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: Inhibition of human recombinant Src in presence of 10 mM ATP
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2cc(O)ccc2Cl)=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL211852
- Molecule type: Small molecule
- Molecular weight: 448.91
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 84.83
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 273; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: CCN(CC)CCOc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL379517
- Molecule type: Small molecule
- Molecular weight: 539.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 73.83
- LogP: 5.71
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to BRD2-BD1,2 by isothermal titration calorimetry
- Target name: Bromodomain-containing protein 2
- 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 = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 61.3; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1738926
- Molecule type: Small molecule
- Molecular weight: 423.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition against human bradykinin B1 receptor using FLIPR assay
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2)N=C(c2ccc(C)cc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1744085
- Molecule type: Small molecule
- Molecular weight: 592.79
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.28
- LogP: 6.19
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64.5; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL52498
- Molecule type: Small molecule
- Molecular weight: 544.74
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.28
- LogP: 5.49
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Yellow fever virus infected in BHK-21 cells assessed as protection against virus induced cytopathogenicity after 3 to 4 days by MTT assay
- Assay organism: Yellow fever virus
- Assay cell type: BHK-21
- Target name: Yellow fever virus
- Target type: ORGANISM
- Target organism: Yellow fever virus

## Reference Molecule A
- Canonical SMILES: CC(C)C12C=CC(C)(CC1)C1C(=O)N(NC(=S)NCc3ccccc3)C(=O)C12
- Properties:
- ChEMBL ID: CHEMBL576050
- Molecule type: Small molecule
- Molecular weight: 397.54
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: C=CCNC(=S)NN1C(=O)C2C(C1=O)C1(C(C)C)C=CC2(C)CC1
- Properties:
- ChEMBL ID: CHEMBL566726
- Molecule type: Small molecule
- Molecular weight: 347.48
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCc3ccccc3C1N2C
- Properties:
- ChEMBL ID: CHEMBL2152543
- Molecule type: Small molecule
- Molecular weight: 421.59
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 5.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34
- type IC50; relation =; value 46.77; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCCC2N3C)c1
- Properties:
- ChEMBL ID: CHEMBL2152552
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]5-HT from rat SERT
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(O)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL26907
- Molecule type: Small molecule
- Molecular weight: 341.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 5.12
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 23; units nM; pChEMBL 7.64
- type Ki; relation =; value 4.3; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: CN1CCc2ccc3c(=O)[nH]c4cccc5c4c3c2[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL253319
- Molecule type: Small molecule
- Molecular weight: 276.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.1
- LogP: 2.77
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for maximal electroshock antagonism (MES) against mice; Inactive
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)NC1=NC(C)(c2ccccc2)CN1
- Properties:
- ChEMBL ID: CHEMBL156700
- Molecule type: Small molecule
- Molecular weight: 233.27
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.72
- LogP: 1.22
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)NC1=NC(c2c(Cl)cccc2Cl)CN1
- Properties:
- ChEMBL ID: CHEMBL158321
- Molecule type: Small molecule
- Molecular weight: 288.13
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.72
- LogP: 2.35
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HTRF FRET Assay: BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5, 10% glycerol, 0.1% Brij-35) supplemented with 7.5% DMSO are pre-incubated with an equal volume of autoBACE-2 enzyme diluted in 1×BACE assay buffer (final enzyme concentration 1 nM) in black 384-well NUNC plates for 30 minutes at 30° C. The assay is initiated by addition of an equal volume of the QSY7-EISEVNLDAEFC-Eu-amide substrate (200 nM final concentration, Km=8 μM for 4 μM for autoBACE-2) prepared in 1×BACE assay buffer supplemented with 7.5% DMSO and incubated for 90 minutes at 30Â° C. DMSO is present at 5% final concentration in the assay. Following laser excitation of sample wells at 320 nm, the fluorescence signal at 620 nm is collected for 400 ms following a 50 μs delay on a RUBYstar HTRF plate reader (BMG Labtechnologies).
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS1(O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)NC(=N)N1C
- Properties:
- ChEMBL ID: CHEMBL3920380
- Molecule type: Small molecule
- Molecular weight: 440.93
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 113.37
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9; comment 425639
- type Ki; relation =; value 1; units nM; pChEMBL 9; comment 425640

