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: Inhibition of Mn(II) form of human methionine aminopeptidase1 expressed in Escherichia coli at 100 mM
- Assay organism: Homo sapiens
- Target name: Methionine aminopeptidase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H](C(=O)NC1Cc2ccccc2C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1738933
- Molecule type: Small molecule
- Molecular weight: 377.48
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 99.02
- LogP: 0.97
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5580; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CO[C@@H](C(=O)NCCC(c1ccccc1)c1ccco1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2181034
- Molecule type: Small molecule
- Molecular weight: 445.56
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.16
- LogP: 2.62
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger assessed as inhibition of spore germination at 25 ug/well after 48 hrs by agar well diffusion method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: NC(=S)N1N=C(Nc2nc(-c3ccc(Cl)cc3)co2)C[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3290807
- Molecule type: Small molecule
- Molecular weight: 432.34
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.68
- LogP: 5.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2coc(NC3=NN(C(N)=S)[C@@H](c4ccc(C)cc4)C3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3290806
- Molecule type: Small molecule
- Molecular weight: 391.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.68
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged DCN1 PONY domain (unknown origin)/human N-terminal acetylated UBC12 (1 to 12 residues) protein-protein interaction incubated for 1 hr by HTRF analysis
- Assay organism: Homo sapiens
- Target name: DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(F)cc3)nc2n1.Cl
- Properties:
- ChEMBL ID: CHEMBL5267017
- Molecular weight: 482.01
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 89.92
- LogP: 2.99
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SC(C)C)nc2n1.Cl
- Properties:
- ChEMBL ID: CHEMBL5280442
- Molecular weight: 415.98
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 89.92
- LogP: 2.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tankyrase1/2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tankyrase 1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
- Properties:
- ChEMBL ID: CHEMBL2431805
- Molecule type: Small molecule
- Molecular weight: 312.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.75
- LogP: 3.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc2cccnc12)c1ccc(N2C[C@@H]3[C@H](C2)[C@@H]2C=C[C@H]3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2431798
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 4.75
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL430843
- Molecule type: Protein
- Molecular weight: 699.82
- Heavy atoms: 51
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 268.36
- LogP: -0.19
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11100; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL264190
- Molecule type: Protein
- Molecular weight: 685.79
- Heavy atoms: 50
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 7
- TPSA: 265.86
- LogP: -0.37
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae isolate FADDI-KP032 infected in mouse assessed as reduction in bacterial count in blood at 4 mg/kg, ip measured after 4 hrs
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1088938
- Preferred name: POLYMYXIN B2
- Molecule type: Small molecule
- Molecular weight: 1189.47
- Heavy atoms: 84
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 490.66
- LogP: -5.63
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.03

## 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(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4125773
- Molecule type: Small molecule
- Molecular weight: 1130.36
- Heavy atoms: 79
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 19
- TPSA: 505.1
- LogP: -7.85
- Rotatable bonds: 26
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human PC3 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1([C@@H](O)c2ccc(Cl)cc2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1806853
- Molecule type: Small molecule
- Molecular weight: 439.85
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.36
- LogP: 3.94
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 988; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C[C@]1([C@@H](O)c2ccc(Br)cc2)NC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1806848
- Molecule type: Small molecule
- Molecular weight: 493.73
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: OVSAHO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc2ccccc2c1)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL5420715
- Molecular weight: 994.05
- Heavy atoms: 71
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 264.86
- LogP: 4.18
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46900; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: COC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL5409379
- Molecular weight: 880.89
- Heavy atoms: 63
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 235.76
- LogP: 3.65
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Mitochondrial peptide methionine sulfoxide reductase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1
- Properties:
- ChEMBL ID: CHEMBL3214347
- Molecule type: Small molecule
- Molecular weight: 345.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.15
- LogP: 1.17
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## 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 IC50; value 102427; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCN(/N=C/C=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1998379
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.46
- LogP: 1.6
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus after 24 hrs by broth micro dilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@]2([N+](=O)[O-])CN3CCC[C@@H]3C[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1642249
- Preferred name: CYCLOPYAMINE A
- Molecule type: Small molecule
- Molecular weight: 467.57
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.99
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.49

## 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: COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@@]2([N+](=O)[O-])CN3CCC[C@@H]3C[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1642250
- Preferred name: CYCLOPYAMINE B
- Molecule type: Small molecule
- Molecular weight: 467.57
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.99
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]DOI from human dopamine D4 receptor by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ncccc23)C1
- Properties:
- ChEMBL ID: CHEMBL513776
- Molecule type: Small molecule
- Molecular weight: 327.82
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.15
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.78

## 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 Ki; relation =; value 1213; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: c1cnc(N2CCN(Cc3c[nH]c4ncccc34)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL460644
- Molecule type: Small molecule
- Molecular weight: 294.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.94
- LogP: 1.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro cytotoxic activity was determined against ileocecal carcinoma (HCT-8) cell line; Not active
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL113296
- Molecule type: Small molecule
- Molecular weight: 422.66
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 8.88
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.23

## 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 ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nccc2c1[nH]c1cc(OC(C)C)ccc12
- Properties:
- ChEMBL ID: CHEMBL113245
- Molecule type: Small molecule
- Molecular weight: 240.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC[C@@H](OP(=O)(O)O)[C@@H](O)CC[C@@H](O)[C@@H](O)CC[C@@H](O)CCCCCCC(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4569363
- Molecule type: Unknown
- Molecular weight: 669.83
- Heavy atoms: 45
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 214.08
- LogP: 5.1
- Rotatable bonds: 32
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.03

## 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: CCCCCCCCCCCCCC[C@@H](OP(=O)(O)O)[C@@H](O)CCCO
- Properties:
- ChEMBL ID: CHEMBL4483388
- Molecule type: Unknown
- Molecular weight: 396.51
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.22
- LogP: 4.69
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cells assessed as inhibition of L-AP4-induced calcium mobilization incubated for 30 mins prior to L-AP4 induction by Fluo-4 AM staining-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL3410224
- Molecule type: Small molecule
- Molecular weight: 343.76
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 4.22
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CN1Cc2c(C#Cc3ccccc3)ncn2-c2cccc(Cl)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3410222
- Molecule type: Small molecule
- Molecular weight: 347.81
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 3.51
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of [3H]citalopram for serotonin transporter in monkey
- Assay organism: Cercopithecidae
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL2079586
- Molecule type: Small molecule
- Molecular weight: 277.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL1201203
- Preferred name: BENZTROPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.44
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.62