZIDOEPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 249.7
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.68
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thymidine phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4129729
- Molecule type: Small molecule
- Molecular weight: 567.43
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.96
- LogP: 8.26
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.17

## 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 IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CCOc1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3087288
- Molecule type: Small molecule
- Molecular weight: 288.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.18
- LogP: 2.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against thymidylate Synthase from human recombinant sources
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(Sc2ccncc2)C2C(=O)NC(N)=NC2N1
- Properties:
- ChEMBL ID: CHEMBL138500
- Molecule type: Small molecule
- Molecular weight: 275.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.4
- LogP: 0.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL422395
- Molecule type: Small molecule
- Molecular weight: 477.48
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 178.71
- LogP: 1.19
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit MB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
- Properties:
- ChEMBL ID: CHEMBL4799302
- Molecule type: Unknown
- Molecular weight: 675.8
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 164.04
- LogP: 4.33
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: COC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL4744941
- Molecule type: Unknown
- Molecular weight: 563.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.97
- LogP: 3.66
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by fluorescence assay
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1NC(=O)c2coc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](C)NC(=O)c2csc1n2
- Properties:
- ChEMBL ID: CHEMBL575440
- Preferred name: AERUCYCLAMIDE C
- Molecule type: Small molecule
- Molecular weight: 516.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 147.81
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.57

## 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 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H]([C@@H](C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]2N=C1O[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL520774
- Preferred name: AERUCYCLAMIDE B
- Molecule type: Small molecule
- Molecular weight: 532.69
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 134.67
- LogP: 3.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as nuclear condensation at 1 uM after 24 hrs by Hoechst staining
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3287797
- Molecule type: Small molecule
- Molecular weight: 536.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.42
- LogP: 5.2
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.24

## 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: COc1cc(Nc2ncccc2C(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3287799
- Molecule type: Small molecule
- Molecular weight: 536.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.42
- LogP: 5.2
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Vicia faba assessed as inhibition of 1 mM of [U-14C]theronine uptake in mesophyll after 1 hr by autoradiographic analysis relative to untreated control
- Assay organism: Vicia faba
- Target name: Vicia faba
- Target type: ORGANISM
- Target organism: Vicia faba

## Reference Molecule A
- Canonical SMILES: Nc1ccc(OCC(=O)NCCCC[C@H](N)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2253498
- Preferred name: L-LYSINE-4-AMINOPHENOXYACETIC ACID
- Molecule type: Small molecule
- Molecular weight: 295.34
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 127.67
- LogP: 0.35
- Rotatable bonds: 9
- 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: 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: N[C@@H](CCCCNC(=O)COc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2253493
- Preferred name: L-LYSINE-PHENOXYACETIC ACID
- Molecule type: Small molecule
- Molecular weight: 280.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 0.76
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1