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: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production by LANCE assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
- Properties:
- ChEMBL ID: CHEMBL589390
- Preferred name: LATREPIRDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 319.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CN1CCc2[nH]c3ccc(S(=O)(=O)Nc4cccc(F)c4)cc3c2C1.Cl
- Properties:
- ChEMBL ID: CHEMBL1099284
- Molecule type: Small molecule
- Molecular weight: 395.89
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug conversion in human U-87 MG cells expressing OATPIC1 assessed as OATPIC1 mediated drug release at 100 uM incubated for 30 mins by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C(=O)Oc1c(I)cc(C[C@H](N)C(=O)O)cc1I)c1cccc(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5421104
- Molecular weight: 669.25
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.69
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.15

## 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 metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CC(C(=O)Oc1c(I)cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)cc1I)c1cccc(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5432866
- Molecular weight: 1013.14
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.92
- LogP: 7.79
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Luteinizing hormone inhibiting potency in rats is expressed as negative logarithm of the concentration (antagonist)
- Target name: Follicle-stimulating hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2369814
- Molecule type: Unknown
- Molecular weight: 1034.23
- Heavy atoms: 75
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 11
- TPSA: 357.37
- LogP: 0.35
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 57.54; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2369794
- Molecule type: Small molecule
- Molecular weight: 961.18
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 341.58
- LogP: -0.32
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 6xHis-taged MDM2 (unknown origin) expressed in Escherichia coli Gold (DE3) assessed as inversion of signal intensity from negative to positive at 0.1 mM by WATERLOGSY-NMR analysis
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4649383
- Molecule type: Unknown
- Molecular weight: 908.07
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 337.26
- LogP: -0.04
- Rotatable bonds: 28
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## 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[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2371818
- Molecule type: Protein
- Molecular weight: 1476.69
- Heavy atoms: 105
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 19
- TPSA: 574.59
- LogP: -2.55
- Rotatable bonds: 46
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory)
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
- Properties:
- ChEMBL ID: CHEMBL1408512
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.77

## 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; relation >; value 80000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCC2(CC1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL1543465
- Molecule type: Small molecule
- Molecular weight: 320.78
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.56
- LogP: 2.8
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Electric eel AChE after 2 mins by colorimetric Ellman assay
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)CCN1CCc3cc(OCCCCCCCCCCCCOc4ccc5c(c4)CCN4CCc6ccccc6C54)ccc3C21
- Properties:
- ChEMBL ID: CHEMBL1099380
- Molecule type: Small molecule
- Molecular weight: 668.97
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 10.05
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39
- type IC50; relation =; value 4120.98; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CN1CCc2ccccc2Cc2ccc(OCCCOc3ccc4c(c3)CCN(C)CCc3ccccc3C4)cc2CC1
- Properties:
- ChEMBL ID: CHEMBL1099387
- Molecule type: Small molecule
- Molecular weight: 574.81
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 6.78
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative inotropic activity against potassium-induced contraction in guinea pig left atrium assessed as decrease in developed tension
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)nc(-c1ccccc1)c(=O)n2C[C@H]1CCCN2CCCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1172785
- Molecule type: Small molecule
- Molecular weight: 403.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.36
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: O=C(Cn1nc2ccc(Cl)cc2n1)NC[C@@H]1CCCN2CCCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1170052
- Molecule type: Small molecule
- Molecular weight: 361.88
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DAPK1 (unknown origin) at 1 uM after 1 hr
- Assay organism: Homo sapiens
- Target name: Death-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3099716
- Molecule type: Small molecule
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.23
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## 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: CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3099720
- Molecule type: Small molecule
- Molecular weight: 437.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.23
- LogP: 5.26
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MDA-MB-231 cells by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL1797166
- Molecule type: Small molecule
- Molecular weight: 459.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 2.95
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.2

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1.[I-]
- Properties:
- ChEMBL ID: CHEMBL1797163
- Molecule type: Small molecule
- Molecular weight: 592.74
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 5.51
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against human non-small cell lung cancer H1299 cells inducing apoptosis, activity was measured by cell and caspase-based HTS assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL196937
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.53
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.7

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(C2C(C#N)=C(N)Oc3cc(OC)ccc32)c1
- Properties:
- ChEMBL ID: CHEMBL194672
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.73
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of p23 protein expression in estrogen receptor and HER2 overexpressing human BT474 cells xenografted in Harlan HsdNpa athymic nude mouse at 30 mg/kg, po qd measured 6 hrs after final dose by Western immunoblotting
- Assay organism: Mus musculus
- Assay cell type: BT-474
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1cc2c(-c3cc(ONC4CCCCC4)c(Cl)cc3Cl)nc(N)nc2s1
- Properties:
- ChEMBL ID: CHEMBL560298
- Molecule type: Small molecule
- Molecular weight: 480.42
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 102.16
- LogP: 5.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## 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: CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1
- Properties:
- ChEMBL ID: CHEMBL563327
- Molecule type: Small molecule
- Molecular weight: 480.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.37
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against the growth of Streptococcus faecium (ATCC 8043) was determined (glutamate residue 4)
- Assay organism: Lacticaseibacillus casei
- Target name: Lacticaseibacillus casei
- Target type: ORGANISM
- Target organism: Lacticaseibacillus casei

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL293263
- Molecule type: Small molecule
- Molecular weight: 439.43
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 207.3
- LogP: 0.42
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DNA topoisomerase 2-mediated [alpha32P]dCTP-labelled pBR322 cleavage up to 25 uM after 30 mins by agarose gel electrophoresis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@](O)(C(=O)NC(C)C)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccccc2c1/C=N\c1ccccc1N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
- Properties:
- ChEMBL ID: CHEMBL2159225
- Molecule type: Small molecule
- Molecular weight: 907.98
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 212.29
- LogP: 6.33
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.07

## 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: CC[C@@](O)(C(=O)NC(C)C)c1cc2n(c(=O)c1CO)Cc1c-2nc2ccccc2c1/C=N\c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1
- Properties:
- ChEMBL ID: CHEMBL2159223
- Molecule type: Small molecule
- Molecular weight: 907.98
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 212.29
- LogP: 6.33
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL273862
- Preferred name: HYDROXYCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 364.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10210; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4551976
- Molecule type: Unknown
- Molecular weight: 972.26
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 158.36
- LogP: 11.54
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MMP9 (unknown origin) gelatinase activity at 5 to 20 uM incubated for 24 hrs by modified zymography assay
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc2nc(c1)CNCCNCCNCCNC2
- Properties:
- ChEMBL ID: CHEMBL5277215
- Molecular weight: 249.36
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 61.01
- LogP: -0.55
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.5

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: c1cc2nc(c1)CNCCNCCCNCCNC2
- Properties:
- ChEMBL ID: CHEMBL5267827
- Molecular weight: 263.39
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 61.01
- LogP: -0.16
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1