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: Inhibition of Arabidopsis thaliana IspD
- Assay organism: Arabidopsis thaliana
- Target name: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic
- Target type: SINGLE PROTEIN
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: Oc1c(Cc2ccccc2)c(Cl)nc2ncnn12
- Properties:
- ChEMBL ID: CHEMBL2289491
- Molecule type: Small molecule
- Molecular weight: 260.68
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.31
- LogP: 2.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
- Properties:
- ChEMBL ID: CHEMBL2289489
- Molecule type: Small molecule
- Molecular weight: 284.71
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.21
- LogP: 2.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor up to 100 uM preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
- Assay organism: Mus musculus
- Target name: Ephrin type-A receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4092329
- Molecule type: Small molecule
- Molecular weight: 461.69
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)NCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4102540
- Molecule type: Small molecule
- Molecular weight: 475.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 5.79
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Lysosomal alpha-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21
- Properties:
- ChEMBL ID: CHEMBL4440535
- Molecule type: Unknown
- Molecular weight: 219.24
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: -3.12
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
- Properties:
- ChEMBL ID: CHEMBL2163841
- Molecule type: Small molecule
- Molecular weight: 341.88
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 113.18
- LogP: -0.06
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in young Olea europaea (olive) plants assessed as reduction in intracellular CO2 level at 3 kg/ha measured 15 days post dose
- Assay organism: Olea europaea
- Target name: Olea europaea
- Target type: ORGANISM
- Target organism: Olea europaea

## Reference Molecule A
- Canonical SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL1888237
- Preferred name: Terbuthylazine
- Molecule type: Small molecule
- Molecular weight: 229.72
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 2.17
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(O)CNCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL95764
- Preferred name: GLYPHOSATE
- Molecule type: Small molecule
- Molecular weight: 169.07
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 106.86
- LogP: -1.2
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplatelet activity in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation by aggregometry
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc2c(nc1N1CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC1)COC2=O
- Properties:
- ChEMBL ID: CHEMBL5270995
- Molecular weight: 476.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 129.46
- LogP: 1.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: N#Cc1cc2c(nc1N1CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC1)COC2=O
- Properties:
- ChEMBL ID: CHEMBL5275343
- Molecular weight: 440.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 129.46
- LogP: 1.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to biotinylated-MALAT1 RNA (unknown origin) at 200 uM measured after 140 secs by Surface plasmon resonance analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CNC2CCC3(CCNCC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4756647
- Molecule type: Unknown
- Molecular weight: 337.49
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 1.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.78

## 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: Cc1ccc(NC(=O)NCC2CCCN(C3CCN(C)CC3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4745105
- Molecule type: Unknown
- Molecular weight: 344.5
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 47.61
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of ALK degradation in human KARPAS299 cells after 16 hrs by immunoblot method
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4213986
- Molecule type: Small molecule
- Molecular weight: 1002.59
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 239.59
- LogP: 5.74
- Rotatable bonds: 22
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4217325
- Molecule type: Small molecule
- Molecular weight: 961.5
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 242.83
- LogP: 3.59
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TRPC3 expressed in HEK293 cells assessed as inhibition of GSK170-induced current in presence of 2 mM extracellular calcium by whole cell patch-clamp method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Short transient receptor potential channel 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4761535
- Molecule type: Unknown
- Molecular weight: 445.23
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.92
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4177187
- Molecule type: Small molecule
- Molecular weight: 456.64
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK1B (unknown origin)
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
- Properties:
- ChEMBL ID: CHEMBL3421968
- Molecule type: Small molecule
- Molecular weight: 429.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.34
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
- Properties:
- ChEMBL ID: CHEMBL2386744
- Molecule type: Small molecule
- Molecular weight: 432.28
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.78
- LogP: 4.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
- Properties:
- ChEMBL ID: CHEMBL3329630
- Molecule type: Small molecule
- Molecular weight: 390.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 109.94
- LogP: 0.94
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
- Properties:
- ChEMBL ID: CHEMBL376359
- Preferred name: ALOGLIPTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.05
- LogP: 0.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone acetyltransferase KAT2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@@H](Nc2nc3cc[nH]c3c(=O)n2C)C1
- Properties:
- ChEMBL ID: CHEMBL4449886
- Molecule type: Unknown
- Molecular weight: 261.33
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.95
- LogP: 0.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cn1c(N[C@@H]2C[C@H]3CCC[C@@H](C2)N3)nc2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL4541223
- Molecule type: Unknown
- Molecular weight: 287.37
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.74
- LogP: 1.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of matrix metalloprotease-3, stromelysin-1
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC[C@H](C[C@@H](O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL16650
- Molecule type: Small molecule
- Molecular weight: 374.59
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 2.92
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL16554
- Molecule type: Small molecule
- Molecular weight: 372.58
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.27
- LogP: 3.13
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for TYK2(JH2domain-pseudokinase) kinase domain
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL1908397
- Preferred name: KW-2449
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 332.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TRIF recruitment to TLR3 in C57BL/6 mouse BMDM cells assessed as inhibition of pI:pC-induced IkappaBalpha degradation up to 90 mins by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: Toll-like receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCN1C(=O)CCC1=O)Oc1ccc2cc(C(C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2205122
- Molecule type: Small molecule
- Molecular weight: 703.79
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 131.55
- LogP: 5.77
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.07

## 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: O=C(CCCCCCCC(=O)ON1C(=O)CCC1=O)Oc1ccc2cc(C(C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2205121
- Molecule type: Small molecule
- Molecular weight: 775.85
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 157.85
- LogP: 6.4
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
- Assay cell type: MDCK
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1813472
- Molecule type: Small molecule
- Molecular weight: 270.2
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 4.02
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 204.17; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: CN1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1813486
- Molecule type: Small molecule
- Molecular weight: 298.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.35