jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AlphaScreen Assay: The assay uses two types of beads: donor beads are coupled with streptavidin, and acceptor beads are coupled with an anti His-tag antibody. Upon excitation with light of a wavelength of 680 nm the donor beads produce reactive oxygen species that travel in solution only for a limited distance. If the acceptor beads are within that travel distance, it will absorb the reactive oxygen and emit light in the range of 520-620 nm. In our assay we have used biotin-coupled PEX5 peptide (coupling to donor beads) and His-tagged T. brucei PEX14 (coupled to the acceptor beads). Thus, PEX5-PEX14 complex dissociation by a ligand caused decrease in light emission as the donor and acceptor beads were separated. Typically, we used 30 nM PEX5, 30 nM PEX14 and bead concentrations of 5 μg/mL. The PEX5-PEX14 complex was incubated with varying concentrations of inhibitor for 1 hour. Next, the beads were added and the system allowed to equilibrate for another hour. The raw data were fitted to four parameter sigmoidal curves by Origin software and EC50 values calculated. Each measurement was performed in quadruplicate and every experiment was accompanied with blank and reference samples (using non-biotynylated PEX5 peptide as a binding competitor).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3Cc3ccccc3)C2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5832430
- Molecular weight: 566.71
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 6.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10500; units nM; pChEMBL 4.98; comment 582775

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCNC(=N)N)C2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5759404
- Molecular weight: 561.69
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.29
- LogP: 4.17
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL3617146
- Molecule type: Small molecule
- Molecular weight: 354.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.65
- LogP: 5.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2[nH]c3ccc(OC)cc3c2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3617173
- Molecule type: Small molecule
- Molecular weight: 444.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.18
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to vasopressin V1a receptor
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL395429
- Preferred name: OXYTOCIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1007.21
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 399.53
- LogP: -3.61
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 34.9; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL382301
- Preferred name: ATOSIBAN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 994.21
- Heavy atoms: 68
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 365.67
- LogP: -3.04
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4797755
- Molecule type: Unknown
- Molecular weight: 462.38
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 179.13
- LogP: 0.89
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1563; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL916
- Preferred name: TIROFIBAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.61
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 2.95
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human TNPO3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Transportin-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 = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 18994.22; units nM; pChEMBL 4.72

## 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: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MM1S cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: MM1.S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2nccs2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4460323
- Molecule type: Unknown
- Molecular weight: 668.86
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 162.13
- LogP: 3.53
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL451887
- Preferred name: CARFILZOMIB
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 719.92
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 158.47
- LogP: 2.58
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kgamma after 4 hrs
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nnc(SCc3c(F)cccc3F)o2)ccc1OCc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL2058577
- Molecule type: Small molecule
- Molecular weight: 476.45
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.38
- LogP: 6.17
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5740; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: COc1cccc(CSc2nnc(-c3ccc(O)c(OC)c3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL2058569
- Molecule type: Small molecule
- Molecular weight: 344.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.61
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at D1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCC)c3CN1CC2
- Properties:
- ChEMBL ID: CHEMBL5435602
- Molecular weight: 448.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CCOc1c(O)cc(Br)c2c1CN1CCc3cc(OCC(F)F)c(O)cc3[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL5567914
- Molecular weight: 470.31
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Homo sapiens (human) endothelin converting enzyme-1
- Assay organism: Homo sapiens
- Target name: Endothelin-converting enzyme 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccnc3)nc2)C(=O)O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL421586
- Molecule type: Small molecule
- Molecular weight: 470.6
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.28
- LogP: 2.64
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41.02; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL2297558
- Molecule type: Small molecule
- Molecular weight: 482.65
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 4.24
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium yoelii N-67 infected in Swiss mouse assessed as cured animal at 50 mg/kg, ip qd for 4 days measured on day 28 post infection relative to control
- Assay organism: Plasmodium yoelii
- Target name: Plasmodium yoelii
- Target type: ORGANISM
- Target organism: Plasmodium yoelii

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(Nc3ccc(NC(c4ccc(Br)cc4)c4nnnn4C4CCCCC4)cc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL2414255
- Molecule type: Small molecule
- Molecular weight: 588.94
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.55
- LogP: 8.09
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.2

## 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)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL2414261
- Molecule type: Small molecule
- Molecular weight: 496.45
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.97
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HaCaT cells assessed as reduction in cell viability at 50 uM by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CCC(C2=C/C(=C/[C@@H](C)C(N)=O)OC2O)CC1
- Properties:
- ChEMBL ID: CHEMBL3581383
- Molecule type: Small molecule
- Molecular weight: 263.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.55
- LogP: 2.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.76

## 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: C=C1CCC(C2=C/C(=C/[C@H](C)C(N)=O)OC2O)CC1
- Properties:
- ChEMBL ID: CHEMBL3581384
- Molecule type: Small molecule
- Molecular weight: 263.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.55
- LogP: 2.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for ionotropic Glutamate receptor AMPA 2 expressed in Sf9 cells
- Assay cell type: Sf9
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1onc(O)c1C[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL276815
- Preferred name: (S)-AMPA
- Molecule type: Small molecule
- Molecular weight: 186.17
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: -0.36
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16.8; units nM; pChEMBL 7.78

## Query Molecule B
- Canonical SMILES: CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL370941
- Molecule type: Small molecule
- Molecular weight: 268.23
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 153.18
- LogP: -0.99
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NC[C@@H](O)COc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL275742
- Preferred name: DEXPROPRANOLOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4880; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)COc1cccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL500
- Preferred name: PINDOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 248.33
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 57.28
- LogP: 1.91
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 333 nM dopamine stimulated GTP binding in CHO cells expressing human D4 receptor
- Assay cell type: CHO
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL310311
- Molecule type: Small molecule
- Molecular weight: 467.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.59
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.3; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL412665
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.7
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.02