jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug localization in cytoplasm of human DM1-patient derived myotubes by live-cell fluorescence microscopy
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(CCCCN(C)C(=O)CCCOc1cccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)c1)CC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4645041
- Molecule type: Unknown
- Molecular weight: 1428.72
- Heavy atoms: 105
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 17
- TPSA: 346.25
- LogP: 6.95
- Rotatable bonds: 31
- Ring count: 12
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## 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: CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc(OCCCC(=O)N(C)CCCCN(CC(N)=O)C(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@@H]7C[C@@H](O)CN7C(=O)CCCOc7cccc(-c8nc9ccc(-c%10nc%11ccc(N%12CCN(C)CC%12)cc%11[nH]%10)cc9[nH]8)c7)c6)nc5c4)nc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4645410
- Molecule type: Unknown
- Molecular weight: 1596.86
- Heavy atoms: 117
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 21
- TPSA: 392.01
- LogP: 4.78
- Rotatable bonds: 27
- Ring count: 16
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver cathepsin L assessed as inhibition constant using Z-Phe-Arg-AMC as substrate measured every 5 mins for 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)C1OC1C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL4443064
- Molecule type: Unknown
- Molecular weight: 468.52
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 253.58
- LogP: -2.06
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cn(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C2OC2C(=O)O)nn1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4588311
- Molecule type: Unknown
- Molecular weight: 2296.62
- Heavy atoms: 162
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 35
- TPSA: 945.47
- LogP: -10.91
- Rotatable bonds: 66
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Hs-578T cells assessed as increase in BAD protein expression at IC50 measured after 24 to 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Hs-578T
- Target name: Hs-578T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(-c2ccccc2)nc2c1Cc1cc(Br)ccc1O2
- Properties:
- ChEMBL ID: CHEMBL5426407
- Molecular weight: 355.19
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.9
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## 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: COc1cccc(-c2nc3c(c(=O)[nH]2)Cc2cc(Cl)ccc2O3)c1
- Properties:
- ChEMBL ID: CHEMBL5398888
- Molecular weight: 340.77
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.21
- LogP: 3.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Hepatitis C polymerase.
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus genotype 1a (isolate 1) (HCV)

## Reference Molecule A
- Canonical SMILES: CC(C)N(C(=O)C1CCCCC1)c1cc(-c2ccccc2)sc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL353754
- Molecule type: Small molecule
- Molecular weight: 371.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)N(C)c2cc(-c3ccccc3)sc2C(=O)O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL167707
- Molecule type: Small molecule
- Molecular weight: 365.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha3/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2024094
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.38
- LogP: 1.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CNC(=O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2024089
- Molecule type: Small molecule
- Molecular weight: 305.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 1.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Schnurri-3 Inhibitors: specific inducers of adult bone formation Measured in Cell-Based System Using Plate Reader - 2134-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4
- Properties:
- ChEMBL ID: CHEMBL1721226
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## 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 AC50; relation <; value 260; units nM; comment active

## Query Molecule B
- Canonical SMILES: Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1555935
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.68
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
- Assay organism: Homo sapiens
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3298213
- Molecule type: Small molecule
- Molecular weight: 478.59
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 128.87
- LogP: 3.69
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6.31; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCOCC5)cc4)cc3)ccc(O)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3298831
- Molecule type: Small molecule
- Molecular weight: 544.65
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 119.08
- LogP: 3.55
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: Cc1cc(Br)ccc1-c1nc2ncccn2c1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5202821
- Molecular weight: 379.26
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 5.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: Brc1ccc(-c2nc3ncccn3c2NC2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5189656
- Molecular weight: 371.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 4.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: -Log KB
- Label type: binary
- Binary semantics: activity
- Target name: Cysteinyl leukotriene receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCc1ccccc1C(SCCCC(=O)O)SCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL36524
- Molecule type: Small molecule
- Molecular weight: 496.78
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 8.34
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.12

## 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 -Log KB; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)CCSC(SCCC(=O)O)c1ccccc1OCCCC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL35342
- Molecule type: Small molecule
- Molecular weight: 440.63
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.84
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)c(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3739528
- Molecule type: Small molecule
- Molecular weight: 741.93
- Heavy atoms: 55
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 108.87
- LogP: 9.2
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.05

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/C[C@H]1[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2
- Properties:
- ChEMBL ID: CHEMBL4446297
- Molecule type: Unknown
- Molecular weight: 324.33
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 2.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Neuronal voltage-dependent calcium channel (VDCC) inhibitory activity determined in rat cortical synaptosomes
- Assay tissue: Brain
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)C(C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL172832
- Molecule type: Small molecule
- Molecular weight: 430.6
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.29
- LogP: 4.45
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7700; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: COc1ccc(OCCN2CCN(CCCC(C#N)(c3ccccc3)C(C)C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL366351
- Molecule type: Small molecule
- Molecular weight: 435.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.73
- LogP: 4.59
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of conatumumab-induced XIAP degradation in human LOX cells xenografted in mouse at 200 mg/kg, po after 8 hrs by Western blotting analysis
- Assay organism: Mus musculus
- Assay cell type: LOX
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
- Properties:
- ChEMBL ID: CHEMBL2431755
- Molecule type: Small molecule
- Molecular weight: 625.13
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 132.41
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## 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: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2431768
- Preferred name: LCL-161
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.4
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse xenografted with human VCaP cells assessed as weight loss at 30 mg/kg, po qd administered for 40 days relative to control
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## 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: Cc1ccc(-c2c(C)noc2C)cc1Nc1ccc(C#N)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4441215
- Molecule type: Unknown
- Molecular weight: 337.81
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.85
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Lactoylglutathione lyase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C/C(=C\c1cc(Br)c2c(c1)OCO2)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL4852940
- Molecule type: Unknown
- Molecular weight: 418.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.65
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=C(O)C/C(=C\c1ccc(CC(=O)O)cc1)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL4877301
- Molecule type: Unknown
- Molecular weight: 353.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.49
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against mouse MC4R expressed in HEK293 cells assessed as NDP-MSH-stimulated cAMP accumulation incubated for 2 hrs by alphascreen assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL3799408
- Molecule type: Small molecule
- Molecular weight: 1054.22
- Heavy atoms: 76
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 360.98
- LogP: -0.14
- Rotatable bonds: 36
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4.07; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL103817
- Molecule type: Protein
- Molecular weight: 735.85
- Heavy atoms: 54
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 268.36
- LogP: 0.57
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.09