jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SW 1116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@@]56OCC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5OC(=O)[C@@H]6O
- Properties:
- ChEMBL ID: CHEMBL4544523
- Molecule type: Unknown
- Molecular weight: 542.58
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 130.12
- LogP: 1.84
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1ccc(N2C(=O)[C@H](Oc3ccc(C=O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4458960
- Molecule type: Unknown
- Molecular weight: 407.85
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: inhibition of Glycogen synthase kinase-3
- Target name: Glycogen synthase kinase-3
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL51709
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 3.52
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.81

## 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 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(N4CCN(C)CC4)cc2)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL46181
- Molecule type: Small molecule
- Molecular weight: 449.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 76.48
- LogP: 3.28
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of HIF1alpha expression in human MDA-MB-231 cells at 50 uM incubated for 48 hrs under hypoxia condition by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=CN(C(=O)c2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5402417
- Molecular weight: 465.5
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.37
- LogP: 3.84
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.55

## 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: CCOC(=O)C1=CN(C(=O)c2cc(OC)cc(OC)c2)C=C(C(=O)OCC)C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5440834
- Molecular weight: 465.5
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.37
- LogP: 3.84
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in mouse infected with Candida albicans assessed as reduction in NLRP3 expression in infection tissues at 20 mg/kg, ip administered on days 2,4,6,8,10,12 and measured on day 14 by western blot analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5219013
- Molecular weight: 491.99
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 5.49
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]lysergic acid diethylamide from human recombinant 5HT6 receptor
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1668500
- Molecule type: Small molecule
- Molecular weight: 333.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.33
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1762571
- Molecule type: Small molecule
- Molecular weight: 347.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.79
- LogP: 1.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against R2 mutant cells derived from CHO cells with reduced expression of RFC
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2ncncc2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NC(CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL201067
- Molecule type: Small molecule
- Molecular weight: 895.96
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 19
- TPSA: 270.8
- LogP: 3.47
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCP(=O)(O)CC(CCC(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL381254
- Molecule type: Small molecule
- Molecular weight: 960.98
- Heavy atoms: 67
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 21
- TPSA: 331.04
- LogP: 3.65
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GLP-1 receptor expressed in CHO-K1 cells assessed as cAMP induction by FRET assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Glucagon-like peptide 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4534113
- Molecule type: Unknown
- Molecular weight: 3656.07
- Heavy atoms: 259
- Hydrogen bond donors: 54
- Hydrogen bond acceptors: 51
- TPSA: 1524.13
- LogP: -14.98
- Rotatable bonds: 118
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## 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 EC50; relation =; value 0.07; units nM; pChEMBL 10.15

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4568184
- Molecule type: Unknown
- Molecular weight: 3909.5
- Heavy atoms: 277
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 52
- TPSA: 1553.23
- LogP: -10.26
- Rotatable bonds: 135
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 9.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MSK1
- Target name: Ribosomal protein S6 kinase alpha-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2031893
- Molecule type: Small molecule
- Molecular weight: 528.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.61
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL460472
- Molecule type: Small molecule
- Molecular weight: 539.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.5
- LogP: 4.71
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Potassium channel subfamily T member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5219384
- Molecular weight: 394.54
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.96
- LogP: 1.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(C(=O)N3CCC(C)(C)CC3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5218865
- Molecular weight: 571.14
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.74
- LogP: 2.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RANKL-induced DC-STAMP mRNA expression in mouse BMDM cells at 10 uM preincubated with cells followed by RANKL addition measured after 2 days by real-time PCR analysis
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1CC(=O)c1c(OC)c(C)cc(O)c1C(=O)c1c(OC)cccc1OC
- Properties:
- ChEMBL ID: CHEMBL3577209
- Molecule type: Small molecule
- Molecular weight: 644.67
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 147.05
- LogP: 5.65
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## 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: COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C1=C(c2c(OC)cccc2OC)c2c(O)cc(C)c(OC)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3577208
- Molecule type: Small molecule
- Molecular weight: 626.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 129.98
- LogP: 6.15
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli ATCC 9637 up to 500 ug/ml by agar-dilution-streak method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C=C1C(CC2C[C@H](O)C=C2C)C(C)(C)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL490362
- Preferred name: GODOTOL A
- Molecule type: Small molecule
- Molecular weight: 236.35
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.67
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.72

## 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: C=C1C[C@@H](O)C=C(C)C2C1CC[C@@H](O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL447299
- Preferred name: GODOTOL B
- Molecule type: Small molecule
- Molecular weight: 236.35
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human L02 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccncc4)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@@]3(O)OC2
- Properties:
- ChEMBL ID: CHEMBL5201895
- Molecular weight: 463.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.72
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5240; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccncc4)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
- Properties:
- ChEMBL ID: CHEMBL5196800
- Molecular weight: 479.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.95
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC[C@H](SCCCCCC)C(=O)Nc1c(SC)cc[n+](C)c1SC
- Properties:
- ChEMBL ID: CHEMBL318600
- Molecule type: Small molecule
- Molecular weight: 471.82
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 32.98
- LogP: 7.33
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.75
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CCCCCCCC[C@@H](SCCCCCC)C(=O)Nc1c(SC)cc[n+](C)c1SC
- Properties:
- ChEMBL ID: CHEMBL102912
- Molecule type: Small molecule
- Molecular weight: 471.82
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 32.98
- LogP: 7.33
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.75
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Elicitor activity in Eschscholzia californica Cham. assessed as elicitation of chelirubine formation at 30 uM
- Assay organism: Eschscholzia californica
- Target name: Eschscholzia californica
- Target type: ORGANISM
- Target organism: Eschscholzia californica

## Reference Molecule A
- Canonical SMILES: CC/C=C\CC1C(=O)CCC1CC(=O)NCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL464335
- Molecule type: Small molecule
- Molecular weight: 329.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.39
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## 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\CC1C(=O)CCC1CC(=O)NCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL512943
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: 3.1
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Topoisomerase I (unknown origin) using pBR322 DNA as substrate at 200 uM incubated for 15 mins by EtBr staining based agarose gel electrophoresis method relative to control
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c1ncc3ccccc3c1n2CCCN1CCN(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5590880
- Molecular weight: 416.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 33.53
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.45

## 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: COc1ccc2c(c1)c1ncc3ccccc3c1n2CCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5592112
- Molecular weight: 388.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 33.53
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0