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: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc2sc(NC(=O)NC(=O)c3ccccc3Cl)nc2c1
- Properties:
- ChEMBL ID: CHEMBL3319277
- Molecule type: Small molecule
- Molecular weight: 409.88
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.23
- LogP: 3.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-c5ccccn5)ccc4Cl)sc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3319224
- Molecule type: Small molecule
- Molecular weight: 613.17
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 124.6
- LogP: 4.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 9.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at His-LXRalpha/FLAG-RXRalpha (unknown origin) assessed as recruitment of PGC1alpha peptide (130 to 154 residues) pre-incubated for 60 mins before PGC1alpha addition followed by one night of incubation by FRET assay
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL62136
- Preferred name: T091317
- Molecule type: Small molecule
- Molecular weight: 481.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## 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)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)O)cc3)cc2)ccc(C(F)(F)F)c1O
- Properties:
- ChEMBL ID: CHEMBL3609573
- Molecule type: Small molecule
- Molecular weight: 502.49
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.06
- LogP: 6.24
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK in rat A7r5 cells assessed as inhibition of myosin light chain bisphosphorylation by Western blot analysis
- Assay organism: Rattus norvegicus
- Assay cell type: A7R5
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2333905
- Molecule type: Small molecule
- Molecular weight: 349.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.45
- LogP: 2.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12
- Properties:
- ChEMBL ID: CHEMBL2333908
- Molecule type: Small molecule
- Molecular weight: 379.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.68
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A172 cells after 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A 172
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cn1nnc2c(C(N)=O)ncn2c1=O
- Properties:
- ChEMBL ID: CHEMBL810
- Preferred name: TEMOZOLOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 194.15
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.17
- LogP: -2.08
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc2c(F)cccc12
- Properties:
- ChEMBL ID: CHEMBL2042472
- Molecule type: Small molecule
- Molecular weight: 359.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.28
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at recombinant mouse alpha4beta2 nAChR expressed in HEK293 cells at >=30 uM after 30 min by FLIPR potential blue assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor subunit alpha-4/beta-2
- Target type: PROTEIN COMPLEX
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL3616561
- Molecule type: Small molecule
- Molecular weight: 320.48
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 3.81
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.61

## 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)C(CCCCc1ccccc1)CCOc1nccn1C
- Properties:
- ChEMBL ID: CHEMBL3616572
- Molecule type: Small molecule
- Molecular weight: 315.46
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.29
- LogP: 3.53
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human NOP receptor expressed in human HEK293 cells assessed as inhibition of GTPgammaS binding in presence of 300 nM GDP relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCN)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL1762406
- Molecule type: Small molecule
- Molecular weight: 483.62
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.29
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.23

## 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: Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCCCCCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL1762377
- Molecule type: Small molecule
- Molecular weight: 917.13
- Heavy atoms: 69
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 179.2
- LogP: 11.72
- Rotatable bonds: 20
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans assessed as inhibition of fungal growth incubated for 24 hrs by agar well diffusion method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(-n2cc(COc3ccc4c(c3)CCC4)nn2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4746480
- Molecule type: Unknown
- Molecular weight: 333.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cc(COc2ccc3c(c2)CCC3)nn1
- Properties:
- ChEMBL ID: CHEMBL4787438
- Molecule type: Unknown
- Molecular weight: 407.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.18
- LogP: 3.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p72 Syk
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL69863
- Preferred name: PICEATANNOL
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cl.Cl.NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL3216211
- Molecule type: Small molecule
- Molecular weight: 413.23
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 118.95
- LogP: 2.55
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: ATP synthase F(0) complex subunit f, mitochondrial
- 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 = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 20.65; units nM; pChEMBL 7.68

## 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: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Tryptase
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL306448
- Molecule type: Small molecule
- Molecular weight: 512.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.26
- LogP: 2.75
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL71037
- Molecule type: Small molecule
- Molecular weight: 425.49
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 174.66
- LogP: -0.8
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human CCRF-CEM cells assessed as accumulation of cells at G1 phase at 1 times IC50 concentration incubated for 24 to 72 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3774938
- Molecule type: Small molecule
- Molecular weight: 530.79
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 9.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6cccc(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5276960
- Molecular weight: 530.79
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 9.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver
- Target name: 4-hydroxyphenylpyruvate dioxygenase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCC(=O)C1=C(O)CCCC1=O
- Properties:
- ChEMBL ID: CHEMBL308796
- Molecule type: Small molecule
- Molecular weight: 168.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17800; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(C)C(=O)C1=C(O)CCCC1=O
- Properties:
- ChEMBL ID: CHEMBL72310
- Molecule type: Small molecule
- Molecular weight: 182.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4Cl)[nH]n3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL5394257
- Molecular weight: 565.07
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.54
- LogP: 6.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.24

## 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 Kd; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)c(F)c4)[nH]n3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL5409897
- Molecular weight: 548.62
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.54
- LogP: 5.52
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Glucagon-like peptide 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)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(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)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](CCCCN)C(=O)NCC(=O)NCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5179465
- Molecular weight: 4396.11
- Heavy atoms: 311
- Hydrogen bond donors: 59
- Hydrogen bond acceptors: 58
- TPSA: 1715.23
- LogP: -11.36
- Rotatable bonds: 151
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cl.FC(F)(F)c1ccc(-c2noc(CN3CCCC(CN4CCOCC4)C3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5181113
- Molecular weight: 446.9
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 54.63
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ccc(-c3cc(F)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5CCC6)nc4c3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5180289
- Molecular weight: 570.7
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.11
- LogP: 4.81
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: O=C(Nc1nccs1)C(c1n[nH]c2c1CCC2)N1Cc2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5195669
- Molecular weight: 379.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.98
- LogP: 2.69
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.64