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: Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 cells
- Assay organism: Rattus norvegicus
- Assay cell type: CHO-Galpha16
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2cccc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL10878
- Preferred name: AGOMELATINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 243.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: COc1cccc(C2CCN(C(=O)C(C)C)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1669682
- Molecule type: Small molecule
- Molecular weight: 261.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LNCAP cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)nn1
- Properties:
- ChEMBL ID: CHEMBL4226204
- Molecule type: Small molecule
- Molecular weight: 1025.04
- Heavy atoms: 73
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 239.63
- LogP: 6.12
- Rotatable bonds: 32
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL44
- Preferred name: GENISTEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX2 by microplate reader
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1O
- Properties:
- ChEMBL ID: CHEMBL1171255
- Preferred name: CLEMATOCHINENOSIDE F
- Molecule type: Small molecule
- Molecular weight: 1837.96
- Heavy atoms: 128
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 42
- TPSA: 645.34
- LogP: -5.43
- Rotatable bonds: 24
- Ring count: 14
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
- Properties:
- ChEMBL ID: CHEMBL1171251
- Preferred name: CLEMATOCHINENOSIDE A
- Molecule type: Small molecule
- Molecular weight: 2324.38
- Heavy atoms: 161
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 57
- TPSA: 882.79
- LogP: -11.95
- Rotatable bonds: 33
- Ring count: 17
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Sucrase in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
- Target name: Sucrase-isomaltase, intestinal
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL1029
- Preferred name: MIGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 219.28
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: -1.45
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL312653
- Molecule type: Small molecule
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate incubated for 10 mins by UV-Visible spectrophotometric analysis
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3810334
- Molecule type: Small molecule
- Molecular weight: 422.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.72
- LogP: 2.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8970; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)c(O)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL3809975
- Molecule type: Small molecule
- Molecular weight: 434.5
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 137.31
- LogP: 0.99
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293T cells assessed as cell survival rate at 8 to 128 Ug/ml incubated for 24 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCNC/C=C/CNCCCC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5170265
- Molecular weight: 2158.8
- Heavy atoms: 153
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 26
- TPSA: 760.01
- LogP: -2.31
- Rotatable bonds: 59
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.01

## 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: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)[C@@H](C)CC)CCCCNC/C=C/CNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5171530
- Molecular weight: 2158.8
- Heavy atoms: 153
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 26
- TPSA: 760.01
- LogP: -2.31
- Rotatable bonds: 59
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human recombinant C-terminal His-tagged HDAC3/NcoR2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)CN(CCCCCC(=O)NO)C(=O)c2ccc(N(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4080343
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 3.21
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4095934
- Molecule type: Small molecule
- Molecular weight: 417.55
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 3.26
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth incubated for 4 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: Fc1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4F)s3)=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL5186089
- Molecular weight: 421.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.41
- LogP: 5.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17010; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: Fc1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL5208329
- Molecular weight: 403.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.41
- LogP: 5.12
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida tropicalis 0370354 assessed as inhibition of fungal growth at 4 ug/ml incubated for 48 hrs by spot assay
- Assay organism: Candida tropicalis
- Target name: Candida tropicalis
- Target type: ORGANISM
- Target organism: Candida tropicalis

## Reference Molecule A
- Canonical SMILES: OCC1CCN(CCc2cn(C[C@H]3CO[C@](Cn4ccnc4)(c4ccc(O)cc4F)O3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5421547
- Molecular weight: 486.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 110.69
- LogP: 1.53
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.47

## 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: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL406
- Preferred name: INDAPAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 365.84
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(C(=O)CSc2nc3ccccc3[nH]2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1271585
- Molecule type: Small molecule
- Molecular weight: 381.87
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.91
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro 50% cell growth inhibition by the compound in CHO-MG cells
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-MG
- Target name: CHO-MG
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: Cl.NCCCNCCCCNCCCNCCCCN=c1c2ccccc2[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1204294
- Molecule type: Small molecule
- Molecular weight: 487.14
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 90.26
- LogP: 3.71
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: Cl.NCCCNCCCCNCCCNCCCCCNc1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1203391
- Molecule type: Small molecule
- Molecular weight: 501.16
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 87.03
- LogP: 4.68
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate
- Assay organism: Homo sapiens
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
- Properties:
- ChEMBL ID: CHEMBL5085959
- Molecule type: Unknown
- Molecular weight: 479.26
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.6
- LogP: 4.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Cc1nc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
- Properties:
- ChEMBL ID: CHEMBL5077684
- Molecule type: Unknown
- Molecular weight: 450.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.28
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of wild type MET assessed as 33Pi incorporation after 60 mins by scintillation counting
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)C=C2[C@@H](O)[C@@H]3OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL1812030
- Preferred name: MYROCIN D
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.56

## 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: C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL516554
- Preferred name: MYROCIN A
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.9
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Plasmodium falciparum D6
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL50894
- Preferred name: ALSTERPAULLONE
- Molecule type: Small molecule
- Molecular weight: 293.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 88.03
- LogP: 3.24
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL296586
- Preferred name: KENPAULLONE
- Molecule type: Small molecule
- Molecular weight: 327.18
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 4.09
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.42