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: Inhibition of cell migration in VEGF-C-induced human dermal lymphatic endothelial cells assessed as cell migration at 100 nM incubated for 24 hrs by inverted microscopy based by scratch wound healing assay
- Assay organism: Homo sapiens
- Assay cell type: HDLEC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21
- Properties:
- ChEMBL ID: CHEMBL4303275
- Molecule type: Small molecule
- Molecular weight: 358.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.47
- LogP: 0.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## 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: CN1CCN(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)CC5)ncnc4s3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4874448
- Molecule type: Unknown
- Molecular weight: 616.11
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 67.84
- LogP: 6.14
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha (fluorescence exchange curve)
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL105248
- Molecule type: Small molecule
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.5
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL420047
- Molecule type: Small molecule
- Molecular weight: 398.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.95
- LogP: 6.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCC1806 cells assessed as inhibition of cell growth incubated for 36 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCC1806
- Target name: HCC1806
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35C[C@@H](OC(C)=O)[C@]3(C)[C@H]6[C@H](C)C[C@]7(O[C@@H](OC(=O)CCC(=O)O)[C@@]8(C)O[C@@H]78)O[C@H]6C[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5278572
- Molecular weight: 903.03
- Heavy atoms: 64
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 16
- TPSA: 218.25
- LogP: 5.16
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.13

## 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 2780; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: CC(=O)OC1O[C@]2(C[C@@H](C)[C@H]3[C@H](C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)CC[C@@]67C[C@@]57C[C@@H](OC(C)=O)[C@]34C)O2)[C@@H]2O[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5286455
- Molecular weight: 844.99
- Heavy atoms: 60
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 15
- TPSA: 180.95
- LogP: 5.31
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to hairpin 5'-biotin-d[T10ATAGCTATAT7ATAGCTATA]-3' (unknown origin) assessed as melting temperature at 1 uM by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)/N=C(/NCCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCCN/C(=N\C(C)C)NC(C)C)nn5)nc4c3n2)nn1)NC(C)C
- Properties:
- ChEMBL ID: CHEMBL3109272
- Molecule type: Small molecule
- Molecular weight: 680.91
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 160.04
- LogP: 4.78
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.06

## 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: CC(C)/N=C(/NCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCN/C(=N\C(C)C)NC(C)C)nn5)nc4c3n2)nn1)NC(C)C
- Properties:
- ChEMBL ID: CHEMBL3109271
- Molecule type: Small molecule
- Molecular weight: 652.86
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 160.04
- LogP: 4
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at rat PPARalpha by chimeric transactivation assay
- Assay organism: Rattus norvegicus
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL478725
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.26
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.46

## 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: Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL479002
- Molecule type: Small molecule
- Molecular weight: 412.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.26
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Protein O-GlcNAcase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL3393932
- Molecule type: Small molecule
- Molecular weight: 475.65
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 128.81
- LogP: 3.46
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.24

## 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: OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCI)O[C@@H]2[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3393928
- Molecule type: Small molecule
- Molecular weight: 571.56
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.51
- LogP: 4.81
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at MRP2
- Target name: ATP-binding cassette sub-family C member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL593
- Preferred name: DELAVIRDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 456.57
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.43
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

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

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

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against Beta-D-galactosidase of Aspergillus oryzae at 1 mM; No inhibition
- Assay organism: Aspergillus oryzae
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(C2NCC(O)C2O)cc1C(=O)NC(C)C
- Properties:
- ChEMBL ID: CHEMBL75265
- Molecule type: Small molecule
- Molecular weight: 268.31
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.73
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1cc(C2NCC(O)C2O)oc1C
- Properties:
- ChEMBL ID: CHEMBL87234
- Molecule type: Small molecule
- Molecular weight: 254.29
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.73
- LogP: -0.3
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as inhibition of cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)nc(Nc3ccccc3)nc21)NO
- Properties:
- ChEMBL ID: CHEMBL3621293
- Molecule type: Small molecule
- Molecular weight: 502.58
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 146.09
- LogP: 3.89
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.11

## 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 9040; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP13
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)CCCS)cc1
- Properties:
- ChEMBL ID: CHEMBL402747
- Molecule type: Small molecule
- Molecular weight: 284.4
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.37
- LogP: 2.18
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL148169
- Molecule type: Small molecule
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.76
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MADS cells at 300 nM
- Assay organism: Homo sapiens
- Assay cell type: MADS
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL448751
- Molecule type: Small molecule
- Molecular weight: 291.13
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 155.6
- LogP: -0.58
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.4

## 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: O=C(O)C1(N(CP(=O)(O)O)CP(=O)(O)O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL466499
- Molecule type: Small molecule
- Molecular weight: 317.17
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 155.6
- LogP: -0.04
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GLI1 transcriptional activity in human A375 cells assessed as downregulation of GLI1 mRNA expression at 5 uM incubated for 48 hrs by qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: Zinc finger protein GLI1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)CC)C(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL4633896
- Molecule type: Unknown
- Molecular weight: 449.79
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.43
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## 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: CC1(C)CC(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL4643015
- Molecule type: Unknown
- Molecular weight: 412.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.52
- LogP: 4.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
- Assay organism: Homo sapiens
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL483552
- Molecule type: Small molecule
- Molecular weight: 347.2
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.12
- LogP: 4.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.47

## 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 Ki; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL484780
- Molecule type: Small molecule
- Molecular weight: 347.2
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.12
- LogP: 4.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli assessed as reduction in amyloid beta fibril load at 25 uM after 24 hrs by transmission electron microscopic method
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)Nc1nc(NCCc2ccccc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4070380
- Molecule type: Small molecule
- Molecular weight: 307.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.93
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## 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: CCNc1nc(NCCc2ccccc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4061837
- Molecule type: Small molecule
- Molecular weight: 292.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 3.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged JAK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cnn2cc(-c3ccccc3)cc2c1NC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4472924
- Molecule type: Unknown
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.42
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## 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: COc1ccc(-c2cc3c(N[C@H](CO)CC4CC4)c(C(N)=O)cnn3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4549451
- Molecule type: Unknown
- Molecular weight: 381.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 114.77
- LogP: 2.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.6