jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Hela cells assessed as reduction in cell viability after 72 hrs by celltiter-glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5092606
- Molecule type: Unknown
- Molecular weight: 422.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.17
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5531.33; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5089164
- Molecule type: Unknown
- Molecular weight: 432.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.86
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of AMPK alpha1beta1gamma1 (unknown origin) expressed in high five cells using NH2-HMRSAMSGLHLVKRR_CONH2 as substrate incubated for 60 mins by ADP-glo luminescence assay
- Assay cell type: Hi-5
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4[nH]c(O[C@H]5CO[C@@H]6[C@H]5OC[C@@H]6O)nc4cc3Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3976806
- Molecule type: Small molecule
- Molecular weight: 556.04
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.95
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CN(C)S(=N)(=O)c1ccc(-c2ccc(-c3[nH]c4nc(O[C@H]5CO[C@@H]6[C@H]5OC[C@@H]6O)nc-4cc3Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3921572
- Molecule type: Small molecule
- Molecular weight: 556.04
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.65
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Herpes simplex virus type 2 G assessed as inhibition of virus-induced cytopathicity at 100 uM by cell-based assay
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c1nc(-c1ccncc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3291159
- Molecule type: Small molecule
- Molecular weight: 345.32
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 146.38
- LogP: -1.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## 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: O=c1[nH]cnc2c1nc(-c1ccc(C(F)(F)F)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3291157
- Molecule type: Small molecule
- Molecular weight: 412.32
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.49
- LogP: 0.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293T cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL70704
- Molecule type: Small molecule
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 77.75
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97720; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CpxA in Escherichia coli harboring lacZ reporter gene assessed as activation of CpxR incubated for 5 hrs by beta-galactosidase assay
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC1CCCc2c1[nH]c1cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL4535260
- Molecule type: Unknown
- Molecular weight: 204.25
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.81
- LogP: 2.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11900; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: N[C@@H]1CCCc2c1[nH]c1ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL4446180
- Molecule type: Unknown
- Molecular weight: 204.25
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.81
- LogP: 2.64
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human Jurkat T cells at <=100 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O
- Properties:
- ChEMBL ID: CHEMBL1078143
- Preferred name: MELLEDONAL A
- Molecule type: Small molecule
- Molecular weight: 432.47
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 144.52
- LogP: 1.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.36

## 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: Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@]12O
- Properties:
- ChEMBL ID: CHEMBL1078390
- Preferred name: MELLEDONOL
- Molecule type: Small molecule
- Molecular weight: 434.49
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 147.68
- LogP: 1.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebellum
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Brc1ccc(Cc2noc(-c3cn(CCN4CCOCC4)c4ccccc34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL494376
- Molecule type: Small molecule
- Molecular weight: 467.37
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.32
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
- Properties:
- ChEMBL ID: CHEMBL188
- Preferred name: WIN-552122
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for LTD4 guinea pig trachea contraction.
- Assay organism: Cavia porcellus
- Assay tissue: Trachea
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
- Properties:
- ChEMBL ID: CHEMBL22016
- Preferred name: ABLUKAST
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 498.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.36
- LogP: 5.16
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL18518
- Preferred name: RG-12525
- Molecule type: Small molecule
- Molecular weight: 423.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.81
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: 2008/R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(N)=O
- Properties:
- ChEMBL ID: CHEMBL17584
- Molecule type: Small molecule
- Molecular weight: 302.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.29
- LogP: 0.39
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL105
- Preferred name: MITOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.89
- LogP: -1.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW620 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)ccc1O
- Properties:
- ChEMBL ID: CHEMBL574883
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 6.99
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.34

## 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 54400; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: OCC(O)COc1ccc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1
- Properties:
- ChEMBL ID: CHEMBL574635
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 6.01
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM)
- Assay organism: Saccharomyces cerevisiae
- Target name: Methionine aminopeptidase 1
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: O=C(Nc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL178352
- Molecule type: Small molecule
- Molecular weight: 364.84
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.98
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1830; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: CN(C)CC(=O)Nc1scnc1C(=O)Nc1nccs1
- Properties:
- ChEMBL ID: CHEMBL178647
- Molecule type: Small molecule
- Molecular weight: 311.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.22
- LogP: 1.35
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of compound in human liver microsomes at 1 uM measured at 5 to 60 mins in presence of NADPH by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CONC(=N)NCCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccn1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3775170
- Molecule type: Small molecule
- Molecular weight: 614.77
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 168.85
- LogP: 1.27
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)N[C@@H](CCCONC(=N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccn2)CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3775854
- Molecule type: Small molecule
- Molecular weight: 600.75
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 182.84
- LogP: 1.01
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MAP4K3 kinase domain
- Target name: Mitogen-activated protein kinase kinase kinase kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug excretion
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug excretion in Sprague-Dawley rat urine treated with saikosaponin a at 50 mg/kg, po administered through gavage by LC-DAD-IT-TOF-MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Urine
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@@H]3C1
- Properties:
- ChEMBL ID: CHEMBL3542345
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 5.1
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.46

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug excretion; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CCC(=O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@@H]3C1
- Properties:
- ChEMBL ID: CHEMBL3542255
- Molecule type: Small molecule
- Molecular weight: 470.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 5.31
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NA
- Label type: binary
- Binary semantics: activity
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL135
- Preferred name: ESTRADIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## 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 NA; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1c2cc(O)ccc2c2ccc3cc(O)ccc3c2n1-c1ccc(OCCN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL97519
- Molecule type: Small molecule
- Molecular weight: 480.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.93
- LogP: 5.57
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0