jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1223510
- Molecule type: Small molecule
- Molecular weight: 371.61
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 7.34
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 893; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2415103
- Molecule type: Small molecule
- Molecular weight: 375.6
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 6.79
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.63
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: cAMP-dependent protein kinase catalytic subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL4228713
- Preferred name: A-1211212
- Molecule type: Small molecule
- Molecular weight: 896.51
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 9.44
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## 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 % Control; relation =; value 88; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4436748
- Preferred name: SR-318
- Molecule type: Unknown
- Molecular weight: 459.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.04
- LogP: 4.47
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
- Assay organism: Mus musculus
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)NCC(C)C)ccc1/C=C/c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL5570116
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.59
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.23; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: O=C(Cc1cccnc1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5567544
- Molecular weight: 470.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells at 1 to 100 uM after 12 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)OCOc1cc(O)c2c(=O)c(OCOC(=O)OC(C)C)c(-c3ccc(O)c(O)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL2396977
- Molecule type: Small molecule
- Molecular weight: 534.47
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 180.42
- LogP: 4.37
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.2

## 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(C)OC(=O)OCOc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL2396975
- Molecule type: Small molecule
- Molecular weight: 418.35
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 155.89
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Akt phosphorylation in H2O2-treated human SH-SY5Y cells assessed as increase in pBad levels at 0.1 uM by ELISA
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3nnccn3c2-c2ccc(OC(F)(F)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4171898
- Molecule type: Small molecule
- Molecular weight: 386.33
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.54
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## 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: COc1ccc(-c2nc3nnccn3c2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4161301
- Molecule type: Small molecule
- Molecular weight: 302.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human A875 cells xenografted in Balb/C athymic (nu+/nu+) mouse assessed as tumor cure rate at 1 mg/kg, iv administered every 3 days for 6 doses
- Assay organism: Homo sapiens
- Assay cell type: A875
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL3039522
- Preferred name: BIRINAPANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 806.96
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 194.92
- LogP: 2.61
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.09

## 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: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3410877
- Molecule type: Small molecule
- Molecular weight: 960.28
- Heavy atoms: 70
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 193.11
- LogP: 4.99
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccccc2)nc1
- Properties:
- ChEMBL ID: CHEMBL369315
- Molecule type: Small molecule
- Molecular weight: 401.8
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL176642
- Molecule type: Small molecule
- Molecular weight: 401.8
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT29 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL105
- Preferred name: MITOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.89
- LogP: -1.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CC1=C(C)C(=O)c2c(nc(CCl)n2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL506579
- Molecule type: Small molecule
- Molecular weight: 238.67
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 1.87
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MIAPaCa2 cells after 48 hrs in presence of type 1 collagen coated surface by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCCc1ccc(C2CC=CC(=O)O2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4089855
- Molecule type: Small molecule
- Molecular weight: 308.42
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 5.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4090; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CCCc1ccc(C2CC=CC(=O)O2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4060096
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human RCC10RGB cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: RCC10RGB
- Target name: RCC10RGB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## 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 19765.36; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL483847
- Molecule type: Small molecule
- Molecular weight: 374.32
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.13
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat RBL2H3 cells at 120 uM after 12 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL25948
- Preferred name: SHOGAOL
- Molecule type: Small molecule
- Molecular weight: 276.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.04
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL549472
- Molecule type: Small molecule
- Molecular weight: 350.5
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.79
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stimulation of IL6 production in human PBMC at 0.1 ug/mL after 24 hrs by flow cytometry with cytometric bead array method
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO
- Properties:
- ChEMBL ID: CHEMBL525537
- Preferred name: EMERICELLIN
- Molecule type: Small molecule
- Molecular weight: 408.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 5.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## 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: C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL498283
- Preferred name: EMINDOLE DA
- Molecule type: Small molecule
- Molecular weight: 405.63
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 7.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: %max
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at rat delta opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding at 10 uM after 1 hr by liquid scintillation counting analysis relative to DPDPE
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C\Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3104102
- Molecule type: Small molecule
- Molecular weight: 407.56
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.8
- LogP: 2.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## 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 %max; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(CCCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3104107
- Molecule type: Small molecule
- Molecular weight: 394.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.56
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RPS6KA1 (unknown origin) at 1 uM after 1 hr
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3099716
- Molecule type: Small molecule
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.23
- LogP: 5.12
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## 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: CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3099720
- Molecule type: Small molecule
- Molecular weight: 437.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.23
- LogP: 5.26
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at rat TAAR1 by measuring cAMP accumulation in HEK293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Trace amine-associated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NCCc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL312689
- Molecule type: Small molecule
- Molecular weight: 213.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: NCCc1ccc(OCCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL381288
- Molecule type: Small molecule
- Molecular weight: 255.36
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.2
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.05