jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of TG2 degradation in human OVCAR-5 cells assessed as reduction in TG2 level at 10 uM incubated for 6 hrs in presence of VHL-L by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-5
- Target name: Protein-glutamine gamma-glutamyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N(C)CCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5403112
- Molecular weight: 876.1
- Heavy atoms: 63
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 191.01
- LogP: 5.79
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(N(C)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5404923
- Molecular weight: 1052.31
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 227.93
- LogP: 5.86
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MKN45 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: MKN-45
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2043367
- Molecule type: Small molecule
- Molecular weight: 520.61
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 89.22
- LogP: 5.16
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49000; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Alpha glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CCC=C(C)C)C(O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12
- Properties:
- ChEMBL ID: CHEMBL4203265
- Molecule type: Small molecule
- Molecular weight: 464.56
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 5.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## 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 10100; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNS(=O)(=O)c4ccccc4[N+](=O)[O-])cc23)c2c[nH]c3ccc(C(=O)NNS(=O)(=O)c4ccccc4[N+](=O)[O-])cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4437002
- Molecule type: Unknown
- Molecular weight: 822.84
- Heavy atoms: 58
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 268.4
- LogP: 5.2
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using GM3 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Sialidase-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4076203
- Molecule type: Small molecule
- Molecular weight: 494.5
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 167.03
- LogP: 0.57
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL96712
- Preferred name: NEU5AC2EN
- Molecule type: Small molecule
- Molecular weight: 291.26
- Heavy atoms: 20
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 156.55
- LogP: -3.07
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of mitochondrial uncoupling in rat L6 cells assessed as oxygen consumption rate measured over 90 mins by oxygen consumption rate by seahorse assay
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL4514654
- Molecule type: Unknown
- Molecular weight: 366.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 97.99
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## 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 EC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: Cc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL4471073
- Molecule type: Unknown
- Molecular weight: 332.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.76
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 expressing JRFL envelope infected in human HeLa67 cells expressing CD4 and CCR5 receptors assessed as inhibition of luciferase activity after 3 days by single cycle pseudotype assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HeLa67
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCc5c(cccc5-c5ccccn5)C4)c[nH]c23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3746041
- Molecule type: Small molecule
- Molecular weight: 535.56
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 145.96
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.14; units nM; pChEMBL 9.85

## Query Molecule B
- Canonical SMILES: CCC1c2cccc(-c3ccccc3)c2CCN1C(=O)C(=O)c1c[nH]c2c(-n3cnc(C)n3)ncc(OC)c12
- Properties:
- ChEMBL ID: CHEMBL3746732
- Molecule type: Small molecule
- Molecular weight: 520.59
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(CC/C=C(\C)CC[C@H]12)C(=O)O3
- Properties:
- ChEMBL ID: CHEMBL470287
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 3.79
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O
- Properties:
- ChEMBL ID: CHEMBL1081333
- Preferred name: EPINODOSIN
- Molecule type: Small molecule
- Molecular weight: 362.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NK1 receptor
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccccc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL52330
- Molecule type: Small molecule
- Molecular weight: 502.42
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.24
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.09; units nM; pChEMBL 10.05

## Query Molecule B
- Canonical SMILES: O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL140745
- Molecule type: Small molecule
- Molecular weight: 520.41
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.24
- LogP: 4.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 10.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC3 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Cc2cn(CCCCCCC(=O)NO)c3ccc(-c4c(C)noc4C)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4752047
- Molecule type: Unknown
- Molecular weight: 459.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.29
- LogP: 6.27
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)c(Cc1cccc(C(F)(F)F)c1)cn2CCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL5279294
- Molecular weight: 513.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.29
- LogP: 6.98
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GSHR by FLIPR assay
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
- Properties:
- ChEMBL ID: CHEMBL251572
- Molecule type: Small molecule
- Molecular weight: 484.65
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.77
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.16; units nM; pChEMBL 9.8

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1cccc(-c3ccccn3)c1)CC2
- Properties:
- ChEMBL ID: CHEMBL251366
- Molecule type: Small molecule
- Molecular weight: 478.62
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.77
- LogP: 3.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Helicobacter pylori urease assessed as ammonia production at 100 uM preincubated for 3 hrs measured by indophenol method
- Assay organism: Helicobacter pylori
- Target name: Urease subunit alpha/Urease subunit beta
- Target type: PROTEIN COMPLEX
- Target organism: Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)

## Reference Molecule A
- Canonical SMILES: O=C1C=C(NC2CC2)C(=O)C=C1NC1CC1
- Properties:
- ChEMBL ID: CHEMBL2058755
- Molecule type: Small molecule
- Molecular weight: 218.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.2
- LogP: 0.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## 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: O=C1C=C(NCCNc2ccccc2)C(=O)C=C1NCCNc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2058476
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 82.26
- LogP: 2.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against prostate cancer PC-3 cell line
- 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: COc1cc(C(=O)/C=C/c2ccccc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL32353
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41120; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL190381
- Molecule type: Small molecule
- Molecular weight: 328.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.37
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse BV2 cells assessed as reduction in cell viability at 1 to 100 uM after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1c(O)cc(O)c2c(=O)cc(C(C)C)oc12
- Properties:
- ChEMBL ID: CHEMBL4164477
- Molecule type: Small molecule
- Molecular weight: 288.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 3.84
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

## 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: CC(C)=CC[C@@]1(O)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL4167953
- Molecule type: Small molecule
- Molecular weight: 364.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimigratory activity against human MDA-MB-231 cells after 24 hrs by wound healing assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCC
- Properties:
- ChEMBL ID: CHEMBL1813335
- Molecule type: Small molecule
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 5.93
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4830; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1813338
- Molecule type: Small molecule
- Molecular weight: 441.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 6.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of amyloid beta (1 to 42) (unknown origin) assembly assessed as morphological changes in amyloid beta (1 to 42) aggregates at 1 mM incubated for 3 days by FE-SEM image analysis relative to control
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccccc1OC)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5429003
- Molecular weight: 647.64
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 110.14
- LogP: 7.5
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.12

## 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: CCOP(=O)(OCC)C(Nc1cccc(Cl)c1Cl)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5402496
- Molecular weight: 686.5
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.91
- LogP: 8.8
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1