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: Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-glucose by fluorescence assay
- Assay organism: Bos taurus
- Target name: Albumin
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O
- Properties:
- ChEMBL ID: CHEMBL1254269
- Preferred name: MALABARICONE A
- Molecule type: Small molecule
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 5.25
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19280; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
- Properties:
- ChEMBL ID: CHEMBL489354
- Preferred name: MALABARICONE B
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 4.96
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Triticum aestivum at 450 g ai/ha in greenhouse in vivo test
- Assay organism: Triticum aestivum
- Target name: Triticum aestivum
- Target type: ORGANISM
- Target organism: Triticum aestivum

## Reference Molecule A
- Canonical SMILES: O=c1c(Cn2nnn(-c3ccccc3Cl)c2=O)coc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL225934
- Molecule type: Small molecule
- Molecular weight: 354.75
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 82.92
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## 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: C=CCn1nnn(-c2ccc(Cl)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL226519
- Molecule type: Small molecule
- Molecular weight: 236.66
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.71
- LogP: 1.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4 in human plasma by fluorescence assay
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([C@@H]1C[C@H](N2CCc3ccccc32)CN1)N1CCSC1
- Properties:
- ChEMBL ID: CHEMBL389244
- Molecule type: Small molecule
- Molecular weight: 303.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.58
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)N[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
- Properties:
- ChEMBL ID: CHEMBL376562
- Molecule type: Small molecule
- Molecular weight: 320.42
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.47
- LogP: 1.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of p53 transcriptional activation in human p53 +/+ HCT116 cells assessed as p21/WAF1 transactivation at 10 uM after 24 hrs by dual-luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Cellular tumor antigen p53
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1)N2c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3797570
- Molecule type: Small molecule
- Molecular weight: 489.16
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 5.76
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## 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: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL191334
- Preferred name: NUTLIN-3
- Molecule type: Small molecule
- Molecular weight: 581.5
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.47
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytoskeleton-associated protein 4
- 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 = 8.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5.47; units nM; pChEMBL 8.26

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(B(O)O)cc3)ncc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4640647
- Molecule type: Unknown
- Molecular weight: 443.19
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 119.4
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4642642
- Molecule type: Unknown
- Molecular weight: 455.21
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.4
- LogP: 3.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HuH7 cells after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(C(=O)NCCN4CCOCC4)cccc3nc21.Cl
- Properties:
- ChEMBL ID: CHEMBL3759439
- Molecule type: Small molecule
- Molecular weight: 525.05
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.18
- LogP: 2.81
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5940; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2-c2nc3c(C(=O)NCCN4CCCC4)cccc3nc21
- Properties:
- ChEMBL ID: CHEMBL3758669
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.19
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Thyrotropin-releasing hormone receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
- Properties:
- ChEMBL ID: CHEMBL3780802
- Molecule type: Small molecule
- Molecular weight: 642.24
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 139.42
- LogP: -0.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
- Properties:
- ChEMBL ID: CHEMBL3779931
- Molecule type: Small molecule
- Molecular weight: 469.34
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 139.42
- LogP: -0.55
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C(/CCCCCC(C)(C)O)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5175578
- Molecular weight: 498.75
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 6.66
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.22

## 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 EC50; relation =; value 5.6; units nM; pChEMBL 8.25

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C\c2cc(CCCCCC(C)(C)O)cc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5182683
- Molecular weight: 498.75
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 6.45
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse assessed as body weight loss at 30 mg/kg, ip administered once daily measured after 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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: O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2312139
- Molecule type: Small molecule
- Molecular weight: 548.64
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.19
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Cytotoxicity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity was evaluated against A549 tumor cell lines; Inactive
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C/C(=C\c1cc(C)c(O)c(C)c1)C2=O
- Properties:
- ChEMBL ID: CHEMBL147970
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.86

## 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 Cytotoxicity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C2\Cc3cc4c(cc3C2=O)OCO4)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL144487
- Molecule type: Small molecule
- Molecular weight: 308.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.56
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](O)C[C@H]1NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
- Properties:
- ChEMBL ID: CHEMBL5596729
- Molecular weight: 356.42
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.03
- LogP: 0.82
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CN1CN2CC[C@]34c5c6ccc(O)c5OC3C(=O)CC[C@]24C1C6
- Properties:
- ChEMBL ID: CHEMBL5596196
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 53.01
- LogP: 1.03
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL71752
- Preferred name: VINPOCETINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 350.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.47
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## 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 AC50; relation =; value 8999.9; units nM; pChEMBL 5.05; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
- Properties:
- ChEMBL ID: CHEMBL279229
- Preferred name: URAPIDIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 387.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.74
- LogP: 0.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: BT-483
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C#C/C=C\C#Cc2ccccn2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2335573
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.58
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.82

## 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
- type Activity; comment Active
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL481
- Preferred name: IRINOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 586.69
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant EGFR by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Br)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL400742
- Molecule type: Small molecule
- Molecular weight: 424.3
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.17
- LogP: 4.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Cl)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL247196
- Molecule type: Small molecule
- Molecular weight: 379.85
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.17
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.36