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: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)NCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3659995
- Molecule type: Small molecule
- Molecular weight: 571.49
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 5.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6; comment 222071

## Query Molecule B
- Canonical SMILES: CC(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3659993
- Molecule type: Small molecule
- Molecular weight: 470.92
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at CBR2 V1133.32M mutant (unknown origin) expressed in HEK293T assessed as increase in ERK1/2 phosphorylation incubated for 7 mins by AlphaScreenSureFire method
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
- Properties:
- ChEMBL ID: CHEMBL190461
- Preferred name: CANNABIDIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12.59; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL252536
- Molecule type: Small molecule
- Molecular weight: 328.5
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 6.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human oxytocin receptor assessed as inhibition of oxytocin binding by FLIPR analysis
- Assay organism: Homo sapiens
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2035009
- Molecule type: Small molecule
- Molecular weight: 496.05
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 4.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.98; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2035012
- Molecule type: Small molecule
- Molecular weight: 529.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 4.43
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasma BChE
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL1782730
- Molecule type: Small molecule
- Molecular weight: 362.93
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 4.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3370; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Th2-specific IL-4 secretion in C57BL/6 mouse splenocytes assessed as increase in IL-4 level in supernatant at 1 to 10 nM treated as liposomal formulation and measured after 72 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: Splenocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCNS(=O)(=O)CCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5566360
- Molecular weight: 909.37
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 215.11
- LogP: 7.84
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- 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: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNS(=O)(=O)CCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5571229
- Molecular weight: 909.37
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 215.11
- LogP: 7.84
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans MTCC 227 at 150 ug after 48 hr by agar well diffusion method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: c1cnc(N2CCN(c3nc4ccccc4o3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL2234426
- Molecule type: Small molecule
- Molecular weight: 281.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.29
- LogP: 1.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## 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=c1oc2ccc(Cl)cc2n1CCCN1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2235941
- Molecule type: Small molecule
- Molecular weight: 371.87
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 41.62
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: B2 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(OC)c(COc3cccc4ccc(C)nc34)c2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL344021
- Molecule type: Small molecule
- Molecular weight: 582.66
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.09
- LogP: 4.29
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)Nc2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL337555
- Molecule type: Small molecule
- Molecular weight: 578.46
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.31
- LogP: 5.55
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
- Assay organism: Rattus norvegicus
- Assay tissue: Forebrain
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C#CC=C2CCN(c3ccccc3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3597595
- Molecule type: Small molecule
- Molecular weight: 288.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 3.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 92; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccnc1N1CCN(CC#Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3597591
- Molecule type: Small molecule
- Molecular weight: 322.37
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.51
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VZV-TK catalyzed dThd phosphorylation
- Assay organism: Human alphaherpesvirus 3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL31634
- Preferred name: BRIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 333.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL344738
- Preferred name: CF1743
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.72
- LogP: 3.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibitory activity
- Label type: binary
- Binary semantics: activity
- Assay description: The inhibitory activity of compound against MraY or MurG at 6.25 ug/mL; No Inhibition
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)C(O)C(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2111749
- Molecule type: Small molecule
- Molecular weight: 908.3
- Heavy atoms: 62
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 214.83
- LogP: 4.26
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.08

## 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 Inhibitory activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL430518
- Molecule type: Small molecule
- Molecular weight: 964.36
- Heavy atoms: 66
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 220.9
- LogP: 5.36
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as reduction in viral replication measured on day 3 post infection by Nano-Glo luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3805237
- Molecule type: Small molecule
- Molecular weight: 505.63
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 5.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 980; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL3806267
- Molecule type: Small molecule
- Molecular weight: 288.48
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60/A cells
- Assay organism: Homo sapiens
- Assay cell type: HL60/A
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL3603952
- Molecule type: Small molecule
- Molecular weight: 302.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 3.3
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(F)(F)F)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3603953
- Molecule type: Small molecule
- Molecular weight: 286.29
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.09
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A549 cells at 100 to 320 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@H](C)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1940082
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.36
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.62

## 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: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C[C@@H](Br)C(=O)[C@@H](C)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1940078
- Molecule type: Small molecule
- Molecular weight: 329.23
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.95
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza Virus A/PR/8/34 neuraminidase chemiluminescence-based enzyme inhibition assay
- Assay organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: O=C(/C=C(O)\C=C\c1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL566790
- Molecule type: Small molecule
- Molecular weight: 278.35
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.34
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4670; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: O[C@@H](CCc1ccccc1)C[C@H](O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL579181
- Molecule type: Small molecule
- Molecular weight: 282.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.44
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability in aqueous solution after several weeks
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Clc1ccc2c(NCCOc3ccc(C4=NCCN4)cc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL4175626
- Molecule type: Small molecule
- Molecular weight: 439.77
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 58.54
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Cl.Cl.Cl.N=C(N)c1ccc2nc(-c3ccc(Oc4ccnc5cc(Cl)ccc45)cc3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4174985
- Molecule type: Small molecule
- Molecular weight: 523.25
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.67
- LogP: 6.77
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1