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: Compound was evaluated for inhibition of binding of [3H]glycine to specific binding at glycine receptor in rat cortical membrane
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1nc2c(O)nc3cc(Cl)c(-n4cnnc4)cc3n2n1
- Properties:
- ChEMBL ID: CHEMBL267276
- Preferred name: TQX-173
- Molecule type: Small molecule
- Molecular weight: 331.68
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.32
- LogP: 0.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33500; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: O=C(O)c1nc2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3n2n1
- Properties:
- ChEMBL ID: CHEMBL310014
- Molecule type: Small molecule
- Molecular weight: 309.63
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 143.75
- LogP: 1.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
- Properties:
- ChEMBL ID: CHEMBL3287735
- Preferred name: GSK2816126
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 526.69
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.05
- LogP: 4.63
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29800; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5408309
- Molecular weight: 556.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.53
- LogP: 5.34
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL492605
- Molecule type: Small molecule
- Molecular weight: 565.62
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.53
- LogP: 6.86
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## 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: O=C(O)CCNC(=O)c1ccc(CN(c2ccc3c(c2)CCCC3)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL492813
- Molecule type: Small molecule
- Molecular weight: 580.54
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.53
- LogP: 7.54
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCC827 cells assessed as reduction in cell viability at 0.1 to 1 nM after 72 hrs in presence of pro-HGF by crystal violet staining based assay
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: HCC827
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5081508
- Molecule type: Unknown
- Molecular weight: 671.83
- Heavy atoms: 47
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 237.36
- LogP: 0.44
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.07

## 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(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5074750
- Molecule type: Unknown
- Molecular weight: 803.99
- Heavy atoms: 56
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 326.7
- LogP: -0.89
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of aggregation induced by 0.1 U/mL thrombin and determined at 2 min.
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(Cn2ccc3c4c(N)nc(N(C)C5CC5)nc4ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL65476
- Molecule type: Small molecule
- Molecular weight: 385.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.97
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(Cn2ccc3c4c(N)nc(NC5CC5)nc4ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL63426
- Molecule type: Small molecule
- Molecular weight: 371.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.76
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccco2)n2c(nc3ccccc32)N1
- Properties:
- ChEMBL ID: CHEMBL1277473
- Molecule type: Small molecule
- Molecular weight: 388.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.09
- LogP: 4.7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7380; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccccc2)c2c[nH]nc2N1
- Properties:
- ChEMBL ID: CHEMBL1278187
- Molecule type: Small molecule
- Molecular weight: 398.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.81
- LogP: 4.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at AR receptor in human LNCAP cells at 10 nM to 10 uM by ARE-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(COc2ccc(C#N)cc2)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2204226
- Molecule type: Small molecule
- Molecular weight: 414.34
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 106.22
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## 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: Cc1ccc(S(=O)(=O)N[C@](C)(CS(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2204917
- Molecule type: Small molecule
- Molecular weight: 583.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 133.2
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145-TxR cells
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2c[nH]c(-c3cccc4[nH]ccc34)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4591755
- Molecule type: Unknown
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.23
- LogP: 3.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 379.1; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4cccc(C)c34)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4550982
- Molecule type: Unknown
- Molecular weight: 391.43
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.23
- LogP: 4.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC2(CCCCCCCC(C)C)C(=O)NC(=O)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2203640
- Molecule type: Small molecule
- Molecular weight: 388.51
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.98
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(CCCCCCCC(F)(F)F)(Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2203637
- Molecule type: Small molecule
- Molecular weight: 384.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 3.87
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5HT2B receptor expressed in HEK293 cells by measuring intracellular calcium mobilization upto 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N2C(=O)c3c(n(C)c4ccccc34)C2O)cc1OCCN1CCC(C)CC1
- Properties:
- ChEMBL ID: CHEMBL233440
- Molecule type: Small molecule
- Molecular weight: 449.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.17
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## 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: COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCC(C)CC1
- Properties:
- ChEMBL ID: CHEMBL232047
- Molecule type: Small molecule
- Molecular weight: 451.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.94
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by 1536-well format based SYBR green assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL170
- Preferred name: QUININE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to HSP90 in human HCT116 cell lysates at 0.6 uM after 1 hr by Western blot based pull down assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2203698
- Molecule type: Small molecule
- Molecular weight: 1306.03
- Heavy atoms: 91
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 311.29
- LogP: 4.24
- Rotatable bonds: 37
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2203697
- Molecule type: Small molecule
- Molecular weight: 1320.06
- Heavy atoms: 92
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 311.29
- LogP: 4.63
- Rotatable bonds: 38
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1)C(=O)c1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL168145
- Molecule type: Small molecule
- Molecular weight: 664.59
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.96
- LogP: 6.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33.5; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1)C(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL353140
- Molecule type: Small molecule
- Molecular weight: 556.68
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.96
- LogP: 6.1
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Functional antagonism of MCH-R1 expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)c1cc2n(c1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL384492
- Molecule type: Small molecule
- Molecular weight: 470.62
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.79
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C(=O)c1cc2n(n1)CCN(CCc1ccc(CN3CCCCC3)cc1)C2=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL385340
- Molecule type: Small molecule
- Molecular weight: 471.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.68
- LogP: 3.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Catenin beta-1/Cadherin-1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C#N)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5280053
- Molecular weight: 686.77
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.86
- LogP: 6.56
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.34

## 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: CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
- Properties:
- ChEMBL ID: CHEMBL4846565
- Molecule type: Unknown
- Molecular weight: 607.2
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.8
- LogP: 4.5
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0