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: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Thromboxane A2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCC/C=C\CC1C2CCC(O2)C1CSc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL176190
- Molecule type: Small molecule
- Molecular weight: 346.49
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.77
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCCNC(=O)CSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL426586
- Molecule type: Small molecule
- Molecular weight: 369.53
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 3.24
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as reduction in cell viability at 10 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NC3CCCNC3)c2)c(Cl)c1Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5434165
- Molecular weight: 537.88
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.25
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(C(=O)Nc2ccccc2OCc2cccc(C(=O)NC3CCNC3)c2)c(Cl)c1Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5433691
- Molecular weight: 523.85
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.25
- LogP: 4.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli DH5alpha assessed as inhibition of protein interaction with OdDHL at 1 to 10 uM after 1.5 hrs by beta-galactosidase reporter gene assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL402978
- Preferred name: GINGEROL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 294.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.23
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.65

## 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: CCCCCC(O)CC(=O)/C=C/c1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4068362
- Molecule type: Small molecule
- Molecular weight: 292.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.31
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against ERalpha positive human MCF7 cells after 72 hrs by MTS/PMS 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(NC1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL473541
- Molecule type: Small molecule
- Molecular weight: 353.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## 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: CC(=O)NC1=C(c2ccccc2Cl)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL473034
- Molecule type: Small molecule
- Molecular weight: 325.75
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 3.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human U251MG cells at 5 uM for 72 hrs by cyquant assay
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C/C(=C\CO)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2
- Properties:
- ChEMBL ID: CHEMBL3628031
- Molecule type: Small molecule
- Molecular weight: 394.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.52
- LogP: 0.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.47

## 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: C[C@@H]1C[C@H](O)C2=C(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2
- Properties:
- ChEMBL ID: CHEMBL3628040
- Molecule type: Small molecule
- Molecular weight: 494.46
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MOR expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(CNC(=O)NCCc1ccccc1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL5624836
- Molecular weight: 329.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 44.37
- LogP: 2.97
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CN(C)C(CNC(=O)NCc1ccc(C(F)(F)F)cc1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL5624758
- Molecular weight: 383.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 44.37
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viability at 2 to 10 uM incubated for 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1C(=O)Nc2ccc3c(c2[C@@]1(O)c1ccc(C(F)(F)F)cc1)O[C@@](C)(CCC=C(C)C)C=C3
- Properties:
- ChEMBL ID: CHEMBL5422334
- Molecular weight: 487.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## 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: CO[C@@H]1C(=O)Nc2ccc3c(c2[C@@]1(O)c1ccc(Br)cc1)O[C@@](C)(CCC=C(C)C)C=C3
- Properties:
- ChEMBL ID: CHEMBL5394212
- Molecular weight: 498.42
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 5.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae ATCC 10031 at 200 ug/mL
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1
- Properties:
- ChEMBL ID: CHEMBL463548
- Preferred name: DEHYDROXYNOCARDAMINE
- Molecule type: Small molecule
- Molecular weight: 584.72
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 197.48
- LogP: 0.75
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.22

## 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=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1
- Properties:
- ChEMBL ID: CHEMBL517615
- Preferred name: DESMETHYLENYLNOCARDAMINE
- Molecule type: Small molecule
- Molecular weight: 586.69
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 208.92
- LogP: 0.46
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Ebola virus constitutively expressed firefly infected in human Huh-7 cells expressing pretreated for 1 hrs followed by viral infection and measured after 24 hrs by dual luciferase reporter assay
- Assay organism: Ebolavirus
- Target name: Ebolavirus
- Target type: ORGANISM
- Target organism: Ebolavirus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOCCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(N)ncnn23)O[C@@H]1CO[P@@](=O)(N[C@H](C)C(=O)OCC(CC)CC)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5079736
- Molecule type: Unknown
- Molecular weight: 814.92
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 218.85
- LogP: 6.41
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCOCCC(=O)O[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(N[C@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@]1(C#N)c1ccc2c(N)ncnn12
- Properties:
- ChEMBL ID: CHEMBL5077949
- Molecule type: Unknown
- Molecular weight: 814.92
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 218.85
- LogP: 6.41
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus H3N2 subtype infected in african green monkey vero cells assessed as inhibition of viral induced cytopathic effect by CPE assay
- Assay organism: Influenza A virus
- Assay cell type: Vero
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5267179
- Molecular weight: 330.47
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.69
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells by CellTiter-Blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc4ccc(Cl)cc4[nH]3)c2c1
- Properties:
- ChEMBL ID: CHEMBL406927
- Molecule type: Small molecule
- Molecular weight: 495.02
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.87
- LogP: 5.95
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3ncc(-c4ccccc4)[nH]3)c2c1
- Properties:
- ChEMBL ID: CHEMBL407959
- Molecule type: Small molecule
- Molecular weight: 486.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.87
- LogP: 5.81
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in ICR mouse assessed as reduction in immobility time at 10 mg/kg, iv after 0.5 hrs by forced swimming test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc(OC(c2ccc3ccccc3c2)C2CNC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2171417
- Molecule type: Small molecule
- Molecular weight: 325.84
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.76

## 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: COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL637
- Preferred name: VENLAFAXINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 277.41
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK1A (unknown origin)
- 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: COc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL269538
- Preferred name: HARMINE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2cc(-c3ccncc3)n[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3338893
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N(C(C)C)C(C)C)c(OC)cc1CCN.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5590167
- Molecular weight: 353.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.72
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.81

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C(C)=O)c(OC)cc1CCN.Cl
- Properties:
- ChEMBL ID: CHEMBL5592656
- Molecular weight: 259.73
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.55
- LogP: 1.83
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus thermoproteolyticus thermolysin
- Assay organism: Bacillus thermoproteolyticus
- Target name: Thermolysin
- Target type: SINGLE PROTEIN
- Target organism: Bacillus thermoproteolyticus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Cl)c1NC(=O)c1cccc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL464808
- Molecule type: Small molecule
- Molecular weight: 306.71
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## 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 47000; units nM; pChEMBL 4.33
- type IC50; relation =; value 46989.41; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL459183
- Molecule type: Small molecule
- Molecular weight: 425.53
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.91
- LogP: 1.71
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 10.19