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: Anti-invasive activity in human ASPC1 cells assessed as suppression of cell invasion at 25 to 50 uM incubated for 15 mins
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=Cc1cc2c(Nc3ccc4scnc4c3)ncnc2cn1
- Properties:
- ChEMBL ID: CHEMBL5629959
- Molecular weight: 305.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.59
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## 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: CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4779280
- Molecule type: Unknown
- Molecular weight: 383.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)CCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4097113
- Molecule type: Small molecule
- Molecular weight: 535.69
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 124.35
- LogP: 4.01
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52.77; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CCCNNC(=O)/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4069908
- Molecule type: Small molecule
- Molecular weight: 526.64
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.48
- LogP: 4.64
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-N87 cells after 4 days by MTS/cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-N87
- Target name: NCI-N87
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2CC(C)=CC(=O)O2)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL3326878
- Molecule type: Small molecule
- Molecular weight: 459.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.93
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.67; units nM; pChEMBL 8.44

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)O)O2)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL3326875
- Molecule type: Small molecule
- Molecular weight: 519.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.69
- LogP: 3.48
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as cell viability at 1.5 to 5 uM after 25 hrs by MTT assay
- 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: O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL3770780
- Molecule type: Small molecule
- Molecular weight: 441.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 4.64
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCCNc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL3769659
- Molecule type: Small molecule
- Molecular weight: 455.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 5.03
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 LAI replication in MT4 by CPE assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2/C=C1/CC1(F)CO
- Properties:
- ChEMBL ID: CHEMBL224595
- Molecule type: Small molecule
- Molecular weight: 235.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 0.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2/C=C1\CC1(F)CO
- Properties:
- ChEMBL ID: CHEMBL375155
- Molecule type: Small molecule
- Molecular weight: 235.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 0.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced ERK phosphorylation in ICR mouse primary peritoneal macrophages at 10 uM incubated for 2 hrs prior to LPS-challenge measured after 1 hr by Western blot analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL285901
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## 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: COc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL2013138
- Molecule type: Small molecule
- Molecular weight: 274.27
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse P388 cells
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(OC)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL453553
- Molecule type: Small molecule
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.29
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## 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)c2c(=O)c3c(O)cc(OC)cc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL470650
- Preferred name: LICHEXANTHONE
- Molecule type: Small molecule
- Molecular weight: 286.28
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
- Assay organism: Staphylococcus aureus
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5556334
- Molecular weight: 384.87
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.28
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66.62; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5564050
- Molecular weight: 418.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.28
- LogP: 5.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Lysosomal Pro-X carboxypeptidase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1684295
- Molecule type: Small molecule
- Molecular weight: 540.46
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.04
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 173; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](N)C(=O)NC(c1ccncc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1938509
- Molecule type: Small molecule
- Molecular weight: 455.99
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 5.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.97
## 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 by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)[C@@]3(CC[C@]12C)[C@@H](O)C[C@H]1C[C@@H](O)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL4634175
- Molecule type: Unknown
- Molecular weight: 430.67
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 5.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCc3ccc(I)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3774538
- Molecule type: Small molecule
- Molecular weight: 534.3
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.15
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL551148
- Molecule type: Small molecule
- Molecular weight: 425.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against african green monkey Vero cells after 48 hrs by neutral red assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@H]3CC[C@@H](O)[C@@H](C)N3)c[n+]3c2CCC3)CC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL541962
- Preferred name: ISOPROSOPILOSIDINE
- Molecule type: Small molecule
- Molecular weight: 627.04
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 68.4
- LogP: 8.03
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.88
- QED: 0.08

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)c3[n+](c2)CCC3)CC[C@H]1O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1202383
- Preferred name: PROSOPILOSIDINE
- Molecule type: Small molecule
- Molecular weight: 662.49
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 68.4
- LogP: 5.03
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)NC(c1ccncc1)=NC2c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL595051
- Molecule type: Small molecule
- Molecular weight: 383.85
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.35
- LogP: 4.61
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.82

## 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 4920; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: O=C1CCCC2=C1C(c1ccccc1)N=C(c1ccccn1)N2
- Properties:
- ChEMBL ID: CHEMBL594095
- Molecule type: Small molecule
- Molecular weight: 303.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.35
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity in chicken chorioallantoic membrane assessed as inhibition of VEGF/bFGF-induced angiogenesis treated 8 hrs after VEGF/bFGF addition measured after 40 hrs by microscopy
- Assay organism: Gallus gallus
- Assay tissue: Chorioallantoic membrane
- Target name: Chorioallantoic membrane
- Target type: TISSUE
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3287222
- Molecule type: Small molecule
- Molecular weight: 394.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.04
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HeLa cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc(C2CC2)cs1)c1ccoc1
- Properties:
- ChEMBL ID: CHEMBL3747370
- Molecule type: Small molecule
- Molecular weight: 234.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.13
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.89

## 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: CCc1cc2c(=O)[nH]c(-c3ccoc3)nc2s1
- Properties:
- ChEMBL ID: CHEMBL3745803
- Molecule type: Small molecule
- Molecular weight: 246.29
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.89
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0