jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3360971
- Molecule type: Small molecule
- Molecular weight: 466.99
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.19
- LogP: 5.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 59; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3360975
- Preferred name: BMS-779788
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 509.07
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.19
- LogP: 6.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human KB cells assessed as reduction in cell viability at 12.5 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc2cc3c(nc12)-c1nc2ccccc2n1C3
- Properties:
- ChEMBL ID: CHEMBL4204704
- Molecule type: Small molecule
- Molecular weight: 291.74
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 4.27
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## 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: O=c1c2ccccc2nc2n1Cc1cc3ccccc3nc1-2
- Properties:
- ChEMBL ID: CHEMBL19163
- Preferred name: LUOTONIN A
- Molecule type: Small molecule
- Molecular weight: 285.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 2.97
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of HSP82 gene expression in delta snq2, delta pdr5 and delta erg6 knock out yeast YRP1 at 25 M after 2 hrs by high-density oligonucleotide array
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
- Properties:
- ChEMBL ID: CHEMBL311228
- Molecule type: Small molecule
- Molecular weight: 346.82
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.12
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## 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: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus B14 assessed as inhibition of viral RNA replication by luciferase reporter replicon assay
- Assay organism: rhinovirus B14
- Target name: rhinovirus B14
- Target type: ORGANISM
- Target organism: rhinovirus B14

## Reference Molecule A
- Canonical SMILES: Cc1nc(NC(=O)[C@H](C)CC(F)(F)F)sc1-c1ccc(N)nc1
- Properties:
- ChEMBL ID: CHEMBL2397314
- Molecule type: Small molecule
- Molecular weight: 344.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(NCCN4CCOCC4)cc(C)nc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2397317
- Molecule type: Small molecule
- Molecular weight: 411.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 73.15
- LogP: 2.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase PknB
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: NNC(=O)CC(=O)Nc1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3338456
- Molecule type: Small molecule
- Molecular weight: 245.64
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 0.8
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## 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 Ki; relation =; value 3530; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(Nc3nccc(-c4ccc(C#N)cc4)n3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5277737
- Molecular weight: 438.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.08
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged BRD3 (unknown origin) at pH 7.4 incubated for 60 mins by Alexa Fluor 488 staining based fluorescence anisotropy analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
- Properties:
- ChEMBL ID: CHEMBL2017291
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of [3H]mazindol binding to norepinephrine (NE) transporter
- Target name: Norepinephrine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL84244
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25107; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CCCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
- Properties:
- ChEMBL ID: CHEMBL311177
- Molecule type: Small molecule
- Molecular weight: 331.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 2.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KU812 leukemia cell proliferation
- Assay cell type: KU812
- Target name: KU812 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL290921
- Molecule type: Small molecule
- Molecular weight: 529.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.64
- LogP: 6.67
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.8; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL288441
- Preferred name: BOSUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 530.46
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.88
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation at 20 uM by thioflavin-T fluorescence method relative to control
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)CCc1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5275640
- Molecular weight: 470.62
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.46
- LogP: 4.48
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.4

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL5268446
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 2.85
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2ccnc(C)c2)[nH]c2ccc(C3CCN(C(=O)C4CCNCC4)CC3)cc12
- Properties:
- ChEMBL ID: CHEMBL5924159
- Molecular weight: 430.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 177; units nM; pChEMBL 6.75; comment 909493

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c(C)cn1
- Properties:
- ChEMBL ID: CHEMBL5178588
- Molecular weight: 347.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.71
- LogP: 5.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MDM2-p53 interaction after 18 hrs by HTRF assay
- Assay organism: Homo sapiens
- Target name: Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H](CC)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2177186
- Molecule type: Small molecule
- Molecular weight: 492.4
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.91
- LogP: 5.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.6; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2059435
- Molecule type: Small molecule
- Molecular weight: 478.42
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.84
- LogP: 5.69
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NTPDase 2 expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Ectonucleoside triphosphate diphosphohydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(CNC(=O)CCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCC
- Properties:
- ChEMBL ID: CHEMBL469243
- Molecule type: Small molecule
- Molecular weight: 492.42
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 198.28
- LogP: -1.61
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.17

## 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 Ki; relation =; value 29200; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CCOP(=O)(CNC(=O)CNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCC
- Properties:
- ChEMBL ID: CHEMBL468354
- Molecule type: Small molecule
- Molecular weight: 464.37
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 198.28
- LogP: -2.39
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Poliovirus
- Assay organism: Enterovirus C
- Target name: Enterovirus C
- Target type: ORGANISM
- Target organism: Enterovirus C

## Reference Molecule A
- Canonical SMILES: Nc1ncc(Br)c2c1ncn2[C@H]1C=C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4097787
- Molecule type: Small molecule
- Molecular weight: 311.14
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## 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: Nc1ncc(Br)c2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)[C@H]2C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4081268
- Molecule type: Small molecule
- Molecular weight: 325.17
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.69
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in presence of Zn2+
- 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(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL858
- Preferred name: EDETIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 292.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 155.68
- LogP: -2.07
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7700; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425961
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photocytotoxicity against human HeLa cells assessed as plasma membrane blebbing up to 10 uM preincubated for 1 hr followed by blue LED light irradiation for 5 mins and measured after 13 hrs by Hoechst 33258 staining based fluorescence microscopic method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2nc3ccccc3c3cc4ccccn4c23)s1
- Properties:
- ChEMBL ID: CHEMBL4163738
- Molecule type: Small molecule
- Molecular weight: 334.83
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.3
- LogP: 6.02
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## 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: Cc1cccn2c1cc1c3ccccc3nc(-c3ccco3)c12
- Properties:
- ChEMBL ID: CHEMBL4174413
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.44
- LogP: 5.21
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1