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 Escherichia coli methionine aminopeptidase in presence of 6 uM Iron
- Assay organism: Escherichia coli
- Target name: Methionine aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1cn2ccc3ccccc3c2n1
- Properties:
- ChEMBL ID: CHEMBL238659
- Molecule type: Small molecule
- Molecular weight: 226.24
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.42
- LogP: 1.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17400; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: NNC(=O)c1ccc(-c2ccccc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL200849
- Molecule type: Small molecule
- Molecular weight: 236.66
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.26
- LogP: 2.2
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]glucagon from human GCGR expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Glucagon receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1644194
- Molecule type: Small molecule
- Molecular weight: 587.58
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127.59
- LogP: 4.77
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=C(Nc1nn[nH]n1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1643957
- Molecule type: Small molecule
- Molecular weight: 511.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.61
- LogP: 5.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to HIV1 integrase DNA binding domain (240-260) by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL593187
- Preferred name: WFVLLTITVLR
- Molecule type: Protein
- Molecular weight: 1360.71
- Heavy atoms: 97
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 472.47
- LogP: 0.73
- Rotatable bonds: 41
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- 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: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL603517
- Molecule type: Protein
- Molecular weight: 2370.9
- Heavy atoms: 167
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 30
- TPSA: 908.5
- LogP: -4.99
- Rotatable bonds: 75
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. A549 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-06_Inhibitor_Dose_DryPowder_Activity_Set3. (Class of assay: confirmatory)
- Assay cell type: A549
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(C(=O)NCCC(=O)N[C@@H]2CCCc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3183877
- Molecule type: Small molecule
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81.99
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## 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 AC50; relation >; value 52000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(CCNC(=O)c1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3186409
- Molecule type: Small molecule
- Molecular weight: 356.85
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of FLT3-ITD degradation in human MV4-11 cells assessed as accumulation of ubiquitinated FLT3-ITD at 15 nM preincubated for 4 hrs followed by MG132 addition for 2 hrs by immunoprecipitation assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(-c2nc3cc(N4CCN(C(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc3[nH]2)c(=O)[nH]c2cccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL4860038
- Molecule type: Unknown
- Molecular weight: 747.79
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 206.69
- LogP: 3.52
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## 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: Nc1c(-c2nc3cc(N4CCN(C(=O)CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc3[nH]2)c(=O)[nH]c2cccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL4872919
- Molecule type: Unknown
- Molecular weight: 733.76
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 206.69
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cell specific antigen receptor-induced NF-kB activation in a 697B cell line using a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435003, AID435012, AID465]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCn1c(C)cc(C2=NN=C(Nc3ccccc3F)SC2)c1C
- Properties:
- ChEMBL ID: CHEMBL1579258
- Molecule type: Small molecule
- Molecular weight: 360.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.91
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20700; units nM; pChEMBL 4.68; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1504701
- Molecule type: Small molecule
- Molecular weight: 464.35
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.16
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: PI3-kinase p110-delta/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cc(OC[C@@H]3CCCN(C(=O)C4CCN(CCC(F)(F)F)CC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4245721
- Molecule type: Small molecule
- Molecular weight: 653.73
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 131.78
- LogP: 3.69
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2cc(OC[C@@H]3CCCN(Cc4cn(C)nc4C)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4246031
- Molecule type: Small molecule
- Molecular weight: 554.68
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 129.29
- LogP: 2.74
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DGAT1 expressed in CHOK1 cells using 14C palmitic acid as substrate after 1 hr by TLC analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Diacylglycerol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(N2CCOCC2)nc1
- Properties:
- ChEMBL ID: CHEMBL1922681
- Molecule type: Small molecule
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.49
- LogP: 3.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3420; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CN(CCO)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1
- Properties:
- ChEMBL ID: CHEMBL1922688
- Molecule type: Small molecule
- Molecular weight: 406.36
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.49
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit 50% of Hepatitis B virus replication
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Nc1ncn(C[C@@H]2CO[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL69703
- Molecule type: Small molecule
- Molecular weight: 228.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.49
- LogP: -2.05
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: Nc1ncn(C[C@H]2CO[C@@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL307774
- Molecule type: Small molecule
- Molecular weight: 228.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.49
- LogP: -2.05
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2ncoc2-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL366007
- Molecule type: Small molecule
- Molecular weight: 240.24
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.92
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1460; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CC(C)n1c(=O)n(C)c2cc(-c3ocnc3-c3ccc(F)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL195016
- Molecule type: Small molecule
- Molecular weight: 351.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.96
- LogP: 4.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Bioactivation in human liver microsomes using GSH-EE trapping agent in presence of NADPH supplementation by reactive metabolite assay
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2029180
- Molecule type: Small molecule
- Molecular weight: 456.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.5
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## 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: CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL519418
- Molecule type: Small molecule
- Molecular weight: 443.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.22
- LogP: 3.54
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
- Properties:
- ChEMBL ID: CHEMBL4102181
- Molecule type: Small molecule
- Molecular weight: 341.32
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.23
- LogP: 3.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74000; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
- Properties:
- ChEMBL ID: CHEMBL4087545
- Molecule type: Small molecule
- Molecular weight: 375.76
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.23
- LogP: 3.87
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: ADP/ATP translocase 3
- 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 = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 2192.86; units nM; pChEMBL 5.66

## 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: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(COc2ccc(-c3cnc4nnc(Cc5c[nH]c6ccccc56)n4n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3798619
- Molecule type: Small molecule
- Molecular weight: 432.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.99
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 413.2; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
- Properties:
- ChEMBL ID: CHEMBL3800559
- Molecule type: Small molecule
- Molecular weight: 368.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.09
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 9.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]cAMP binding to recombinant human His-Tb fused PDE4D2 (86 to 413 residues) expressed in Escherichia coli using [3H]cAMP as substrate preincubated for 10 mins followed by [3H]cAMP addition and measured after 1 hr by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)NC
- Properties:
- ChEMBL ID: CHEMBL4453827
- Molecule type: Unknown
- Molecular weight: 429.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.08
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(F)c(F)c1OC
- Properties:
- ChEMBL ID: CHEMBL4476830
- Molecule type: Unknown
- Molecular weight: 403.36
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.17
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.13