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 human TK10 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: TK-10
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1=C(CN(O)C(N)=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
- Properties:
- ChEMBL ID: CHEMBL3781819
- Preferred name: LP-184
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 304.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.86
- LogP: 1.44
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31.62; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
- Properties:
- ChEMBL ID: CHEMBL118218
- Preferred name: IROFULVEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 246.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 1.67
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKA F589L mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1
- Properties:
- ChEMBL ID: CHEMBL5092943
- Molecule type: Unknown
- Molecular weight: 442.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.48
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: C[C@@H](Nc1ccn2ncc(-c3cnn(C)c3)c2n1)c1cc(F)ccc1OCC(F)F
- Properties:
- ChEMBL ID: CHEMBL5078405
- Molecule type: Unknown
- Molecular weight: 416.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.27
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CCRF-CEM cells incubated for 3 days by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccc3ccccc3c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL2069443
- Molecule type: Small molecule
- Molecular weight: 406.44
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.65
- LogP: 1.84
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3950; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
- Properties:
- ChEMBL ID: CHEMBL2069451
- Molecule type: Small molecule
- Molecular weight: 350.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 106.42
- LogP: 1.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc3CC5)C(c3ccccc3)=C2I)cc1
- Properties:
- ChEMBL ID: CHEMBL5086319
- Molecule type: Unknown
- Molecular weight: 868.44
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 142.46
- LogP: 6.98
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.1

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCn1c2ccc(-c3coc(=O)o3)cc2c2cc(-c3coc(=O)o3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5080107
- Molecule type: Unknown
- Molecular weight: 363.33
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 91.63
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli after 18 to 20 hrs at 37degC by disc diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1c(F)c(F)cc2c(=O)c(-c3n[nH]c(=S)n3-c3cccc(C)c3)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL1288051
- Molecule type: Small molecule
- Molecular weight: 440.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.84
- LogP: 4.84
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## 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: COc1c(F)c(F)cc2c(=O)c(-c3nnc(Nc4ccc(Cl)cc4)o3)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL1288171
- Molecule type: Small molecule
- Molecular weight: 444.83
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.18
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Vibrio vulnificus
- Target type: ORGANISM
- Target organism: Vibrio vulnificus

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)C[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4550764
- Molecule type: Unknown
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 2.62
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.74

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

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

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1CCC(=O)c2cc(O)c(C(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL4448506
- Molecule type: Unknown
- Molecular weight: 248.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 ul of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590.
- Assay organism: Homo sapiens
- Target name: Lysyl oxidase homolog 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Oc2cc(CN)cc(C(F)(F)F)n2)cc(C(=O)N2CC(O)C(F)C2)c1
- Properties:
- ChEMBL ID: CHEMBL5809782
- Molecular weight: 429.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.91
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 650; units nM; pChEMBL 6.19; comment 1067247

## Query Molecule B
- Canonical SMILES: NCc1cc(Oc2cccc(C(=O)N[C@H]3CCC[C@H]3O)c2)nc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4595018
- Molecule type: Unknown
- Molecular weight: 395.38
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.47
- LogP: 2.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against the Matrix metalloprotease-9
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(F)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL300807
- Molecule type: Small molecule
- Molecular weight: 426.38
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 158.95
- LogP: 1.14
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL293774
- Molecule type: Small molecule
- Molecular weight: 395.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.08
- LogP: 1.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL92401
- Preferred name: IPRONIAZID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6560; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL972
- Preferred name: SELEGILINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 187.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RGGT
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C(Cc1cccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL240776
- Molecule type: Small molecule
- Molecular weight: 231.14
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 107.72
- LogP: 0.25
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35300; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: O=C(O)C(F)(Cc1cccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL240771
- Molecule type: Small molecule
- Molecular weight: 249.13
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 107.72
- LogP: 0.55
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL5069601
- Molecule type: Unknown
- Molecular weight: 429.33
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.3
- LogP: 5.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL5076927
- Molecule type: Unknown
- Molecular weight: 412.88
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.3
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIK3C2A (unknown origin) assessed as reduction in substrate phosphorylation by FRET Adapta assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3
- Properties:
- ChEMBL ID: CHEMBL5091438
- Molecule type: Unknown
- Molecular weight: 582.71
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.62
- LogP: 3.05
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
- Properties:
- ChEMBL ID: CHEMBL4558527
- Preferred name: AZD-8154
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 551.69
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.57
- LogP: 4.54
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(-n2cc(-c3ccc(C(F)(F)F)cc3)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2281895
- Molecule type: Small molecule
- Molecular weight: 333.27
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.96
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17330; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(-n2cc(-c3ccncc3)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2281809
- Molecule type: Small molecule
- Molecular weight: 266.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.85
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1onc(-c2cccc(S(N)(=O)=O)c2)c1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4093011
- Molecule type: Small molecule
- Molecular weight: 318.34
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 172.37
- LogP: -0.78
- 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: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 553.5; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cc(-c2csc(S(N)(=O)=O)c2)no1
- Properties:
- ChEMBL ID: CHEMBL4071226
- Molecule type: Small molecule
- Molecular weight: 287.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.29
- LogP: 1.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against neurons (unknown origin) assessed as effect on cell viability at 10 to 1000000 nM
- Assay organism: Not specified
- Assay cell type: Neuron
- Target name: Neuron
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2c(-c3ccc(OCc4ccc(Br)cc4)cc3)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4076411
- Molecule type: Small molecule
- Molecular weight: 513.39
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## 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: COc1ccc(-n2c(-c3ccc(OCc4cccc(Br)c4)cc3)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4102315
- Molecule type: Small molecule
- Molecular weight: 513.39
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1