jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human NK1R stably expressed in HEK293 cells assessed as transfection efficiency by measuring luciferase expression in presence of pGL3 plasmid incubated for 30 mins by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL235363
- Preferred name: SUBSTANCE P
- Molecule type: Protein
- Max clinical phase: 1
- Molecular weight: 1347.66
- Heavy atoms: 95
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 519.13
- LogP: -3.71
- Rotatable bonds: 42
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## 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: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4750714
- Molecule type: Unknown
- Molecular weight: 2301.2
- Heavy atoms: 160
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 24
- TPSA: 634.72
- LogP: 7.76
- Rotatable bonds: 83
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration that inhibits 50% of the growth of Namalwa MDR Burkitts lymphoma MDR cell carcinoma cell line after 72 hr of drug exposure.
- Assay organism: Homo sapiens
- Assay cell type: carcinoma cell line
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(C(=O)O[C@H]2C3[C@](C)(C(=O)[C@H](OC(=O)CCOCCOCCOCCOCCSSC)C4=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C4(C)C)C(O)C[C@H]2OC[C@@]32OC(C)=O)c1
- Properties:
- ChEMBL ID: CHEMBL414281
- Molecule type: Small molecule
- Molecular weight: 1156.37
- Heavy atoms: 79
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 23
- TPSA: 285.9
- LogP: 4.89
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](Oc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL433958
- Molecule type: Small molecule
- Molecular weight: 825.91
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 204.22
- LogP: 3.96
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
- Assay cell type: HeLa
- Target name: Thymidine kinase
- Target type: SINGLE PROTEIN
- Target organism: Human herpesvirus 2

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL53890
- Molecule type: Small molecule
- Molecular weight: 243.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 106.95
- LogP: 1.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19952.62; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Oc1[nH]c(Nc2ccc3ccccc3c2)nc2ncnc1-2
- Properties:
- ChEMBL ID: CHEMBL63439
- Molecule type: Small molecule
- Molecular weight: 277.29
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 2.91
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at 5-HT2AR (unknown origin) in human PSYLI2 cells assessed as decrease in fluorescence at 10 uM pretreated with 5-HT for 10 mins followed by compound addition and measured after 5 mins by PsychLight2 assay
- Assay organism: Homo sapiens
- Assay cell type: PSYLI2 cell
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)/C=C1\Sc2ccccc2N1CCN(C)C.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5573704
- Molecular weight: 378.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.15
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## 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: COc1ccc2c(c1)c1ccnc(C)c1n2CCN(C)C.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5575454
- Molecular weight: 399.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.89
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
- Properties:
- ChEMBL ID: CHEMBL1085633
- Molecule type: Small molecule
- Molecular weight: 428.57
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 143.89
- LogP: 0.13
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25703.96; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
- Properties:
- ChEMBL ID: CHEMBL1083794
- Molecule type: Small molecule
- Molecular weight: 428.57
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 143.89
- LogP: 0.13
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-BR-3 cells after 72 hrs by cell counting kit analysis
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Oc1ccccc1)c1ccc(CO[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1795741
- Molecule type: Small molecule
- Molecular weight: 273.24
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50100; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1OC(=O)c1ccc(CCl)cc1)c1ccc(CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL1795731
- Molecule type: Small molecule
- Molecular weight: 414.29
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 5.64
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Kunming mouse assessed as death at 1 g/Kg,IG after 15 days of administration
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)Nc1nc2ccc(CCCC)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5178230
- Molecular weight: 273.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## 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: CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
- Properties:
- ChEMBL ID: CHEMBL528271
- Preferred name: PARBENDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 247.3
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 3.08
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]DAMGO ([D-Ala2,NMePhe4,glyol]-enkephalin) binding to mu opioid receptor expressed in CHO cells
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL406229
- Molecule type: Protein
- Molecular weight: 1467.71
- Heavy atoms: 105
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 19
- TPSA: 641.47
- LogP: -6.63
- Rotatable bonds: 47
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1658; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL263590
- Molecule type: Protein
- Molecular weight: 1408.64
- Heavy atoms: 101
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 18
- TPSA: 605.88
- LogP: -6.75
- Rotatable bonds: 37
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)cc43)ccc21
- Properties:
- ChEMBL ID: CHEMBL62880
- Molecule type: Small molecule
- Molecular weight: 378.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.44
- LogP: 6.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6; units nM; pChEMBL 8.22
- type Ki; relation =; value 5; units nM; pChEMBL 8.3
- type Ki; relation =; value 90; units nM; pChEMBL 7.05
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2n1Cc1ccc(C(=O)NO)cc1F
- Properties:
- ChEMBL ID: CHEMBL4080014
- Molecule type: Small molecule
- Molecular weight: 299.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](C#Cc1ccc(C(=O)NO)cc1)NC(=O)C1Cc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL4649745
- Molecule type: Unknown
- Molecular weight: 378.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 2.3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for TGFBR2 kinase domain
- Target name: TGF-beta receptor type-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL1908396
- Molecule type: Small molecule
- Molecular weight: 480.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.83
- LogP: 5.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1287853
- Preferred name: FEDRATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 524.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.48
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of amyloid-beta production in Chinese hamster ovary (CHO) cells expressing human amyloid precursor protein (APP)
- Assay cell type: CHO
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL366511
- Molecule type: Small molecule
- Molecular weight: 640.82
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 146.3
- LogP: 4.22
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL367742
- Molecule type: Small molecule
- Molecular weight: 711.9
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 175.4
- LogP: 3.93
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger ATCC 16404 at 128 ug/ml by broth dilution method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- 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

## 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: O=C(O)Cc1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL1818494
- Molecule type: Small molecule
- Molecular weight: 389.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.47
- LogP: 2.15
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Aspergillus fumigatus NCIM 902 at 500 ug/disk after 72 hrs by disk diffusion method
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL512327
- Molecule type: Small molecule
- Molecular weight: 369.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 5.75
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL473416
- Molecule type: Small molecule
- Molecular weight: 369.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 5.75
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## 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: Metal chelating activity assessed as compound-Fe2+ complex formation at 37.5 uM incubated for 30 mins in presence of FeSO4 by UV-Vis spectrometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1963387
- Molecule type: Small molecule
- Molecular weight: 242.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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: CCN(C)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5435172
- Molecular weight: 327.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0