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: Cognitive enhancing effect in Swiss albino mouse assessed as reversal of scopolamine-induced reduction in spontaneous alteration score at 1 mg/kg, ip qd pretreated for 1 hr followed by scopolamine addition by Y-maze test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC(CNc1ccc(Cl)cc1)CNc1ccc(-c2nc3ccccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4456911
- Molecule type: Unknown
- Molecular weight: 393.87
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 70.32
- LogP: 5.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## 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: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against VSV infected in human HepG2-NTCP cells assessed as reduction in HBeAg and HBsAg secretion at 1 uM incubated for 24 hrs followed by replacement with fresh medium and measured at day 5 post infection by ELISA
- Assay organism: Vesicular stomatitis virus
- Assay cell type: HepG2
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC(=O)NCCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@]23C)NC(=O)CCCC(=O)N[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H](O)[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]1CC[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL4861143
- Molecule type: Unknown
- Molecular weight: 903.35
- Heavy atoms: 65
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 156.86
- LogP: 8.46
- Rotatable bonds: 0
- Ring count: 13
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.14

## 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@H](CCCN(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4877724
- Molecule type: Unknown
- Molecular weight: 832.29
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 138.53
- LogP: 8.6
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MBC99.9
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Enterococcus faecalis ATCC 51299 assessed as reduction in CFU at 1 to 4 times MIC90 incubated for 24 hrs
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4513615
- Molecule type: Unknown
- Molecular weight: 454.64
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 5.14
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.29

## 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 MBC99.9; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4517402
- Molecule type: Unknown
- Molecular weight: 426.59
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 4.36
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of gp120 in HIV-1 ADA infected in CD4-negative dog Cf2Th-CCR5 cells assessed as antagonism of viral entry by measuring inhibition of viral infection at 20 to 60 uM pretreated for 30 mins before viral infection and incubated for 48 hrs by luciferase assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: Cf2Th-CCR5
- Target name: Envelope glycoprotein gp160
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)NC(CN)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4847644
- Molecule type: Unknown
- Molecular weight: 425.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.92
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.48

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL4855389
- Molecule type: Unknown
- Molecular weight: 346.84
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.8
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human LNCAP cells after 2 hrs by [3H]thymidine incorporation assay in presence of 100-fold excess prostate-specific membrane antigen
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)CC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cs1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1288706
- Molecule type: Small molecule
- Molecular weight: 2004.38
- Heavy atoms: 139
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 28
- TPSA: 642.92
- LogP: 4.71
- Rotatable bonds: 62
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## 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: CC[C@]1(O)CCN2CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCCCCCNC(=O)CC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@H](O)[C@@]5(CC)C=CCN6CC[C@@]43[C@@H]65)CC1C2
- Properties:
- ChEMBL ID: CHEMBL1288711
- Molecule type: Small molecule
- Molecular weight: 1917.19
- Heavy atoms: 135
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 27
- TPSA: 617.41
- LogP: 1.73
- Rotatable bonds: 46
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell growth incubated for 72 hrs by celltiter glo 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: Cc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5440032
- Molecular weight: 379.39
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3520; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5435925
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.55
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Mixed type inhibition of human N-terminal His6-tagged 15-LOX-1 F414I mutant expressed in sf9 cells using linoleic acid as substrate by UV-Visible spectrophotometry based Henri-Michaelis-Menten plot
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Polyunsaturated fatty acid lipoxygenase ALOX15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1270704
- Molecule type: Small molecule
- Molecular weight: 450.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.22
- LogP: 6
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.19

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CNc1oc(-c2cccc3ccccc23)nc1C#N
- Properties:
- ChEMBL ID: CHEMBL1548353
- Molecule type: Small molecule
- Molecular weight: 249.27
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.85
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged Keap1 kelch domain/Nrf2 (unknown origin) protein-protein interaction using FITC-LDEETGEFL-NH2 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Keap1/Nrf2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(OCc3ccc(F)cc3)c(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5184245
- Molecular weight: 706.77
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 158.59
- LogP: 5.73
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.2; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3237245
- Molecule type: Small molecule
- Molecular weight: 614.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 167.82
- LogP: 3.42
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay in presence of Trolox
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc(Cl)c1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1631408
- Molecule type: Small molecule
- Molecular weight: 292.77
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 5.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1096286
- Molecule type: Small molecule
- Molecular weight: 303.32
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.21
- LogP: 4.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE3B
- Target name: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(N3CC[C@@H](Oc4cccc(-c5ccccc5)c4)C3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL218855
- Molecule type: Small molecule
- Molecular weight: 427.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.71
- LogP: 4.97
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(N3CC[C@@H](Oc4ccc5nc(C)ccc5c4)C3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL409651
- Molecule type: Small molecule
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 69.6
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by by stopped flow CO2 hydration assay
- Assay organism: Mycobacterium tuberculosis
- Target name: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(Cl)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL513854
- Molecule type: Small molecule
- Molecular weight: 569.42
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 201.17
- LogP: -1.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 77; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2c(F)c(F)c(F)c(F)c2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL501294
- Molecule type: Small molecule
- Molecular weight: 624.93
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 201.17
- LogP: -0.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cryptococcus neoformans Can2
- Assay organism: Cryptococcus neoformans
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C([O-])c1c(F)c(F)cc(F)c1F.[Na+]
- Properties:
- ChEMBL ID: CHEMBL368444
- Molecule type: Small molecule
- Molecular weight: 216.06
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: -2.39
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 49100; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: CC(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1354
- Preferred name: SODIUM ACETATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 82.03
- Heavy atoms: 5
- Hydrogen bond acceptors: 2
- TPSA: 40.13
- LogP: -4.24
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin by 50% in an ELISA test
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL303597
- Molecule type: Small molecule
- Molecular weight: 366.38
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 136.58
- LogP: 1.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## 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: CCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL315152
- Molecule type: Small molecule
- Molecular weight: 409.49
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 116.71
- LogP: 3.19
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nek2 C22V mutant using [gamma-32P] ATP
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Nek2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL1802381
- Molecule type: Small molecule
- Molecular weight: 286.72
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: C#CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1802387
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 73.99
- LogP: 2.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.7