## Query Molecule B
- Canonical SMILES: CNS1(O)C[C@@](C)(c2cc(NC(=O)COC)ccc2F)NC(=N)N1C
- Properties:
- ChEMBL ID: CHEMBL3906268
- Molecule type: Small molecule
- Molecular weight: 373.45
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 109.71
- LogP: 1.42
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in yeast harboring erg6delta expressing human DHFR-fused amyloid beta (1 to 42) at 100 uM
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2179242
- Molecule type: Small molecule
- Molecular weight: 291.69
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 84.27
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: Nc1c(S(=O)(=O)c2ccc(Cl)cc2)cnc2cc(-c3ccccc3)nn12
- Properties:
- ChEMBL ID: CHEMBL2179241
- Molecule type: Small molecule
- Molecular weight: 384.85
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.35
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Poliovirus type 1 Mahoney infected in African green monkey BGM cells after 5 days by pulp disk diffusion assay
- Assay organism: Human poliovirus 1 Mahoney
- Assay cell type: BGM
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1COC(=O)C(C)(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL3272858
- Molecule type: Small molecule
- Molecular weight: 387.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.73
- LogP: 0.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.77

## 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: CCCCCCCCCC(=O)OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCCCCCCCC.Cl
- Properties:
- ChEMBL ID: CHEMBL3272850
- Molecule type: Small molecule
- Molecular weight: 570.17
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.73
- LogP: 6.18
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HCC1806 cells assessed as inhibition of cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: HCC1806
- Target name: HCC1806
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(C3=NN(C(=O)/C=C/c4ccccc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4861904
- Molecule type: Unknown
- Molecular weight: 493.66
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.39
- LogP: 4.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9050; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(C3=NN(C(=O)c4ccc(C(F)(F)F)cc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4867147
- Molecule type: Unknown
- Molecular weight: 535.61
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.39
- LogP: 5.51
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AlphaScreen Assay: Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (Biotek, Winooski, Vt.) with a sensitivity setting of 200 using AlphaScreen protocol with excitation at 680 nm and emission at 570 nm. All dilutions were made in 1× assay buffer containing 25 mM HEPES (pH 7.4), 100 mMNaCl and 0.1% BSA to minimize nonspecific interactions. For inhibitor competition experiment, 5 nM of C-terminal biotinylated Tcf4 45-mer, 20 nM of N-terminal His6-tagged β-catenin and inhibitors at different concentration were incubated in 20 μL of assay buffer for 2 h. Donor and acceptor beads were added to a final concentration of 10 μg/mL in 25 μL of assay buffer. The mixture was incubated at room temperature for 1 h. For each inhibitor competition assay, the negative controls (equivalent to 0% inhibition) refer to 5 nM of biotinylated Tcf4 45-mer, 20 nM of β-catenin, 10 μg/mL donor and acce
- Target name: Catenin beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncnc2c(=O)n(C)c(=O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL578512
- Molecule type: Small molecule
- Molecular weight: 193.17
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 82.67
- LogP: -1.63
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3650; units nM; pChEMBL 5.44; comment 375887

## Query Molecule B
- Canonical SMILES: On1nnc2cc(Cc3noc(=S)[nH]3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3914359
- Molecule type: Small molecule
- Molecular weight: 249.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.76
- LogP: 1.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimigratory activity against mouse BMOL-T cells assessed as inhibition of cell migration at 10 uM incubated for 24 hrs by scratch wound healing assay
- Assay organism: Mus musculus
- Assay cell type: BMOL-T
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3219894
- Molecule type: Small molecule
- Molecular weight: 405.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.58
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## 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: CC(C)(C)c1ccc(Sc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4873858
- Molecule type: Unknown
- Molecular weight: 422.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.55
- LogP: 3.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in Swiss albino mouse assessed as change in liver alkaline phosphatase level at 25 mg/kg/day for 15 days
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1nc2ccc(Br)cc2c(=O)n1-c1nc2c(OC)cccc2s1
- Properties:
- ChEMBL ID: CHEMBL2034983
- Molecule type: Small molecule
- Molecular weight: 416.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CCc1nc2ccc(Br)cc2c(=O)n1-c1nc2cc(Cl)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL2035073
- Molecule type: Small molecule
- Molecular weight: 420.72
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 4.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0