jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FOXM1 in human ER-positive MCF7 cells at 2 uM assessed as increase in ATF3 expression measured by qRT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Forkhead box protein M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+]1(CCCCCCOc2ccc(C(=C3C4CC5CC(C4)CC3C5)c3ccc(OCCCCCC[N+]4(C)CCCCCC4)cc3)cc2)CCCCCC1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL5089499
- Molecule type: Unknown
- Molecular weight: 978.97
- Heavy atoms: 55
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 5.87
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.11

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[N+](C)(CC)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCC[N+](C)(CC)CC)cc2)cc1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL5075226
- Molecule type: Unknown
- Molecular weight: 926.89
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 4.8
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL86755
- Molecule type: Small molecule
- Molecular weight: 210.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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: CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL514409
- Preferred name: HESPERADIN
- Molecule type: Small molecule
- Molecular weight: 516.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKC in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O
- Properties:
- ChEMBL ID: CHEMBL302449
- Preferred name: GO-6976
- Molecule type: Small molecule
- Molecular weight: 378.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 62.75
- LogP: 4.6
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiproliferative activity against human carcinoma cell line H460 (lung)
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2ccn(C)c2c2c3c(c4c5ccc(F)cc5[nH]c4c12)C(=O)NC3=O
- Properties:
- ChEMBL ID: CHEMBL308541
- Molecule type: Small molecule
- Molecular weight: 371.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.89
- LogP: 4.3
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1020; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
- Properties:
- ChEMBL ID: CHEMBL75368
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.36
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of baboon liver mitochondrial MAOB
- Assay organism: Papio hamadryas
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccn(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL404293
- Molecule type: Small molecule
- Molecular weight: 187.24
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 14.16
- LogP: 2.7
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 36500; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: Cn1ccc(-c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL256053
- Molecule type: Small molecule
- Molecular weight: 191.66
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 4.93
- LogP: 3.35
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Chorioallantoic membrane
- Target type: TISSUE
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cccc(-c3cc(OC)c(OC)c(OC)c3)n2)c1O
- Properties:
- ChEMBL ID: CHEMBL3234934
- Molecule type: Small molecule
- Molecular weight: 367.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.04
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.71

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cccc(-c3ccc(OC)cc3OC)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3234923
- Molecule type: Small molecule
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.58
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NO release in mouse RAW264.7 incubated for 15 mins by fluoroscence-luminescence reader infinite M200 Pro analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H](Oc2ccc(Cl)cc2)[C@@H](c2ccccc2[N+](=O)[O-])N1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5197205
- Molecular weight: 403.82
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.15
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## 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 7920; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Nc1cccc([C@@H]2[C@H](Oc3ccc4ccccc4c3)C(=O)N2CCCN2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL5187599
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.03
- LogP: 3.48
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
- Assay cell type: LTK
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(C#N)cccc54)c3=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL289627
- Molecule type: Small molecule
- Molecular weight: 472.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.12
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.08; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(Cl)cccc54)c3=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL41396
- Molecule type: Small molecule
- Molecular weight: 482.01
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.33
- LogP: 4.23
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FITC-labeled Tcf4 (unknown origin) / full length beta-catenin (1 to 781 residues) (unknown origin) protein-protein interaction measured after 1 hr by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: TCF4-CTNNB1 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5191201
- Molecular weight: 1695.94
- Heavy atoms: 120
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 22
- TPSA: 668.07
- LogP: -6.42
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cccc(c3)CSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5202327
- Molecular weight: 1802.2
- Heavy atoms: 126
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 22
- TPSA: 610.54
- LogP: -2.71
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human THP-1 cells
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(Nc2ccnc3[nH]ccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5593069
- Molecular weight: 255.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.39
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## 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: c1cncc(Nc2ccnc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL5591475
- Molecular weight: 210.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 2.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human KMS-11 cells assessed as increase in cleaved caspase-3 expression at 0.1 uM incubated for 24 to 48 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: KMS-11
- Target name: KMS-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)n2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5193966
- Molecular weight: 584.51
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 115.14
- LogP: 5.99
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.24

## 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: COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCNCC4)c3)n2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5181852
- Molecular weight: 542.43
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 123.93
- LogP: 4.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: SW-403
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4214264
- Molecule type: Small molecule
- Molecular weight: 430.84
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.56
- LogP: 3.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.64

## 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: CCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5592414
- Molecular weight: 457.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.43
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine human MOR expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2ccc(N3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4636807
- Molecule type: Unknown
- Molecular weight: 1452.39
- Heavy atoms: 101
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 20
- TPSA: 467.49
- LogP: 1.29
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 790; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCN3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4638703
- Molecule type: Unknown
- Molecular weight: 1570.59
- Heavy atoms: 108
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 21
- TPSA: 486.69
- LogP: 0.87
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
- Properties:
- ChEMBL ID: CHEMBL301160
- Preferred name: BUTORPHAN
- Molecule type: Small molecule
- Molecular weight: 311.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.23; units nM; pChEMBL 9.64

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
- Properties:
- ChEMBL ID: CHEMBL147511
- Molecule type: Small molecule
- Molecular weight: 789.16
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 11.04
- Rotatable bonds: 15
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 10.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at P2X2/3 (unknown origin) upto 10 uM by FLIPR assay
- Assay organism: Homo sapiens
- Target name: P2X2/P2X3 heterotrimeric receptor
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F
- Properties:
- ChEMBL ID: CHEMBL3919664
- Molecule type: Small molecule
- Molecular weight: 424.33
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 2.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.59

## 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[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
- Properties:
- ChEMBL ID: CHEMBL3914857
- Preferred name: ZANVIPIXANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 425.32
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.69
- LogP: 2.34
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0