jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Mycobacterium avium
- Target type: ORGANISM
- Target organism: Mycobacterium avium

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL103356
- Preferred name: 3-AMINO- 3-DEOXYTHYMIDINE
- Molecule type: Small molecule
- Molecular weight: 241.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.34
- LogP: -1.55
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c2c(=O)n(CCCN3CCN(c4cccc(Cl)c4)CC3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL2419964
- Molecule type: Small molecule
- Molecular weight: 416.98
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.37
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for the hotplate analgesic activity; IA=inactive
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL92403
- Molecule type: Small molecule
- Molecular weight: 359.55
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.46
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.53

## 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 ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCN1CCC(C(=O)CC)(c2cccc(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL90632
- Molecule type: Small molecule
- Molecular weight: 373.58
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.85
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to SARS-CoV-2 PLpro assessed as covalent bond formation at 10 uM incubated for 1 hr by SDS-PAGE analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[S+]1CC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCc2cccc(c2)C1
- Properties:
- ChEMBL ID: CHEMBL5089223
- Molecule type: Unknown
- Molecular weight: 625.8
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 241.62
- LogP: -2.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.54
- QED: 0.08

## 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: CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@H]1CSCc2cccc(c2)C[S+](C)CC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5086190
- Molecule type: Unknown
- Molecular weight: 952.19
- Heavy atoms: 65
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 358.02
- LogP: -3.01
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.61
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Cc1ccc(COC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4300553
- Molecule type: Small molecule
- Molecular weight: 625.64
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 214.32
- LogP: 3.73
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1220; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4285001
- Molecule type: Small molecule
- Molecular weight: 660.67
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 211.91
- LogP: 3.25
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Exosome RNA helicase MTR4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 385.27; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human DU145 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(c3oc(C(=O)c4ccccc4)cc13)C(=O)c1c(O)cccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3597302
- Molecule type: Small molecule
- Molecular weight: 382.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.58
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.46

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc2c(c3oc(=O)c(-c4ccccc4)cc13)C(=O)c1c(OC(C)C)cccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3597294
- Molecule type: Small molecule
- Molecular weight: 424.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 5.33
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at human EP2 receptor overexpressed in human ECV304 cells
- Assay organism: Homo sapiens
- Assay cell type: ECV-304
- Target name: Prostaglandin E2 receptor EP2 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-n2ccc3ccc(Cl)cc32)cc2c1OCCN(Cc1cccnc1)C2
- Properties:
- ChEMBL ID: CHEMBL3586343
- Molecule type: Small molecule
- Molecular weight: 419.91
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.52
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## 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: COc1cc(-n2cc(Cl)c3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
- Properties:
- ChEMBL ID: CHEMBL3586340
- Molecule type: Small molecule
- Molecular weight: 419.91
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.52
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of CYP in human liver microsomes by mass spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CNc1nc(Nc2cnn(C3COC3)c2C)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3122120
- Molecule type: Small molecule
- Molecular weight: 328.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.89
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.9

## 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: CNc1nc(Nc2cnn(C3CCN(C4COC4)CC3)c2C)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3122122
- Molecule type: Small molecule
- Molecular weight: 411.43
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.13
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for mitogenic stimulation against Swiss 3T3 murine fibroblast cells.
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(C)C)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL440986
- Molecule type: Small molecule
- Molecular weight: 1033.27
- Heavy atoms: 73
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 349.04
- LogP: 0.16
- Rotatable bonds: 28
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL274874
- Molecule type: Protein
- Molecular weight: 991.19
- Heavy atoms: 70
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 349.04
- LogP: -0.87
- Rotatable bonds: 28
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Allosteric binding affinity to human CK2alpha (1 to 335 residues) at 300 uM secs by ITC assay
- Assay organism: Homo sapiens
- Target name: Casein kinase II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4520531
- Molecule type: Unknown
- Molecular weight: 362.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL1617004
- Molecule type: Small molecule
- Molecular weight: 297.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.06
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(c1ccccc1)c1ncnc2ccc(N/N=N/Cc3ccccn3)cc12
- Properties:
- ChEMBL ID: CHEMBL137635
- Molecule type: Small molecule
- Molecular weight: 369.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.66
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64090; units nM; pChEMBL 4.19
- type IC50; relation =; value 39420; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: CNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL209343
- Molecule type: Small molecule
- Molecular weight: 284.75
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
- Properties:
- ChEMBL ID: CHEMBL197185
- Molecule type: Small molecule
- Molecular weight: 817.04
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 191.32
- LogP: 4.47
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.13; units nM; pChEMBL 9.89

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
- Properties:
- ChEMBL ID: CHEMBL381874
- Molecule type: Small molecule
- Molecular weight: 925.14
- Heavy atoms: 68
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 237.33
- LogP: 4.28
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against Trypanosoma cruzi infected CD1 mouse assessed as effect on kidney histology at 300 mg/kg, ip
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: [O-][n+]1onc2ccc(/C=C/c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL450845
- Molecule type: Small molecule
- Molecular weight: 238.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.97
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL290960
- Preferred name: NIFURTIMOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.3
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 106.02
- LogP: 0.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Staphylococcus delphini
- Target type: ORGANISM
- Target organism: Staphylococcus delphini

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)/C(=C/c4ccccc4)NC3=O)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5277104
- Molecular weight: 480.49
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.44
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.21

## 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: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5280804
- Molecular weight: 521.54
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 190.23
- LogP: 1.63
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: A2780/Taxol
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4743412
- Molecule type: Unknown
- Molecular weight: 378.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.45

## 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: CCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(C(C)(C)C)cc3)c2o1
- Properties:
- ChEMBL ID: CHEMBL4747154
- Molecule type: Unknown
- Molecular weight: 394.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 20s proteasome subunit beta-1c in human RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL3319604
- Molecule type: Small molecule
- Molecular weight: 611.69
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 185.97
- LogP: 2.53
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL3319593
- Molecule type: Protein
- Molecular weight: 535.65
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 185.97
- LogP: 1.36
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.43