jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in human primary macrophages assessed as inhibition of LPS-induced TNFalpha mRNA expression at 10 uM measured after 15 to 60 mins by RT-PCR array
- Assay organism: Homo sapiens
- Assay cell type: Macrophage
- Target name: Macrophage
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
- Properties:
- ChEMBL ID: CHEMBL3183531
- Molecule type: Small molecule
- Molecular weight: 417.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.24
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## 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: CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL4786329
- Molecule type: Unknown
- Molecular weight: 417.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.24
- LogP: 3.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical inhibition of phosphorylation of a poly-Glu/Tyr (4:1) peptide substrate by isolated vascular endothelial growth factor receptor 2 (cloned and expressed as a GST-fusion protein).
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL44608
- Molecule type: Small molecule
- Molecular weight: 381.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 5.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL297675
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Xanthomonas oryzae pv. oryzae XKK.12 assessed as growth inhibition at 1.5 X 10'-3 M measured after 1 to 2 days
- Assay organism: Xanthomonas oryzae pv. oryzae
- Target name: Xanthomonas oryzae pv. oryzae
- Target type: ORGANISM
- Target organism: Xanthomonas oryzae pv. oryzae

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C(=O)O)[C@@]2(O)CC1
- Properties:
- ChEMBL ID: CHEMBL1934132
- Preferred name: SPHAEROPSIDIN C
- Molecule type: Small molecule
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.76

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C[C@]1(C)C=C2[C@@H](O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1
- Properties:
- ChEMBL ID: CHEMBL1934131
- Preferred name: SPHAEROPSIDIN B
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP9
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CNC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL95089
- Molecule type: Small molecule
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.13
- LogP: 1.03
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 293; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL385517
- Preferred name: SAXAGLIPTIN ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.35
- LogP: 1.16
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MIAPaCa2 cells after 48 hrs in absence of type 1 collagen coated surface by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@H]2CC=CC(=O)O2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL502569
- Molecule type: Small molecule
- Molecular weight: 238.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1230; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: CCCCc1ccc(C2CC=CC(=O)O2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4081994
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Elongation factor 1-gamma
- 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 = 9.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 0.49; units nM; pChEMBL 9.31

## 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: 7.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: DCN1-like protein 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5085822
- Molecule type: Unknown
- Molecular weight: 542.05
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 120.86
- LogP: 4.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28940; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4592844
- Molecule type: Unknown
- Molecular weight: 380.52
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.46
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against PTX-resistant human NCI-H460 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1949789
- Molecule type: Small molecule
- Molecular weight: 361.83
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 2.6
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1949788
- Molecule type: Small molecule
- Molecular weight: 361.83
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 2.6
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tubulin (unknown origin) at 2 uM after 30 to 60 mins by HTS assay
- Assay organism: Homo sapiens
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)c(C2=NOC(COc3ccc(-c4nnnn4-c4cc(OC)c(OC)c(OC)c4)cc3N)C2)c1
- Properties:
- ChEMBL ID: CHEMBL3219374
- Molecule type: Small molecule
- Molecular weight: 550.55
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 137.36
- LogP: 3.66
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## 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(-n2nnnc2-c2ccc(OCC3CC(c4ccccc4F)=NO3)c(N)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3219375
- Molecule type: Small molecule
- Molecular weight: 520.52
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 3.65
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Src kinase
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccnc4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL67259
- Molecule type: Small molecule
- Molecular weight: 475.34
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.06
- LogP: 5.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccnc4)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL179802
- Molecule type: Small molecule
- Molecular weight: 436.47
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.29
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human OATP1B1 expressed in HEK293 cells assessed as reduction in pivastatin uptake at 25 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Solute carrier organic anion transporter family member 1B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4451830
- Molecule type: Unknown
- Molecular weight: 373.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 80.39
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## 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: C[C@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4593409
- Molecule type: Unknown
- Molecular weight: 373.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 80.39
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against asexual blood stage Plasmodium falciparum Cam3.II harboring K13 C580Y mutant assessed as reduction in parasite viability measured after 72 hrs by Hoechst/Mitotracker Deep Red staining based high content imaging analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCN(c2nc(C)nc3c2cnn3C)CC1
- Properties:
- ChEMBL ID: CHEMBL5399291
- Molecular weight: 286.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.15
- LogP: 0.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL5399329
- Molecular weight: 273.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.6
- LogP: 1.79
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 3.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
- Assay organism: Homo sapiens
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCC(=O)N1CCc2c(n(Cc3ccccc3)c3ncccc23)C1
- Properties:
- ChEMBL ID: CHEMBL4641471
- Molecule type: Unknown
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: O=C(C[C@H]1CC[C@@H](C(=O)O)CC1)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
- Properties:
- ChEMBL ID: CHEMBL4634540
- Molecule type: Unknown
- Molecular weight: 467.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 4.53
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-BR-3 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(N2C(=O)C[C@]3(c4ccccc4)O[C@H](OC)CC=C23)c1
- Properties:
- ChEMBL ID: CHEMBL1254557
- Molecule type: Small molecule
- Molecular weight: 381.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(N2NC3=CC[C@@H](OC)O[C@@]3(c3ccccc3)CCC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1254237
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.26
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MED50
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in ip dosed Swiss CF1 mouse measured after 4 hrs by MES test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2SCC(=O)N2NC(=O)CNC(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3357327
- Molecule type: Small molecule
- Molecular weight: 385.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 1.73
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.79

## 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 MED50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CNC(=O)c1ccccc1)NN1C(=O)CSC1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3357325
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: 1.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0