jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GGTase 2 in human RPMI8226 cells assessed as reduction in membrane bound Rab6 protein at 5 mM incubated for 48 hrs by immunoblot method
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C(O)(Cc1cccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL397829
- Molecule type: Small molecule
- Molecular weight: 247.14
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 127.95
- LogP: -0.42
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## 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: O=C(O)C(O)(Cc1ccc[n+]([O-])c1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3422845
- Molecule type: Small molecule
- Molecular weight: 263.14
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 142
- LogP: -1.19
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)
- Assay organism: Influenza A virus (A/WSN/1933(H1N1))
- Target name: Nonstructural protein 1
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL352865
- Molecule type: Small molecule
- Molecular weight: 304.82
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.1
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 11220.2; units nM; pChEMBL 4.95; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL406845
- Molecule type: Small molecule
- Molecular weight: 301.78
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human tryptase-beta after 5 mins by fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1C(=O)c2ccc(OC(=O)CCc3ccc(N)cc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1169892
- Molecule type: Small molecule
- Molecular weight: 416.43
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.93
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CN1C(=O)c2ccc(OC(=O)CCc3cnc(N)nc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1171246
- Molecule type: Small molecule
- Molecular weight: 326.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.48
- LogP: 0.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to GABA transporter (unknown origin) 10 umol/L by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL334014
- Molecule type: Small molecule
- Molecular weight: 203.17
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)O[C@@H](C)OC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(C(=O)O)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4793451
- Molecule type: Unknown
- Molecular weight: 429.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.15
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme
- Assay organism: Lacticaseibacillus casei
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Lactobacillus casei

## Reference Molecule A
- Canonical SMILES: C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL166915
- Molecule type: Small molecule
- Molecular weight: 478.47
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse serine racemase using L-serine substrate by reversed-phase HPLC analysis
- Assay organism: Mus musculus
- Target name: Serine racemase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C([O-])C(Cl)(Cl)C(=O)[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3360546
- Molecule type: Small molecule
- Molecular weight: 216.92
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.26
- LogP: -8.33
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.26

## 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: O=C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1794676
- Molecule type: Small molecule
- Molecular weight: 120.06
- Heavy atoms: 8
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.83
- LogP: -1.48
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
- Properties:
- ChEMBL ID: CHEMBL140050
- Preferred name: ETORPHINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 411.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.75

## 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 Ki; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: C=CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
- Properties:
- ChEMBL ID: CHEMBL3622715
- Molecule type: Small molecule
- Molecular weight: 458.55
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.04
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c mouse model of hypereosinophilia assessed as induction of spleen lesions at 350 umol/kg, ip dosed daily 2 hrs before allergen challenge for 10 days and measured 24 hrs after last dose by Gomori's trichrome staining based histological analysis
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4166454
- Molecule type: Small molecule
- Molecular weight: 328.76
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.21
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## 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: COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL126657
- Molecule type: Small molecule
- Molecular weight: 288.73
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: PH and SEC7 domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3cccc4ccccc34)c(Cc3ccccc3)nn12
- Properties:
- ChEMBL ID: CHEMBL4544792
- Molecule type: Unknown
- Molecular weight: 472.5
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 93.3
- LogP: 6.01
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc2c(=O)n(N)c(-c3ccccc3Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL4551164
- Molecule type: Unknown
- Molecular weight: 424.25
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 106.7
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. PAX8: PAX8-dependent cytoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL2356549
- Molecule type: Small molecule
- Molecular weight: 364.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.33
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## 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 AC50; relation >; value 70000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1321622
- Molecule type: Small molecule
- Molecular weight: 335.77
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 71.52
- LogP: 2.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HER2
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL462343
- Molecule type: Small molecule
- Molecular weight: 481
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.4
- LogP: 4.25
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: N#Cc1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL500591
- Molecule type: Small molecule
- Molecular weight: 351.8
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.85
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-Blue hNOD2
- Target name: Nucleotide-binding oligomerization domain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)C)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL5202454
- Molecular weight: 557.57
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 139.9
- LogP: 2.37
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## 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 EC50; relation =; value 1192; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)CNC(=O)/C=C/c1cccc(Oc2ccccc2)c1)C(=O)N[C@H](CCC(=O)OC1CCCC1)C(=O)OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5184036
- Molecular weight: 661.8
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 149.13
- LogP: 4.99
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CUL3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Cullin-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15.06; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-long and the D3 dopamine receptor were developed using the pIRESneo2 bicistronic expression vector (Clontech, Palo Alto, Calif.). Levels of expression of human D2 and D3 dopamine receptors in HEK cells were 57, 941±14,686 fmol/mg protein and 4202±1516 fmol/mg protein, respectively. Competition curves were performed using 125I-IABN. Membrane homogenates (50 μL) were suspended in 50 mM Tris-HCl/150 mM NaCl/10 mM EDTA buffer, pH 7.5 and incubated with 50 μL of 125I-IABN at 37° C. for 60 min. Nonspecific binding was defined using 4 μM (+)-butaclamol. The radioligand concentration used was approximately equal to the Kd value, and the concentration of the competitive inhibitor ranged over five orders of magnitude. Binding was terminated by the addition of cold wash buffer (10 mM Tris-HCl/150 mM NaCl, pH 7.4) and filtration over a glass-fiber filter (Schleicher and Schuell No. 32). Filters were washed with 10 mL of cold buffer, and the radioactivity was quantitated. A Packard Cobra gamma counter was used for 125I-labeled radioligands (efficiency=75%). The protein concentration was determined using a BCA reagent (Pierce) with bovine serum albumin as the protein standard.
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1nc(N2CCN(CCCCNC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL5909832
- Molecular weight: 582.12
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.84
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 644; units nM; pChEMBL 6.19; comment 787707

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1nc(N2CCN(CCCCNC(=O)N3CCN(CC4CC4)CC3)CC2)cc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL6013739
- Molecular weight: 525.66
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.84
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig brain tubulin polymerization by spectrometric method
- Assay organism: Sus scrofa
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2cnoc2-c2ccc(OC)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5190025
- Molecular weight: 345.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.49
- LogP: 5.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.12