jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the ability to inhibit Angiotensin I converting enzyme in rat
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL163682
- Molecule type: Small molecule
- Molecular weight: 414.46
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 135.96
- LogP: 0.84
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL350633
- Molecule type: Small molecule
- Molecular weight: 414.46
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 135.96
- LogP: 0.84
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rabbit B1 receptor by cellular calcium flux assay
- Assay organism: Oryctolagus cuniculus
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@H](O)[C@H](O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL455642
- Molecule type: Small molecule
- Molecular weight: 554.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.94
- LogP: 3.38
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.2; units nM; pChEMBL 7.95

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)nc2)c(=O)c2c(Cl)cccc12
- Properties:
- ChEMBL ID: CHEMBL1834620
- Molecule type: Small molecule
- Molecular weight: 542.08
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.12
- LogP: 5.54
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for SBK1 kinase domain
- Target name: Serine/threonine-protein kinase SBK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1721885
- Preferred name: SU-014813
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 442.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.69
- LogP: 1.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-seizure activity against ICR mouse maximal electroshock seizure model assessed as decrease in seizure stage at 50 mg/kg, IG incubated for 1 hrs followed by PTZ stimulation
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)/N=N/c1c(C(N)=O)nnn1Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL5281894
- Molecular weight: 309.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.76
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## 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: CN(C)/N=N/c1c(C(=O)NCc2ccccc2)nnn1Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL5269607
- Molecular weight: 399.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.77
- LogP: 3.09
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL2011528
- Molecule type: Small molecule
- Molecular weight: 474.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.38
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8800; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: N[C@H]1CN(c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL2011534
- Molecule type: Small molecule
- Molecular weight: 492.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.38
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells assessed as reduction in cell viability at 50 uM by LDH release assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4566635
- Molecule type: Unknown
- Molecular weight: 602.78
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 185.95
- LogP: 1.74
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.19

## 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: CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4558604
- Molecule type: Unknown
- Molecular weight: 355.48
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 144.54
- LogP: -0.55
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 3CL protease using DABCYL-KTSAVLQ-SGFRKME-EDANS fluorogenic peptide as substrate by fluorescence assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1ccc(NC(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4873936
- Molecule type: Unknown
- Molecular weight: 471.49
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.4
- LogP: 3.2
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## 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 12100; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cl)cc1NC(=O)Cn1nc2c(Oc3ccc(C(C)C)cc3)nccn2c1=O
- Properties:
- ChEMBL ID: CHEMBL4846399
- Molecule type: Unknown
- Molecular weight: 451.91
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.52
- LogP: 4.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora B after 60 mins
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc2nc(Nc3ncc(CCNc4ncnc5ccsc45)s3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1078828
- Molecule type: Small molecule
- Molecular weight: 461.5
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 91.41
- LogP: 5.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccsc23)s1
- Properties:
- ChEMBL ID: CHEMBL472202
- Molecule type: Small molecule
- Molecular weight: 396.5
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.83
- LogP: 4.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ATX (unknown origin)
- Assay organism: Homo sapiens
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1S/C(=C\c2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1173671
- Molecule type: Small molecule
- Molecular weight: 463.3
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.07
- LogP: 3.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.7; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3186509
- Molecule type: Small molecule
- Molecular weight: 478.33
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.85
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NZB5 cells expressing wild type PI3K p110alpha assessed as growth inhibition after 5 days by [3H]-thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: NZB5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL2393140
- Molecule type: Small molecule
- Molecular weight: 517.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 113.77
- LogP: 1.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: OCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL2393147
- Molecule type: Small molecule
- Molecular weight: 477.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 110.89
- LogP: 1.19
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Homo sapiens (human) DU145 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL2262795
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.7
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2750; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: CC(C)N(CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2262783
- Molecule type: Small molecule
- Molecular weight: 381.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.91
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against trypomastigote forms of Trypanosoma cruzi Y infected in LLC-MK2 cells assessed as reduction in viable parasites after 24 hrs by Neubauer chamber counting method
- Assay organism: Trypanosoma cruzi
- Assay cell type: LLC-MK2
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3114105
- Molecule type: Small molecule
- Molecular weight: 328.83
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3329516
- Molecule type: Small molecule
- Molecular weight: 373.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat PC12 cells assessed as reduction in cell viability at 3.12 to 50 uM after 24 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ncccc3C)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL3891369
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.66
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## 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: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3F)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL3943450
- Molecule type: Small molecule
- Molecular weight: 397.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stimulation of ERK1/2 phosphorylation in Flp-In-CHO cells incubated for 5 mins
- Assay organism: Cricetulus griseus
- Assay cell type: Flp-In-CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CNC(=S)Nc5ccc(N=C=S)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4746617
- Molecule type: Unknown
- Molecular weight: 564.65
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 161.97
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## 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: O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1=CC2C=CC1CC2
- Properties:
- ChEMBL ID: CHEMBL4754123
- Molecule type: Unknown
- Molecular weight: 498.58
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 154.65
- LogP: 1.05
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to dopamine D1 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4)C3C2)n1C
- Properties:
- ChEMBL ID: CHEMBL3775589
- Molecule type: Small molecule
- Molecular weight: 424.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 63.22
- LogP: 3.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.43

## 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: Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cc[nH]c(=O)c1
- Properties:
- ChEMBL ID: CHEMBL3774411
- Molecule type: Small molecule
- Molecular weight: 504.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.05
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type EZH1 (unknown origin) by AlphaLisa assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EZH1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(N3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5203667
- Molecular weight: 611.83
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.91
- LogP: 5.22
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4637350
- Molecule type: Unknown
- Molecular weight: 625.86
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.91
- LogP: 5.22
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.08