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: Agonist activity at human CXCR4 expressed in mouse C2C12 cells at 20 uM by PathHunter beta-arrestin assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: C2C12
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL15245
- Preferred name: YOHIMBINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.56
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.77

## 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: COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(c3cncc(OC)n3)c3ccccc34)C[C@@H]2CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4756430
- Molecule type: Unknown
- Molecular weight: 478.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 105.09
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COV434 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: COV434
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Macrophage
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(NCCN(C)C)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5184983
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.28
- LogP: 3.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(NCCN(C)C)c3ccccc3n2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5208858
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.51
- LogP: 2.98
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Carna Biosciences #08-176) (5 pM final concentration) was incubated with various concentrations of the inhibitor diluted in DMSO (0.1% final concentration) for 10 minutes at room temperature in 15 mM Tris-HCl (pH 7.5), 0.01% tween 20, 2 mM DTT in 384 well plate format. To initiate the reaction the biotinylated substrate peptide (250 nM final concentration) that contains the phosphorylation site for Syk was added with magnesium (5 mM final concentration) and ATP (25 μM final concentration). Final volume of the reaction was 10 μL. Phosphorylation of the peptide was allowed to proceed for 45′ at room temperature. To quench the reaction and detect the phosphorylated product, 2 nM of a Europium-anti-phosphotyrosine antibody (Perkin Elmer #AD0161) and 70 nM SA-APC (Perkin-Elmer #CR130-100) were added together in 15 mM Tris pH 7.5, 40 mM
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nccc(C(C)C)n2)cc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL3915472
- Molecule type: Small molecule
- Molecular weight: 480.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.23
- LogP: 5.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7; comment 373802

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1CC(C(=O)c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)[C@H](O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL3982098
- Molecule type: Small molecule
- Molecular weight: 534.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 114.3
- LogP: 5.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human 518A2 cells assessed as increase of caspase 9 activity at 5 uM after 8 to 12 hrs by luminometric assay
- Assay organism: Homo sapiens
- Assay cell type: 518A2
- Target name: 518A2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL1095062
- Molecule type: Small molecule
- Molecular weight: 944.56
- Heavy atoms: 66
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 256.76
- LogP: 6.23
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant dopamine D3 receptor by radioligand displacement assay
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL1632217
- Molecule type: Small molecule
- Molecular weight: 452.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.25
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 79.43; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL1631542
- Molecule type: Small molecule
- Molecular weight: 416.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=CC(OCC(F)(F)F)N1c1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5195635
- Molecular weight: 309.65
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.29
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7690; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: O=C1C=CC(OCC(F)(F)F)N1c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL5202392
- Molecular weight: 275.2
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of B-Raf V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4ccccc4)ccc3C)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4211935
- Molecule type: Small molecule
- Molecular weight: 384.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.5
- LogP: 4.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## 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 EC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4216073
- Molecule type: Small molecule
- Molecular weight: 452.44
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.5
- LogP: 5.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Nuclear factor erythroid 2-related factor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL151
- Preferred name: LUTEOLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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
- type Activity; comment Active
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2
- Properties:
- ChEMBL ID: CHEMBL252915
- Preferred name: SESAMIN
- Molecule type: Small molecule
- Molecular weight: 354.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.38
- LogP: 3.22
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase of root development during seeding stage in Trifolium pratense (red clover) at 50 to 300 uM after 120 hr
- Assay organism: Trifolium pratense
- Target name: Trifolium pratense
- Target type: ORGANISM
- Target organism: Trifolium pratense

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccc(C(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2271145
- Preferred name: 4-(ACETATE)ACETOPHENONE
- Molecule type: Small molecule
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## 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: CC(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL401928
- Molecule type: Small molecule
- Molecular weight: 199.05
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human ASPC1 cell line by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)NC(=O)c2ccccc2N(C)C)ccc1Oc1ncc(Br)cn1
- Properties:
- ChEMBL ID: CHEMBL306688
- Molecule type: Small molecule
- Molecular weight: 470.33
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.45
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Nc1ccccc1C(=O)NC(=O)Nc1ccc(Sc2ncc(Br)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL203996
- Molecule type: Small molecule
- Molecular weight: 444.31
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Zinc chelation-dependent inhibition of NDM-1 (unknown origin) expressed in Escherichia coli DH5 alpha using meropenem as substrate preincubated with enzyme for 5 mins followed by substrate addition in the presence of zinc sulfate
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C[C@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL4854653
- Molecule type: Unknown
- Molecular weight: 359.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 140.92
- LogP: 1.35
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## 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(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL858
- Preferred name: EDETIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 292.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 155.68
- LogP: -2.07
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MAO-B using benzylamine as substrate
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL105350
- Preferred name: BISDEMETHOXYCURCUMIN
- Molecule type: Small molecule
- Molecular weight: 308.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2590; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL105360
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
- Assay organism: Mus musculus
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL973
- Preferred name: TERIFLUNOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 270.21
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 73.12
- LogP: 3
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL1956285
- Preferred name: DSM-265
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 415.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 5.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR gamma chimera
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL318696
- Molecule type: Small molecule
- Molecular weight: 652.59
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.5
- LogP: 7.23
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL102004
- Molecule type: Small molecule
- Molecular weight: 649.55
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 8.19
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.4