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: Cytotoxicity against HEK293 cells after 6 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C(\O)c1ccccc1)=N\N=C1\c2cc(Cl)ccc2-n2c1nc1ccccc1c2=O
- Properties:
- ChEMBL ID: CHEMBL4096801
- Molecule type: Small molecule
- Molecular weight: 440.89
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.84
- LogP: 5.16
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71040; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: CC(/C=C(\O)c1ccccc1)=N\N=C1\c2cc(-c3ccncc3)ccc2-n2c1nc1ccccc1c2=O
- Properties:
- ChEMBL ID: CHEMBL4086629
- Molecule type: Small molecule
- Molecular weight: 483.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.73
- LogP: 5.57
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversible inhibitory activity against Protease
- Assay organism: Hepatovirus A
- Target name: Human rhinovirus A protease
- Target type: SINGLE PROTEIN
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL121363
- Molecule type: Small molecule
- Molecular weight: 627.7
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 217.43
- LogP: -1.17
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62600; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2c(F)c(F)c(F)c(F)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL124414
- Molecule type: Small molecule
- Molecular weight: 699.66
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 217.43
- LogP: -0.61
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Immunosuppressive activity in C57BL/6 mouse splenocytes assessed as inhibition of concanavalin A-induced cell proliferation at 90 uM after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Splenocyte
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1ccc(NC(=O)CCc2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1221676
- Molecule type: Small molecule
- Molecular weight: 403.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 60.05
- LogP: 5.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## 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(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1221630
- Molecule type: Small molecule
- Molecular weight: 388.9
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 34.03
- LogP: 5.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human A549 cells after 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: Cc1cnc2[nH]cnc2c1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F
- Properties:
- ChEMBL ID: CHEMBL4293688
- Molecule type: Small molecule
- Molecular weight: 473.44
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 4.74
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.38

## 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)c1nc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4285448
- Molecule type: Small molecule
- Molecular weight: 501.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.9
- LogP: 5.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 at 400 ug/disc after 18 hrs by disc diffusion method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Fc1ccc(NC(=S)Nc2nc[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2063610
- Molecule type: Small molecule
- Molecular weight: 237.26
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 65.63
- LogP: 1.75
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

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

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

## Query Molecule B
- Canonical SMILES: S=C(Nc1nc[nH]n1)Nc1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL2063611
- Molecule type: Small molecule
- Molecular weight: 298.17
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 65.63
- LogP: 2.38
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ovine COX2 by oxidized TMPD detection based colorimetric assay
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3608351
- Molecule type: Small molecule
- Molecular weight: 437.46
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.93
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3230; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(O)cc2O)o1
- Properties:
- ChEMBL ID: CHEMBL3608346
- Molecule type: Small molecule
- Molecular weight: 439.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.16
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCCLM3 cells assessed as cell viability measured after 72 hrs by MTS method
- Assay organism: Homo sapiens
- Assay cell type: HCCLM3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(-c2ncccc2NS(=O)(=O)c2ccc3ccccc3c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4864718
- Molecule type: Unknown
- Molecular weight: 403.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.85
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8865; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cccnc2-c2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4847519
- Molecule type: Unknown
- Molecular weight: 365.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.08
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the substrate 520 MMP FRET substrate XII by human ADAMTS6.The substrate contains sequence Arg-Pro-Lys-Pro-Tyr-Ala-Nva-Trp-Met-Lys (SEQ ID NO: 7) with attached a fluorescent probe and a quencher. Without ADAMTS6, the emission of the probe is quenched. If the substrate is cleaved by ADAMTS6, the emission of the probe is not quenched anymore. Inhibition of ADAMTS6 activity, will result in a decrease of the signal.To perform the assay, 4 μL of a dilution series of compound in water, starting from 20 μM highest concentration, ⅕ dilution, is added to the wells. 2 ng ADAMTS6 enzyme is diluted in 25 mM Tris pH8.0, 0.05% CHAPS, 2.5 mM CaCl2 in a total volume of 26 μL (final concentration 0.73 nM). The reaction is started by addition of 10 μL of 1 μM 520 MMP FRET Substrate XII (final concentration, diluted in same buffer as described above) and the mixture is incubated at 37° C. for 2 h. The negative control (0% inhibition) is 1% DMSO and the positive control (100% inhibition) is 10 μM Prinomastat in 1% DMSO. After this incubation, cleavage of the substrate is measured using the Envision (Perkin Elmer, exc485/em530).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCN(C(=O)CCC3(C)NC(=O)NC3=O)C[C@@H]2C)cc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5750020
- Molecular weight: 426.88
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.98
- LogP: 1.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## 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 IC50; relation =; value 12.5; units nM; pChEMBL 7.9; comment 978209

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(C(=O)CCC3(c4cccnc4)NC(=O)NC3=O)CC2)cc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL5961606
- Molecular weight: 459.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.87
- LogP: 1.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Bacillus anthracis at 400 ug/ml after 48 hrs by disc-diffusion assay
- Assay organism: Bacillus anthracis
- Target name: Bacillus anthracis
- Target type: ORGANISM
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

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

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

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2ccccc2)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL389492
- Molecule type: Small molecule
- Molecular weight: 445.86
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 2.17
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS coronavirus recombinant 3C-like protease expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1315054
- Molecule type: Small molecule
- Molecular weight: 476.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.72
- LogP: 4
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9930; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1350514
- Molecule type: Small molecule
- Molecular weight: 476.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.72
- LogP: 4
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
- Assay organism: Homo sapiens
- Assay tissue: Serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CC#CCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
- Properties:
- ChEMBL ID: CHEMBL5641542
- Molecular weight: 502.7
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.96
- LogP: 4.56
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5080; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
- Properties:
- ChEMBL ID: CHEMBL2178782
- Molecule type: Small molecule
- Molecular weight: 506.73
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.96
- LogP: 5.34
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(CNC(=O)[C@H]2CCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL214342
- Molecule type: Small molecule
- Molecular weight: 676.78
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.19
- LogP: 4.24
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: O=C(NCC1CCN(CC2CC2)CC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL378772
- Molecule type: Small molecule
- Molecular weight: 716.85
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.19
- LogP: 5.02
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of oxygen free radical-induced DNA damage of Escherichia coli plasmid DNA pBR322 by agarose gel electrophoresis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(C)C(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O
- Properties:
- ChEMBL ID: CHEMBL511791
- Preferred name: HYPERIELLIPTONE HB
- Molecule type: Small molecule
- Molecular weight: 460.61
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.32

## 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: CCC(C)C(=O)C1=C(O)[C@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C(=O)[C@](C)(CC=C(C)C)C1=O
- Properties:
- ChEMBL ID: CHEMBL470950
- Preferred name: HYPERIELLIPTONE HB
- Molecule type: Small molecule
- Molecular weight: 460.61
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(Nc2ncnc3nc(Nc4c(Cl)cccc4Cl)sc23)cc1
- Properties:
- ChEMBL ID: CHEMBL469298
- Molecule type: Small molecule
- Molecular weight: 456.28
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.73
- LogP: 6.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 864; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4Cl)nc23)cc1
- Properties:
- ChEMBL ID: CHEMBL467431
- Molecule type: Small molecule
- Molecular weight: 421.84
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.73
- LogP: 6.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.5