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: Antibacterial activity against Staphylococcus epidermidis ATCC 12228 assessed as delay in bacterial growth at 0.5 times MIC measured every 2 hrs for 24 hrs by time kill assay
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7c(C(=O)O)cccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5613180
- Molecular weight: 745.43
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 116.33
- LogP: 9.84
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.23

## 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: Cc1ccc(S(=O)(=O)NC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7c(C(=O)O)cccc67)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5613761
- Molecular weight: 725.01
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 116.33
- LogP: 9.5
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Anticonvulsant activity in CF1 albino mouse assessed as protection against maximal electroshock-induced seizures at 100 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(C)(C)C1(F)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL471441
- Molecule type: Small molecule
- Molecular weight: 159.2
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 43.09
- LogP: 1.25
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.61

## 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: CC1(C)C(C)(C)C1(F)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL469332
- Molecule type: Small molecule
- Molecular weight: 160.19
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKG
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
- Properties:
- ChEMBL ID: CHEMBL38380
- Preferred name: FASUDIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 291.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
- Assay organism: Homo sapiens
- Target name: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(Nc1ccc2c(C(C)(C)C)c(C#N)c(=O)n(Cc3ccccc3)c2c1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL5398168
- Molecular weight: 436.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.71
- LogP: 5.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CC(Nc1ccc2c(C3CCCC3)c(C#N)c(=O)n(CC3CCCC3)c2c1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL5396782
- Molecular weight: 440.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.71
- LogP: 6.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at progesterone receptor
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC(=O)C(CCC(=O)O)=C3[C@@H](c3ccc(N(C)C=O)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1934745
- Molecule type: Small molecule
- Molecular weight: 463.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.91
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)=C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1934747
- Molecule type: Small molecule
- Molecular weight: 427.59
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.32
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of selectin E in human endothelial cells
- Assay cell type: Endothelial cell
- Target name: E-selectin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL117453
- Molecule type: Small molecule
- Molecular weight: 284.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.21
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL119732
- Molecule type: Small molecule
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.21
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein kinase C alpha
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CNCC2Cc2ccc(O)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL48546
- Molecule type: Small molecule
- Molecular weight: 507.5
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 162.62
- LogP: 2.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL48636
- Molecule type: Small molecule
- Molecular weight: 521.48
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 190.69
- LogP: 2.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lysyl oxidase homolog 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncccc1-c1ccc2[nH]c(CN)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4524949
- Molecule type: Unknown
- Molecular weight: 253.3
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.93
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: NCc1ncc(S(=O)(=O)c2ccc3c(c2)CCCC3)s1
- Properties:
- ChEMBL ID: CHEMBL4598392
- Molecule type: Unknown
- Molecular weight: 308.43
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.05
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Deltorphin from DOR in Sprague-Dawley rat brain membrane after 180 mins by scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2323575
- Molecule type: Small molecule
- Molecular weight: 922.05
- Heavy atoms: 67
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 313.27
- LogP: -0.34
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2323576
- Molecule type: Small molecule
- Molecular weight: 922.05
- Heavy atoms: 67
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 313.27
- LogP: -0.34
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in sheep erythrocytes assessed as hemolysis at up to 1000 uM after 20 mins
- Assay organism: Ovis aries
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1822696
- Molecule type: Protein
- Molecular weight: 850.16
- Heavy atoms: 60
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 258.82
- LogP: 1.81
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.16

## 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[C@@H]1NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1822695
- Molecule type: Protein
- Molecular weight: 850.16
- Heavy atoms: 60
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 258.82
- LogP: 1.81
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of etoposide-resistant human K/VP.5 cells after 72 hrs by MTS method
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(CCOC(=O)CCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
- Properties:
- ChEMBL ID: CHEMBL506257
- Molecule type: Small molecule
- Molecular weight: 793.71
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 128.86
- LogP: 6.55
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CN(CCOC(=O)CCCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
- Properties:
- ChEMBL ID: CHEMBL451123
- Molecule type: Small molecule
- Molecular weight: 807.73
- Heavy atoms: 57
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 128.86
- LogP: 6.94
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1OCC(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2333111
- Molecule type: Small molecule
- Molecular weight: 389.2
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 3.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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

## Query Molecule B
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1OCC(O)CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2332707
- Molecule type: Small molecule
- Molecular weight: 333.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.14
- LogP: 2.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Excitatory amino acid transporter 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL197176
- Molecule type: Small molecule
- Molecular weight: 217.26
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 0.93
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26000; units nM; pChEMBL 4.58
- type Ki; relation =; value 21877.62; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](C[C@H](N)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL199617
- Molecule type: Small molecule
- Molecular weight: 203.24
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 0.54
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories (Lot: RBXa 330L) Rabbit Factor Xa is prepared from homogeneous Rabbit Factor X by activation with Russells' Viper Venom. Reconstituted purchased 0.1 mg to 1.55 mg/ml in 20 mM Tris-HCl/ 0.7 M NaCl/ pH 7.4Compounds The 55 compounds were obtained from the K4DD collaboration partners: Sheraz Gul European Screening Port GmbHBuffers Coupling buffer : 10 mM sodium acetate, pH 5 Immobilisation : HBS- N, pH 7.5 10 mM HEPES, 150 mM NaCl Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO Sample buffer : Identical to assay running buffer Regeneration solution : identical to assay running bufferKinetic titration experiments of 50 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
- Assay organism: Oryctolagus cuniculus
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL197377
- Molecule type: Small molecule
- Molecular weight: 419.89
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.95
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## 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 Kd; relation =; value 1.82; units nM; pChEMBL 8.74; comment Interpretation: Specific Binding

## Query Molecule B
- Canonical SMILES: O=C(Cn1c(C(=O)Nc2ccc(-n3ccncc3=O)cc2)nc2ccccc21)Nc1ccc(Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL3957468
- Molecule type: Small molecule
- Molecular weight: 499.92
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.8
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of hyperactivity in Swiss Webster mouse assessed as exopthalmia at 0.03 to 0.3 mmol/kg, ip up to 90 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(N)Cc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL6731
- Preferred name: TENAMFETAMINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(N)Cc1ccc2c(c1)OC(C)O2
- Properties:
- ChEMBL ID: CHEMBL3250328
- Molecule type: Small molecule
- Molecular weight: 193.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1