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: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability preincubated for 1 hr followed by light irradiation at 3.2 J/cm2 for 10 to 180 secs and measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNc1cc2[s+]c3cc(N(CC)CC)ccc3nc2c2ccc(C)nc12.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4471206
- Molecule type: Unknown
- Molecular weight: 427.02
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCNc1cc2[s+]c3cc(N(CC)CC)ccc3nc2c2ccc(C)nc12.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4558308
- Molecule type: Unknown
- Molecular weight: 483.13
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc12
- Properties:
- ChEMBL ID: CHEMBL560642
- Molecule type: Small molecule
- Molecular weight: 469.42
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.62
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL550290
- Molecule type: Small molecule
- Molecular weight: 538.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.86
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Aspergillus niger incubated for 4 days by broth microdilution method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)OC[C@@](O)(Cc1ccc(O)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL3594096
- Molecule type: Small molecule
- Molecular weight: 316.31
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 1.66
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CS/C=C/C(=O)OC[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3594098
- Molecule type: Small molecule
- Molecular weight: 238.31
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.53
- LogP: 2.14
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: DNA topoisomerase II
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)C3CCC4C(C)(C)C(=O)C(Br)=C[C@]4(C)C3=CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL193251
- Molecule type: Small molecule
- Molecular weight: 535.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 7.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18270; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: Cl.Cl.OCCN1CCN=C1c1ccc(-c2ccc(-c3ccc(C4=NCCN4CCO)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL170447
- Molecule type: Small molecule
- Molecular weight: 517.46
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 84.8
- LogP: 3.57
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Cocaine esterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
- Properties:
- ChEMBL ID: CHEMBL3753688
- Molecule type: Small molecule
- Molecular weight: 598.72
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.79
- LogP: 6.96
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CCOC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
- Properties:
- ChEMBL ID: CHEMBL3753864
- Molecule type: Small molecule
- Molecular weight: 586.7
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.79
- LogP: 6.79
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDR by cellular assay
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL459850
- Molecule type: Small molecule
- Molecular weight: 456.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.45
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22; units nM; pChEMBL 7.66

## 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: 0.23

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
- Properties:
- ChEMBL ID: CHEMBL188049
- Molecule type: Small molecule
- Molecular weight: 267.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 3.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: Oc1ccc2nc(-c3cccc4ccccc34)oc2c1
- Properties:
- ChEMBL ID: CHEMBL188527
- Molecule type: Small molecule
- Molecular weight: 261.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.26
- LogP: 4.35
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human HepG2 cells assessed as upregulation of alpha-tubulin acetylation at 6 uM measured after 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2CCCCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4846776
- Molecule type: Unknown
- Molecular weight: 422.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.63
- LogP: 3.19
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- 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: Nc1nc2cc(-c3nn(CCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL4846560
- Molecule type: Unknown
- Molecular weight: 410.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 171
- LogP: 2.25
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against mouse assessed as protection against maximal-electroshock-induced tonic seizure at 15 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](CN)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1059
- Preferred name: PREGABALIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 159.23
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.63

## 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: C[Si](C)(C)C[C@@H](CN)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL2206003
- Molecule type: Small molecule
- Molecular weight: 189.33
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 1.37
- Rotatable bonds: 5
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant indoleamine 2,3-dioxygenase by Eadie-Hofstee plot
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1-c1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL457063
- Molecule type: Small molecule
- Molecular weight: 160.18
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.91
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Sc1cccc(-c2c[nH]cn2)c1
- Properties:
- ChEMBL ID: CHEMBL446387
- Molecule type: Small molecule
- Molecular weight: 176.24
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 28.68
- LogP: 2.37
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against VSV-G enveloped pseudovirus assessed as inhibition of viral entry by pseudotyped particle entry assay
- Assay organism: Vesicular stomatitis virus
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: CC(Nc1nc(N2CCNCC2)nc2cc(Br)ccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4859986
- Molecule type: Unknown
- Molecular weight: 412.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7940; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1N
- Properties:
- ChEMBL ID: CHEMBL4872159
- Molecule type: Unknown
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 79.1
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of thymidine kinase in BHK21 (C13) cells using thymidine as substrate assessed as formation of TMP by Lineweaver-Burk plot analysis
- Assay organism: Mesocricetus auratus
- Assay cell type: BHK21 (C13)
- Target name: Thymidine kinase, cytosolic
- Target type: SINGLE PROTEIN
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CCS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3229812
- Molecule type: Small molecule
- Molecular weight: 286.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.32
- LogP: 0.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.83

## 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 Ki; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCCCCn1c(=O)c(C)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3143490
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.69
- LogP: 0.15
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1 in chicken primary telencephalon neurons assessed as reduction of amyloid beta40 secretion after 24 hrs by ELISA
- Assay organism: Gallus gallus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(-c2ccc(Cc3cn(Cc4ccc(F)cc4)c(N)n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1933455
- Molecule type: Small molecule
- Molecular weight: 417.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 4.93
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(-c2ccc(Cc3cn(Cc4cc(F)cc(F)c4)c(N)n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1933456
- Molecule type: Small molecule
- Molecular weight: 435.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 5.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 4 days by alamar blue 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: N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
- Properties:
- ChEMBL ID: CHEMBL1652738
- Molecule type: Small molecule
- Molecular weight: 340.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.9
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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 IC50; relation =; value 28700; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
- Properties:
- ChEMBL ID: CHEMBL1652737
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of hedgehog pathway in HEK293 cells harbouring TCF-luciferase cocultured with LWnt3A cells by Topflash reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1CCCCC1NC(=O)C1CCN(c2nnc(-n3nccc3CNc3ccccn3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL4517976
- Molecule type: Unknown
- Molecular weight: 480.64
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 100.86
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.53

## 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: Cc1cnc(NCc2ccnn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)nc1
- Properties:
- ChEMBL ID: CHEMBL4473275
- Molecule type: Unknown
- Molecular weight: 495.66
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.75
- LogP: 3.35
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.51

## 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: Anticonvulsant activity in albino Carworth Farms No.1 mouse assessed as protection against maximal electroshock-induced seizure at 30 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H]2CCCN2[C@H](c2ccccc2)C(=O)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1910777
- Molecule type: Small molecule
- Molecular weight: 320.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.82

## 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: Cl.O=C1[C@H](c2ccccc2)N2CCC[C@H]2C(=O)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1910778
- Molecule type: Small molecule
- Molecular weight: 356.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0