jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Max_Delta_Tm
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Thermal shift assay to identify compound binding to Kelch domain of Keap1 protein Measured in Biochemical System Using RT-PCR - 2119-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory)
- Target name: Kelch-like ECH-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCC(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3184049
- Molecule type: Small molecule
- Molecular weight: 406.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 94.99
- LogP: 2.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## 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 Max_Delta_Tm; value 10; units uM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(NCCO)c1ccccc1C(=O)NC[C@@H]1c2ccccc2CCN1C(=O)C1CCCCC1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3182481
- Molecule type: Small molecule
- Molecular weight: 507.59
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 136.04
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at FLAG-tagged mouse delta opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc2ccc(O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5177001
- Molecular weight: 657.79
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 145.07
- LogP: 3.78
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 134.9; units nM; pChEMBL 6.87
- type IC50; relation =; value 134; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5192115
- Molecular weight: 555.65
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 176.64
- LogP: 1.37
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSP90-mediated antiapoptotic activity in human SKBR3 cells assessed as induction of caspase-9 cleavage at 400 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: Heat shock protein HSP 90-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=CN1CC/C(=C/c2ccc3c(c2)OCO3)C1=O
- Properties:
- ChEMBL ID: CHEMBL1240927
- Molecule type: Small molecule
- Molecular weight: 245.23
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 1.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.58

## 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: CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL265703
- Molecule type: Small molecule
- Molecular weight: 931.14
- Heavy atoms: 68
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 169.88
- LogP: 9.4
- Rotatable bonds: 26
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL4126654
- Molecule type: Small molecule
- Molecular weight: 529.56
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.61
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL4126630
- Molecule type: Small molecule
- Molecular weight: 554.66
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.39
- LogP: 3.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as inhibition of cell growth measured after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)N1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5086667
- Molecule type: Unknown
- Molecular weight: 464.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.61
- LogP: 3.52
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

## 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 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(OS(=O)(=O)c2ccc(N3CCN(C(C)C)C3=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5088244
- Molecule type: Unknown
- Molecular weight: 420.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 85.38
- LogP: 3.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Intrinsic activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol; In active
- Target name: Adrenergic receptor beta
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL322973
- Molecule type: Small molecule
- Molecular weight: 536.65
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 106.09
- LogP: 3.89
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.23

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

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

## Query Molecule B
- Canonical SMILES: O=C(NCCCC1CCCC1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL323258
- Molecule type: Small molecule
- Molecular weight: 538.73
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 106.09
- LogP: 4.52
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dog brain POP
- Assay organism: Canis lupus familiaris
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL302398
- Molecule type: Small molecule
- Molecular weight: 340.47
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.4; units nM; pChEMBL 8.27

## Query Molecule B
- Canonical SMILES: O=C([C@@H]1CCCN1C(=O)CCCC1Cc2ccccc2C1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1088708
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21(DE3) cells incubated for 4 to 8 hrs by (N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylene)thiocarbamide) reporter based fluorescence polarization assay
- Assay organism: Pseudomonas aeruginosa PAO1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1234282
- Molecule type: Small molecule
- Molecular weight: 178.18
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: -1.54
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 534; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(CCN=[N+]=[N-])s2)[C@@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4757781
- Molecule type: Unknown
- Molecular weight: 392.46
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 164.85
- LogP: -0.25
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5'-FAM-labeled to NRAS RNA G-quadruplex 5'-r(UGUGGGAGGGGCGGGUCUGGG)-3' (unknown origin) assessed as dissociation constant by fluorescence quenching assay
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCNc1cc[n+](CCCCCCCCCC[n+]2ccc(NCCCCC)cc2)cc1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5438373
- Molecular weight: 539.68
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 31.82
- LogP: 1.29
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1850; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL36342
- Preferred name: OCTENIDINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 623.84
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.58
- LogP: 10.48
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell proliferation incubated for 4 days by Celltiter glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4455382
- Molecule type: Unknown
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28650; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: O=C(Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1)N1CCN(CCCC23CC4CC(CC(C4)C2)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL5429896
- Molecular weight: 573.79
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.26
- LogP: 6.91
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in mouse prolonged tonic phase inflammatory pain model assessed as inhibition of formalin-induced licking/biting behavior at 16 mg/kg, iv in presence of opioid receptor antagonist naloxone
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL3629337
- Molecule type: Small molecule
- Molecular weight: 628.76
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 183.64
- LogP: 2.42
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## 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: C=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL3627737
- Molecule type: Small molecule
- Molecular weight: 628.76
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 183.64
- LogP: 2.42
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: Cell membrane proteins (Perkin Elmer) wherein human muscarinic M3 receptor was overexpressed, [3H]-methyl scopolamine and test compounds in various concentration were cultured in 0.2 ml of Tris-HCl buffer at 25° C. for 120 minutes. The same was filtered under suction through glass fiber filter (Whatman GF/B), and then the filter was washed 5 times with 1 ml of Tris-HCl buffer. The radioactivity of [3H]-methyl scopolamine adsorbed on the filter was measured by a liquid scintillation counter. Non-specific binding was evaluated under existence of 5 μM of atropine. Affinity of the compound of the present invention to muscarinic M3 receptor was calculated as the dissociation constant (Ki), which can be calculated from concentration (IC50) of test compounds inhibiting 50% of binding of [3H]-methyl scopolamine (i.e. labeled ligand) according to Cheng and Prusoff [Cheng and Prusoff, Biochem. Pharmacol., 22, 3099, 1973]. In following Table, compounds having stronger binding affinity to human muscarinic M3 receptor have lower dissociation constant (Ki).
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2ccccc2NC(=O)OCCC2CCCN2C)cc1F
- Properties:
- ChEMBL ID: CHEMBL5937219
- Molecular weight: 356.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.4; units nM; pChEMBL 7.91; comment 711487

## Query Molecule B
- Canonical SMILES: CN1CCCC1CCOC(=O)Nc1ccccc1-c1ccc(F)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5765655
- Molecular weight: 410.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Junin virus IV4454 infected in African green monkey Vero cells assessed as reduction in vrius yield after 48 hrs by plaque assay
- Assay organism: Mammarenavirus juninense
- Assay cell type: Vero
- Target name: Junin virus
- Target type: ORGANISM
- Target organism: Mammarenavirus juninense

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18500; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(CO)nn1
- Properties:
- ChEMBL ID: CHEMBL4456698
- Molecule type: Unknown
- Molecular weight: 271.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.86
- LogP: -0.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tubulin alpha
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(F)c2)[nH]c1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3953294
- Molecule type: Small molecule
- Molecular weight: 468.41
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 131.7
- LogP: 1.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## 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: CCOC(=O)c1ccc2nc(-c3ccccc3)cc(O)c2c1
- Properties:
- ChEMBL ID: CHEMBL597855
- Molecule type: Small molecule
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1