jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK
- Target name: Synaptic vesicular amine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)c(Br)c5c4CCN(C2)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL5188726
- Molecular weight: 389.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.26
- LogP: 4.7
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(C#N)ccc5n4C)CCN(C2)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL5188930
- Molecular weight: 319.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.96
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@H](NC=O)[C@@]21O
- Properties:
- ChEMBL ID: CHEMBL1651465
- Molecule type: Small molecule
- Molecular weight: 510.38
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.02
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
- Properties:
- ChEMBL ID: CHEMBL3545252
- Preferred name: DOCETAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 861.94
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 318.95
- LogP: 0.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 9.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotective activity against H2O2-induced apoptosis in human SH-SY5Y cells assessed as decrease in Bax levels at 1 uM preincubated for 24 hrs followed by H2O2 addition measured after 1 hr by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3nnccn3c2-c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4163128
- Molecule type: Small molecule
- Molecular weight: 308.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.31
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## 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: COc1ccc(-c2nc3nnccn3c2-c2ccc(C)c([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4176408
- Molecule type: Small molecule
- Molecular weight: 361.36
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 95.45
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in expression of reduced glutathione in human A375 cells up to 500 nM preincubated for 24 hrs followed by exposure to light with fluence rate of 7.5 mW/cm2 at 10 J and measured after 24 hrs by mercury orange staining-based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCc1nn2c(c1CO)CC1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n3)C1C2)C=C4
- Properties:
- ChEMBL ID: CHEMBL4162330
- Molecule type: Small molecule
- Molecular weight: 616.73
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 115.64
- LogP: 7.12
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.17

## 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: OCc1nn2c(c1CO)CC1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)C1C2
- Properties:
- ChEMBL ID: CHEMBL4176389
- Molecule type: Small molecule
- Molecular weight: 616.73
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 115.64
- LogP: 7.12
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial IMP-1 using meropenem as substrate incubated for 1 hr by spectrometry analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C(=S)NN=C(c1ccccn1)c1ccccn1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2203744
- Molecule type: Small molecule
- Molecular weight: 353.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.41
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## 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 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)CBr
- Properties:
- ChEMBL ID: CHEMBL177837
- Preferred name: BROMOPYRUVATE
- Molecule type: Small molecule
- Molecular weight: 166.96
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 0.03
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of renin (unknown origin)
- Assay organism: Homo sapiens
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL230153
- Molecule type: Small molecule
- Molecular weight: 355.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(c1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL2437490
- Molecule type: Small molecule
- Molecular weight: 417.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.29
- LogP: 4.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Phytotoxicity against Physalis ixocarpa assessed as inhibition of shoot development during seeding stage after 120 hr
- Assay organism: Physalis ixocarpa
- Target name: Physalis ixocarpa
- Target type: ORGANISM
- Target organism: Physalis ixocarpa

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc2c(c1)C[C@H](C(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL2271143
- Preferred name: 10,11-DIHYDRO TREMETONE
- Molecule type: Small molecule
- Molecular weight: 204.27
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20100; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1Cc2c(ccc(C(C)=O)c2OC(C)=O)O1
- Properties:
- ChEMBL ID: CHEMBL2271140
- Preferred name: 4-ACETYL TREMETONE
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.69
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
- Assay organism: Trypanosoma cruzi
- Target name: Farnesyl diphosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4464077
- Molecule type: Unknown
- Molecular weight: 321.22
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 1.53
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: CCCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4470596
- Molecule type: Unknown
- Molecular weight: 335.25
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 1.92
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 1 hr before LPS challenge measured after 3 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL1929217
- Molecule type: Small molecule
- Molecular weight: 448.98
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)cc2Cl)s1
- Properties:
- ChEMBL ID: CHEMBL1929229
- Molecule type: Small molecule
- Molecular weight: 473.99
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.33
- LogP: 4.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Cryptococcus neoformans up to 200 ug/ml
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1762195
- Molecule type: Small molecule
- Molecular weight: 386.84
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.94
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.68

## 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: CN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1762192
- Molecule type: Small molecule
- Molecular weight: 344.81
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.87
- LogP: 2.92
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Citrate synthase, 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 = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 62370.32; units nM; pChEMBL 4.21

## 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: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Staphylococcus aureus NCTC 8325 peptidase activity of clpP expressed in Escherichia coli BL21 after 10 mins using SLY-AMC as substrate by fluorescence assay
- Assay organism: Staphylococcus aureus
- Target name: ATP-dependent Clp protease proteolytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus (strain NCTC 8325)

## Reference Molecule A
- Canonical SMILES: C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1933114
- Molecule type: Small molecule
- Molecular weight: 301.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 4.47
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1933113
- Molecule type: Small molecule
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 5.08
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P-gp in doxorubicin-resistant human HT-29 cells overexpressing P-gp assessed as increase in doxorubicin retention 1 uM in presence of 5 uM doxorubicin measured after 24 hrs by spectrophotometric method
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)OCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5219238
- Molecular weight: 751.83
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 150.66
- LogP: 6.19
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## 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: COc1cc(C(=O)OCCCCCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5219651
- Molecular weight: 765.85
- Heavy atoms: 55
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 150.66
- LogP: 6.58
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability after 48 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: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL289191
- Preferred name: LUPEOL
- Molecule type: Small molecule
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.02
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25180; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1097764
- Preferred name: LUDARTIN
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 2.37
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6 in human liver microsomes incubated for 15 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5571836
- Molecular weight: 575.64
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.94
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28300; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5572540
- Molecular weight: 557.65
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.94
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.42