jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-ketanserin from human 5-HT2A receptor extracted from CHO-K1 cell membrane by microbeta plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
- Properties:
- ChEMBL ID: CHEMBL1083390
- Preferred name: INTEPIRDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 353.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.3
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.1; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5596350
- Molecular weight: 367.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.34
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in rat liver S9 fraction assessed as BSEP-mediated drug transport at 0.5 uM up to 2 mins by liquid scintillation counting in presence of ATP
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Bile salt export pump
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3526716
- Molecule type: Small molecule
- Molecular weight: 507.51
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 146.94
- LogP: 0.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.35

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)ccc1OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL3526778
- Molecule type: Small molecule
- Molecular weight: 411.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.09
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Chikungunya virus 899 pseudoparticles infected in African green monkey BGM cells assessed as inhibition of pseudoparticles entry after 72 hrs by luciferase reporter gene assay
- Assay organism: Chikungunya virus
- Assay cell type: BGM
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
- Properties:
- ChEMBL ID: CHEMBL1214598
- Preferred name: UMIFENOVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 477.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.7
- LogP: 5.18
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: Cn1c(C[S+]([O-])c2ccccc2C(F)(F)F)c(C(=O)OC(C)(C)C)c2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL3943685
- Molecule type: Small molecule
- Molecular weight: 453.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.52
- LogP: 5.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human RD cells assessed as induction of cell morphological changes
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCC(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)CCOCC(COCCC(=O)NC(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4468418
- Molecule type: Unknown
- Molecular weight: 3575.89
- Heavy atoms: 261
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 32
- TPSA: 1139.6
- LogP: 15.9
- Rotatable bonds: 108
- Ring count: 24
- Aromatic rings: 24
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.02

## 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: O=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4451994
- Molecule type: Unknown
- Molecular weight: 1328.22
- Heavy atoms: 97
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 14
- TPSA: 513.51
- LogP: 7.41
- Rotatable bonds: 31
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr
- Assay organism: Homo sapiens
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(F)ccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL94188
- Molecule type: Small molecule
- Molecular weight: 497.52
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.26
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.07; units nM; pChEMBL 10.15

## Query Molecule B
- Canonical SMILES: COCC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)cc2)NCN1
- Properties:
- ChEMBL ID: CHEMBL4062896
- Molecule type: Small molecule
- Molecular weight: 509.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 89.42
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 9.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity of the compound assessed as formation of Fe2+-compound complex at 37.5 uM after 30 mins by UV-vis absorption spectra analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)CC)c1
- Properties:
- ChEMBL ID: CHEMBL4563460
- Molecule type: Unknown
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.15
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## 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: CCN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1
- Properties:
- ChEMBL ID: CHEMBL4466019
- Molecule type: Unknown
- Molecular weight: 325.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Quorum sensing system in Chromobacterium violaceum CV026 after 24 hrs by agar-well diffusion method
- Assay organism: Chromobacterium violaceum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL3337991
- Molecule type: Small molecule
- Molecular weight: 304.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.86

## 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: COc1ccc(CCc2cc(O)cc(O)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3634640
- Molecule type: Small molecule
- Molecular weight: 274.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in C57BL/6J mouse model of DSS-induced colon inflammation assessed as reduction of colon MIP1gamma level at 2.1 mg/kg/day, po for 21 days followed by compound dosing for 8 days co-administered with DSS followed by 2.1 mg/kg/day, po dosing for 6 days in absence of DSS measured on days 29 and day 35 by chemiluminescence assay
- Assay organism: Mus musculus
- Assay tissue: Colon
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1812998
- Molecule type: Small molecule
- Molecular weight: 516.59
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 145.91
- LogP: 3.36
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.16

## 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: OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL142652
- Preferred name: PICEID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 390.39
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 139.84
- LogP: 0.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780 cells after 2 days by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(C)/C=C2/OC(=O)C(COC(C)=O)=C21
- Properties:
- ChEMBL ID: CHEMBL4127991
- Molecule type: Small molecule
- Molecular weight: 386.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.97
- LogP: 2.64
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability after 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4097913
- Molecule type: Small molecule
- Molecular weight: 406.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.12
- LogP: 3.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5020; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cl.NCCCNC(=O)c1cn(CCCc2ccccc2)c2cc(Cl)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4079887
- Molecule type: Small molecule
- Molecular weight: 434.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.12
- LogP: 3.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity activity against human MCF7 cells incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(/C=C/Nc2ccccc2)nc2c(Br)cc(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL4846592
- Molecule type: Unknown
- Molecular weight: 421.09
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.78
- LogP: 4.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CN(C)/C=C/c1nc2c(Br)cc(Br)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4876345
- Molecule type: Unknown
- Molecular weight: 373.05
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.99
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Vascular disrupting activity in HUVEC assessed as disruption of capillary-like structure formation on permissive matrix at 0.1 uM after 1 hr by microscopy
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-n2cncc2-c2ccc3ccccc3c2)cc(OC)c1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL582989
- Molecule type: Small molecule
- Molecular weight: 396.87
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.51
- LogP: 5.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## 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: COc1cc(-n2cncc2-c2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL221473
- Molecule type: Small molecule
- Molecular weight: 360.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.51
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of jack beans alpha-mannosidase at 2 mM after 10 to 30 mins
- Assay organism: Canavalia ensiformis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.NCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
- Properties:
- ChEMBL ID: CHEMBL1271963
- Molecule type: Small molecule
- Molecular weight: 327.83
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 122.54
- LogP: -1.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.39

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
- Properties:
- ChEMBL ID: CHEMBL1271962
- Molecule type: Small molecule
- Molecular weight: 332.47
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 96.52
- LogP: 0.53
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr
- Assay organism: Staphylococcus aureus
- Target name: Topoisomerase IV
- Target type: PROTEIN COMPLEX
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
- Properties:
- ChEMBL ID: CHEMBL2424885
- Molecule type: Small molecule
- Molecular weight: 497.58
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 138.72
- LogP: 1.81
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1ccc2nccc([C@H](O)[C@@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1
- Properties:
- ChEMBL ID: CHEMBL2424889
- Molecule type: Small molecule
- Molecular weight: 497.58
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 138.72
- LogP: 1.81
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/[C@H]2OC(OC)[C@@H]3OC(C)(C)O[C@H]23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL404861
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 2.31
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.92

## 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: COc1cc(/C=C/[C@H]2OC(OC)[C@@H]3OC(C)(C)O[C@H]23)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL271474
- Molecule type: Small molecule
- Molecular weight: 350.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 64.61
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0