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: Antiproliferative activity against human CAL-51 cells assessed as inhibition of cell proliferation measured after 3 days by Cell Titer-Glo luminescence based assay
- Assay organism: Homo sapiens
- Assay cell type: CAL-51
- Target name: CAL-51
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL5081270
- Molecule type: Unknown
- Molecular weight: 661.86
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 106.58
- LogP: 6.09
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- 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; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
- Properties:
- ChEMBL ID: CHEMBL5091689
- Molecule type: Unknown
- Molecular weight: 664.82
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 136.54
- LogP: 4.7
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Irreversible inhibition of EGFR autophosphorylation in human A431 cells at 1 uM incubated for 1 hr prior to EGF addition measured after 15 mins by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
- Properties:
- ChEMBL ID: CHEMBL2441565
- Molecule type: Small molecule
- Molecular weight: 441.89
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.59
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL31965
- Preferred name: CANERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: DNA replication licensing factor MCM4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21
- Properties:
- ChEMBL ID: CHEMBL3218576
- Preferred name: COPANLISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 480.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 139.79
- LogP: 0.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
- Properties:
- ChEMBL ID: CHEMBL1944698
- Preferred name: ZOTIRACICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 372.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.28
- LogP: 4.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPK in rat liver assessed as SAMS peptide phosphorylation
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c(C#N)c(N)c2c(-c3ccc(Br)cc3)csc21
- Properties:
- ChEMBL ID: CHEMBL397213
- Molecule type: Small molecule
- Molecular weight: 360.24
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.81
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## 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: COc1c(C#N)c(=O)[nH]c2scc(-c3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL395024
- Molecule type: Small molecule
- Molecular weight: 282.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.88
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from mouse spinal cord MOP measured after 60 mins by liquid scintillation counter analysis
- Assay organism: Mus musculus
- Assay tissue: Spinal cord
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL5170007
- Molecular weight: 611.7
- Heavy atoms: 44
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 7
- TPSA: 259.84
- LogP: -0.8
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.9; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5169797
- Molecular weight: 597.68
- Heavy atoms: 43
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 7
- TPSA: 268.63
- LogP: -1.15
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS coronavirus 3C-like protease by FRET assay
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL2441741
- Molecule type: Protein
- Molecular weight: 600.72
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.7
- LogP: 3.42
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
- Properties:
- ChEMBL ID: CHEMBL2441745
- Molecule type: Small molecule
- Molecular weight: 685.82
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 171.8
- LogP: 3.31
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on gentamycin-induced antibacterial activity against Pseudomonas aeruginosa at 11 uM incubated for 16 to 20 hrs by BacTiter-Glo assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL723
- Preferred name: CARVEDILOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 406.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 75.74
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## 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: COc1ccccc1OCCNCCCOc1cccc2[nH]c3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL4513932
- Molecule type: Unknown
- Molecular weight: 390.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.51
- LogP: 4.77
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to amyloid beta (1 to 42) aggregates in Tg2576 mouse brain at 100 uM by fluorescent staining method
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2cc(=O)c3cc(OCCF)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL458538
- Molecule type: Small molecule
- Molecular weight: 327.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.71

## 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: CN(C)c1ccc(-c2cc(=O)c3cc(OCCOCCF)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL458738
- Molecule type: Small molecule
- Molecular weight: 371.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.91
- LogP: 3.89
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1086432
- Molecule type: Small molecule
- Molecular weight: 827.94
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 327.18
- LogP: -2.22
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37500; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL197181
- Molecule type: Small molecule
- Molecular weight: 245.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.99
- LogP: 0.37
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli BW25113 incubated for 24 hrs by serial broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4544475
- Molecule type: Unknown
- Molecular weight: 482.69
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 5.93
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.22

## 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 MIC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4517402
- Molecule type: Unknown
- Molecular weight: 426.59
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 4.36
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Chemokine CXCR1/2 (IL-8, Non-selective) Eurofins-Panlabs radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(C(=O)O)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5079207
- Molecule type: Unknown
- Molecular weight: 498.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 5.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## 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; relation =; value 4; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2048623
- Molecule type: Small molecule
- Molecular weight: 526.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 5.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PHKG2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- 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 = 7.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 18.13; units nM; pChEMBL 7.74

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at FAP-tagged human GLP-1R expressed in HEK293 cells assessed as receptor internalization
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glucagon-like peptide 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4518483
- Preferred name: DANUGLIPRON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 555.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.5
- LogP: 4.89
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4084119
- Preferred name: LIRAGLUTIDE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 3751.26
- Heavy atoms: 266
- Hydrogen bond donors: 54
- Hydrogen bond acceptors: 49
- TPSA: 1513.76
- LogP: -10.16
- Rotatable bonds: 130
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AKT signalling in human EGF-stimulated ASK120067-resistant NCI-H1975 cells overexpressing assessed as reduction in phosphorylated AKT level at 1 uM preincubated for 6 hrs followed by EGFR stimulation and measured after 30 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: ASK120067-resistant NCI-H1975 cell
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc3cc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5419830
- Molecular weight: 697.76
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.62
- LogP: 6.71
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.18

## 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: CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5415503
- Molecular weight: 727.79
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.85
- LogP: 6.8
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1