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: Cytotoxicity against human DU145 cells assessed as inhibition of cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)/C=C/c2nc3ccccn3c2-c2cc(OC)c(OC)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4286594
- Molecule type: Small molecule
- Molecular weight: 470.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.29
- LogP: 5.33
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5630; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells using [125I]-Bolton-Hunter CCK-8 as radioligand
- Assay cell type: CHO-K1
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(C(=O)CN1C(=O)C(C)(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL432015
- Molecule type: Small molecule
- Molecular weight: 575.67
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 102.06
- LogP: 5.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 281.84; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL317181
- Molecule type: Small molecule
- Molecular weight: 560.65
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.03
- LogP: 5.78
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of lipid peroxidation in Escherichia coli assessed as malondialdehyde (MDA) level production at 4 time of MIC
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cn1cc(/C=C(\C#N)C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5561156
- Molecular weight: 599.62
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 137.87
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.18

## 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: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C(C#N)=C/c4cn(CCO)c5ccccc45)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL5555948
- Molecular weight: 557.58
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 131.8
- LogP: 3.06
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HIV-1 protease (K-60C strain)
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
- Properties:
- ChEMBL ID: CHEMBL5483011
- Preferred name: INDINAVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 631.82
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 149.53
- LogP: 2.04
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61.2; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL444533
- Molecule type: Small molecule
- Molecular weight: 721.78
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 140.4
- LogP: 3.73
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 10.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system using poly (Glu-Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

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

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

## Query Molecule B
- Canonical SMILES: [2H]C([2H])=CC(=O)Nc1cc(Nc2nccc(-c3cn(C([2H])([2H])[2H])c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4741340
- Molecule type: Unknown
- Molecular weight: 504.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL465843
- Preferred name: PIPLARTINE
- Molecule type: Small molecule
- Molecular weight: 317.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8130; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: O=C1C=CCCN1C(=O)/C=C/c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4205693
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 1.41
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to cathepsin B in human HT-29 cells assessed as intracellular adduct formation at 0.74 MBq incubated for 4 hrs using 177Lu labelled compound by SDS-PAGE analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cn(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C2OC2C(=O)O)nn1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4588311
- Molecule type: Unknown
- Molecular weight: 2296.62
- Heavy atoms: 162
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 35
- TPSA: 945.47
- LogP: -10.91
- Rotatable bonds: 66
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.01

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

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

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cn(CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)nn1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4528094
- Molecule type: Unknown
- Molecular weight: 2282.64
- Heavy atoms: 161
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 34
- TPSA: 932.94
- LogP: -9.9
- Rotatable bonds: 67
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for NADH oxidase activity in bovine heart submitochondrial particles
- Assay organism: Bos taurus
- Target name: Mitochondrial complex I; NADH oxidoreductase
- Target type: PROTEIN COMPLEX
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCO[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC
- Properties:
- ChEMBL ID: CHEMBL357806
- Molecule type: Small molecule
- Molecular weight: 408.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 2.35
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCO[C@H]1[C@@H](O)[C@H](O)[C@@H](c2ccccc2)OC(=O)C[C@H]1OCC
- Properties:
- ChEMBL ID: CHEMBL148748
- Molecule type: Small molecule
- Molecular weight: 324.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 1.21
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2315814
- Molecule type: Small molecule
- Molecular weight: 336.43
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 3.17
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL225155
- Molecule type: Small molecule
- Molecular weight: 379.48
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.01
- LogP: 4.04
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cc(CCc3ccccc3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1642673
- Molecule type: Small molecule
- Molecular weight: 251.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9930; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(/C=C/c3ccccc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL466872
- Molecule type: Small molecule
- Molecular weight: 249.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 2.99
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as growth inhibition after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1[nH]c(C(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2322320
- Molecule type: Small molecule
- Molecular weight: 366.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.44
- LogP: 3.9
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3654; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2nc(-c3ccccc3)cn2-c2ccccn2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2322317
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.47
- LogP: 4.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as inhibition of DPPH-induced free radical generation at 80 uM after 30 mins relative to control
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccccn1)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL2426698
- Molecule type: Small molecule
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 3.27
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H]2C[C@H]1C(/C=C/c1cccnc1)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL2426699
- Molecule type: Small molecule
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 3.27
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in heparinized pooled human plasma at pH 7.5 assessed as formation of (S)-2-(2-ethoxy-4-(5-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl) carbamoyl)furan-2-yl)benzamido)succinic acid at 100 to 2000 ng/ml incubated up to 4 or 24 hrs by by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4553562
- Molecule type: Unknown
- Molecular weight: 802.84
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 248.7
- LogP: 4.2
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.03

## 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: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4442018
- Molecule type: Unknown
- Molecular weight: 766.8
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 240.11
- LogP: 4.02
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Elongation factor Tu, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 32748.86; units nM; pChEMBL 4.49

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human topoisomerase 1
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCn1c(=O)c2c3cc4c(cc3n(CCN(C)C)c2c2ccc(Cl)cc21)OCO4
- Properties:
- ChEMBL ID: CHEMBL4789468
- Molecule type: Unknown
- Molecular weight: 454.96
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.87
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL837
- Preferred name: 7-ETHYL-10-HYDROXYCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6