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: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL163486
- Molecule type: Small molecule
- Molecular weight: 509.63
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.36
- LogP: 4.11
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL349869
- Molecule type: Small molecule
- Molecular weight: 479.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.13
- LogP: 4.14
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on cellular ATP production in human HeLa cells assessed as decrease in ATP synthesis from oxidative phosphorylation at 5 to 50 uM preincubated for 6 hrs followed by oligomycin and rot/AA addition and measured by agilent Seahorse XFe analyzer
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1CN(C(=O)c1ccc(O)c(C(=O)N3Cc4ccc(OCCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)cc4C3)c1)C2
- Properties:
- ChEMBL ID: CHEMBL5633816
- Molecular weight: 733.83
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.31
- LogP: 7.48
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.17
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(O)c(C(=O)N2Cc3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3C2)c1)N1Cc2cccc(F)c2C1
- Properties:
- ChEMBL ID: CHEMBL5631806
- Molecular weight: 721.79
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.08
- LogP: 7.61
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.16
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine tubulin after 3 hrs
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCN(C(=O)/C=C/c3ccc(OCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)c(OC)c3)CC2)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
- Properties:
- ChEMBL ID: CHEMBL1240655
- Molecule type: Small molecule
- Molecular weight: 1039.2
- Heavy atoms: 76
- Hydrogen bond acceptors: 14
- TPSA: 179.8
- LogP: 8.24
- Rotatable bonds: 22
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27900; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCOCC2)ccc1OCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
- Properties:
- ChEMBL ID: CHEMBL1240651
- Molecule type: Small molecule
- Molecular weight: 563.65
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 99.13
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human DU145 cells assessed as growth inhibition after 3 days by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1288836
- Preferred name: STIPULEANOSIDE R2
- Molecule type: Small molecule
- Molecular weight: 1089.23
- Heavy atoms: 76
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 22
- TPSA: 370.97
- LogP: -1.3
- Rotatable bonds: 12
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.06

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL400244
- Preferred name: GINSENOSIDE RG5
- Molecule type: Small molecule
- Molecular weight: 767.01
- Heavy atoms: 54
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 198.76
- LogP: 2.95
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 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: Oc1ccccc1/C=N/c1ccc([As]2SCCCS2)cc1
- Properties:
- ChEMBL ID: CHEMBL4176434
- Molecule type: Small molecule
- Molecular weight: 377.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 32.59
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2440; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([As]2SCCCS2)cc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4162380
- Molecule type: Small molecule
- Molecular weight: 393.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibitory activity against Coagulation factor VIIa
- Target name: Coagulation factor VII
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2C(C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12.Cl
- Properties:
- ChEMBL ID: CHEMBL542434
- Molecule type: Small molecule
- Molecular weight: 487
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 128.74
- LogP: 1.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)c1ccc(CNC(=O)C2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N23)cc1
- Properties:
- ChEMBL ID: CHEMBL544560
- Molecule type: Small molecule
- Molecular weight: 456.97
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 119.51
- LogP: 2.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for RET kinase domain
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL572881
- Preferred name: MOTESANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 373.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5188741
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 1.74
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.61; units nM; pChEMBL 9.21

## Query Molecule B
- Canonical SMILES: C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5198856
- Molecular weight: 599.73
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 2.35
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 10.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Cathepsin D by FRET assay
- Assay organism: Homo sapiens
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NC1=N[C@@]2(c3cnccn3)CN(c3ncc(F)cn3)C[C@H]2CS1
- Properties:
- ChEMBL ID: CHEMBL5091705
- Molecule type: Unknown
- Molecular weight: 367.84
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.18
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
- Properties:
- ChEMBL ID: CHEMBL2333941
- Preferred name: LY-2811376
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 320.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.16
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium/potassium-transporting ATPase subunit alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 6.82; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for in vitro inhibition of ADP-induced aggregation of human platelet rich plasma
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)c1ccccc1SCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1)[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C(=O)O)C(=O)Nc1ccccc1SCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1
- Properties:
- ChEMBL ID: CHEMBL606910
- Molecule type: Small molecule
- Molecular weight: 1012.27
- Heavy atoms: 70
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 313.79
- LogP: 2.66
- Rotatable bonds: 21
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.03

## 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: CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
- Properties:
- ChEMBL ID: CHEMBL18734
- Preferred name: SKF-107260
- Molecule type: Small molecule
- Molecular weight: 601.71
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 209.31
- LogP: 1.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL571
- Preferred name: KETOPROFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 254.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## 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 IC50; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
- Properties:
- ChEMBL ID: CHEMBL902
- Preferred name: FAMOTIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 337.46
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 175.83
- LogP: -0.77
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5'-AMP-activated protein kinase subunit gamma-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 29.22; units nM; pChEMBL 7.53

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain mitochondria MAOB
- Assay organism: Bos taurus
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL385122
- Molecule type: Small molecule
- Molecular weight: 309.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.51
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 131.83; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: Clc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL435310
- Molecule type: Small molecule
- Molecular weight: 313.81
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.28
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human dipeptidylpeptidase 8
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2c(nn1-c1ccc(F)cc1)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
- Properties:
- ChEMBL ID: CHEMBL196114
- Molecule type: Small molecule
- Molecular weight: 428.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.15
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cn1nc(C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
- Properties:
- ChEMBL ID: CHEMBL195721
- Molecule type: Small molecule
- Molecular weight: 402.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.15
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.17