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: Upregulation in NeuroD1 protein expression in human medulloblastoma cell by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Medulloblastoma cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3414621
- Preferred name: TAZEMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 572.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.9
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- 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: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL3414619
- Molecule type: Small molecule
- Molecular weight: 569.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Saccharomyces cerevisiae RIA 259
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCOCc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2413541
- Molecule type: Small molecule
- Molecular weight: 426.55
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.78
- LogP: 2.61
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.37

## 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: CCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2413542
- Molecule type: Small molecule
- Molecular weight: 421.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.26
- LogP: 0.72
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against DENV2 New Guinea C infected in human Huh7 cells assessed as decrease in viral RNA expression at 10 uM measured up to 72 hrs by firefly luciferase assay
- Assay organism: dengue virus type 2
- Assay cell type: Huh-7
- Target name: dengue virus type 2
- Target type: ORGANISM
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4864689
- Molecule type: Unknown
- Molecular weight: 404.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.45
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.49

## 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: O=C(Nc1nc2cc(O)c(O)cc2s1)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4876394
- Molecule type: Unknown
- Molecular weight: 376.44
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ADCK3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Atypical kinase COQ8A, mitochondrial
- 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 = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 347.01; units nM; pChEMBL 6.46

## 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: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)nn(C)c3C)cc12
- Properties:
- ChEMBL ID: CHEMBL5195086
- Molecular weight: 622.72
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 173.51
- LogP: 2.5
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71.5; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)nc(C)nc3C)cc12
- Properties:
- ChEMBL ID: CHEMBL5171263
- Molecular weight: 634.73
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 181.47
- LogP: 2.86
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: H4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(CCOc2ccccc2)c(=O)n1-c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL1393395
- Molecule type: Small molecule
- Molecular weight: 331.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.05
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32214; units nM; pChEMBL 4.49; comment Active

## Query Molecule B
- Canonical SMILES: COc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1396449
- Molecule type: Small molecule
- Molecular weight: 417.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 1.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NPVF from human NPFF1 expressed in CHO cells by radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuropeptide FF receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL332347
- Molecule type: Small molecule
- Molecular weight: 473.58
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 142.83
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCOC(=O)CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL508974
- Molecule type: Small molecule
- Molecular weight: 602.69
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 184.24
- LogP: 2.28
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CN(c2ccc(C)c(C)c2)N=C14
- Properties:
- ChEMBL ID: CHEMBL2402645
- Molecule type: Small molecule
- Molecular weight: 476.71
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 41.9
- LogP: 7.07
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32490; units nM; pChEMBL 4.49

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cnn(-c2ccccc2Br)c14
- Properties:
- ChEMBL ID: CHEMBL2402654
- Molecule type: Small molecule
- Molecular weight: 525.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 7.11
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC823 cells
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@H]4O[C@]342)C1
- Properties:
- ChEMBL ID: CHEMBL401421
- Molecule type: Small molecule
- Molecular weight: 426.55
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 4.83
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.5

## 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 19800; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
- Properties:
- ChEMBL ID: CHEMBL250172
- Preferred name: BUFOGENIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 384.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.97
- LogP: 4.26
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Drug metabolism in rat liver microsomes assessed as sulfoxide metabolite formation at 5 uM incubated for 10 to 60 mins in presence of NADPH by HPLC analysis LC/MS/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1cc[15n](CSc2ccc(Cl)cc2)[15nH]1
- Properties:
- ChEMBL ID: CHEMBL2165599
- Molecule type: Small molecule
- Molecular weight: 242.7
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.79
- LogP: 2.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.84

## 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 Drug metabolism; comment Active

## Query Molecule B
- Canonical SMILES: O=c1cc(CSc2ccc(Cl)cc2)[nH][nH]1
- Properties:
- ChEMBL ID: CHEMBL1643541
- Molecule type: Small molecule
- Molecular weight: 240.72
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.65
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human JNK1alpha1 at 30 uM after 40 mins by [gamma-33ATP] radiometric assay relative to control
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2N/C1=C\C(=O)c1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4782076
- Molecule type: Unknown
- Molecular weight: 333.17
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 4.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ccccc1C(=O)/C=C1\Nc2ccccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4780101
- Molecule type: Unknown
- Molecular weight: 279.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against P236L strain of HIV-1
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]glycine from glycine site on the NMDA receptor.
- Target name: Glutamate receptor ionotropic, NMDA 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCc1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12
- Properties:
- ChEMBL ID: CHEMBL113270
- Molecule type: Small molecule
- Molecular weight: 297.14
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.31
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3920; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CCc1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12
- Properties:
- ChEMBL ID: CHEMBL109207
- Molecule type: Small molecule
- Molecular weight: 283.12
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.31
- LogP: 2.85
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding towards human progesterone receptor
- Assay organism: Homo sapiens
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(Cl)cc1-3
- Properties:
- ChEMBL ID: CHEMBL65743
- Molecule type: Small molecule
- Molecular weight: 329.8
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.6; units nM; pChEMBL 8.25

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc3c(c21)COc1c(F)cc(F)cc1-3
- Properties:
- ChEMBL ID: CHEMBL418684
- Molecule type: Small molecule
- Molecular weight: 313.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.13
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MCT1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Monocarboxylate transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL45068
- Preferred name: PHLORETIN
- Molecule type: Small molecule
- Molecular weight: 274.27
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## 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 2570; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL28626
- Preferred name: MORIN
- Molecule type: Small molecule
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.21