jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding: The TAAR1 radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
- Assay organism: Mus musculus
- Target name: Trace amine-associated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2cncc(Cl)n2)n1
- Properties:
- ChEMBL ID: CHEMBL3663726
- Molecule type: Small molecule
- Molecular weight: 384.83
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.96
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.6; units nM; pChEMBL 8.07; comment 311215

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1ccn(-c2ccc(F)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3663709
- Molecule type: Small molecule
- Molecular weight: 366.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.18
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Reovirus-1
- Assay organism: Mammalian orthoreovirus 1
- Target name: Mammalian orthoreovirus 1
- Target type: ORGANISM
- Target organism: Mammalian orthoreovirus 1

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)/C=C/C(=O)Nc2cccc(Cl)c2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL4463583
- Molecule type: Unknown
- Molecular weight: 466.97
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.35
- LogP: 4.79
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL4449670
- Molecule type: Unknown
- Molecular weight: 500.52
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.35
- LogP: 5.15
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P-glycoprotein overexpressed in human Caco2 cells assessed as increase in digoxin accumulation at 5 to 25 uM incubated for 1.5 hrs prior to digoxin treatment measured after 1.5 hrs by LC/MS/MS analysis in presence of hemoglobin
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)N[C@@H](C)C(=O)OCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2
- Properties:
- ChEMBL ID: CHEMBL2057254
- Molecule type: Small molecule
- Molecular weight: 771.71
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 17
- TPSA: 233.42
- LogP: 2.59
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.1

## 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: COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)N[C@@H](C)C(=O)OCCOCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc(OC)c3c1OCO3)OCO2
- Properties:
- ChEMBL ID: CHEMBL2057255
- Molecule type: Small molecule
- Molecular weight: 787.71
- Heavy atoms: 55
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 18
- TPSA: 242.65
- LogP: 1.83
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(OC)cc1)c1cc(OC)c(OC)c([Se]C)c1
- Properties:
- ChEMBL ID: CHEMBL4088329
- Molecule type: Small molecule
- Molecular weight: 363.31
- Heavy atoms: 22
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)c2cc(OC)c(OC)c([Se]C)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4073832
- Molecule type: Small molecule
- Molecular weight: 381.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 2.03
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of voltage-gated calcium channel Cav-mediated late-sustained current in Periplaneta americana (American cockroach) DUM neurons assessed as effect on voltage-dependent activation at 25 nM measured at holding potential -80 mV in 10 mV increments depolarized to +40 mV after 10 min by whole cell patch clamp assay in presence of CdCl2
- Assay organism: Periplaneta americana
- Target name: Voltage-dependent calcium channel alpha-1 subunit
- Target type: SINGLE PROTEIN
- Target organism: Blattella germanica

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC2=O
- Properties:
- ChEMBL ID: CHEMBL2272096
- Molecule type: Protein
- Molecular weight: 3630.36
- Heavy atoms: 248
- Hydrogen bond donors: 50
- Hydrogen bond acceptors: 52
- TPSA: 1407.63
- LogP: -8.8
- Rotatable bonds: 69
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## 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: CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2272095
- Molecule type: Protein
- Molecular weight: 3679.32
- Heavy atoms: 253
- Hydrogen bond donors: 50
- Hydrogen bond acceptors: 53
- TPSA: 1423.49
- LogP: -7.54
- Rotatable bonds: 70
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC2=NC(=O)/C(=C/c3c4ccccc4cc4ccccc34)S2)no1
- Properties:
- ChEMBL ID: CHEMBL5272853
- Molecular weight: 385.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.49
- LogP: 5.37
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCCCC[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)CO
- Properties:
- ChEMBL ID: CHEMBL5287477
- Molecular weight: 615.85
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.97
- LogP: 7.29
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PBMC cells in absence of phytohemagglutinin after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(Nc2nc3ccccc3cc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2069812
- Molecule type: Small molecule
- Molecular weight: 324.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 6.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2cc(-c3ccc(C)cc3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2069699
- Molecule type: Small molecule
- Molecular weight: 290.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cccc(O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4529162
- Molecule type: Unknown
- Molecular weight: 391.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.62
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: C[C@H]1COCCN1c1ccnc(-c2cccc(O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL4442844
- Molecule type: Unknown
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.48
- LogP: 2.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in albino Swiss (CD-1) mouse assessed as motor impairment at 30 to 100 mg/kg, ip measured after 60 mins by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NCCC(C(=O)NCc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3289291
- Molecule type: Small molecule
- Molecular weight: 477.05
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 4.08
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## 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: NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3289292
- Molecule type: Small molecule
- Molecular weight: 477.05
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 4.08
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of radiolabeled TO901317 from human PXR by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL457977
- Molecule type: Small molecule
- Molecular weight: 388.34
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2160; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL456237
- Preferred name: LXR-623
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 422.78
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver cathepsin B
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H](NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1086434
- Molecule type: Small molecule
- Molecular weight: 813.91
- Heavy atoms: 58
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 313.19
- LogP: -2.6
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12400; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1086431
- Molecule type: Small molecule
- Molecular weight: 799.88
- Heavy atoms: 57
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 327.18
- LogP: -2.86
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL521851
- Preferred name: PICTILISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 513.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.55
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
- Properties:
- ChEMBL ID: CHEMBL3326099
- Molecule type: Small molecule
- Molecular weight: 509.08
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.18
- LogP: 6.8
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
- Assay organism: Mus musculus
- Assay cell type: Flp-In-T-REx-293
- Target name: Succinate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H](NC(=O)c1ccc(-c2ccc(OCCCCCCNCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)o1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5438140
- Molecular weight: 624.61
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 232.19
- LogP: 3.69
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 69.18; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCCOCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5432813
- Molecular weight: 517.54
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 173.38
- LogP: 2.33
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against maximal electroshock-induced seizures in mouse at 10 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(O)CNCc1ccc2oc3cc(Cl)ccc3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL477763
- Molecule type: Small molecule
- Molecular weight: 331.8
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.47
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.7

## 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: CCN(CCO)Cc1ccc2oc3cc(Cl)ccc3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL467158
- Molecule type: Small molecule
- Molecular weight: 331.8
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.68
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1