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: IMAP TR-FRET Assay: IMAP TR-FRET progressive binding system, FAM-cAMP substrate were from Molecular Devices (Sunnyvale, Calif.). The PDE IMAP assay was conducted in a 384-well black Greiner polypropylene plate (Sigma, St. Louis, Mo.). PDE inhibitors were serial diluted in 100% DMSO and dispensed into assay plate at 200 mL per well using Echo® Liquid Handling System from LABCYTE. Ten μL of PDE enzyme in IMAP reaction buffer (10 mM Tris-HCl, pH 7.2, 10 mM MgCl2, 0.05% NaN3, and 0.01% Tween-20) was added into the assay wells. The PDE enzyme concentration used was based on each lot of enzyme activity, to ensure enzyme reaction falls in a linear range under assay condition. 1.4 nM of PDE2 or 8 μM PDE10 were used in the assay system. Enzyme was pre-incubated with inhibitors for 60 minutes at room temperature before addition of 10 uL of substrate addition, which results in 100 nM of FAM-cAMP in the reaction.
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccc(F)cc4n3)CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3675646
- Molecule type: Small molecule
- Molecular weight: 459.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.01
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.3; units nM; pChEMBL 8.2; comment 246929

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccc(Cl)cc4n3)CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3675645
- Molecule type: Small molecule
- Molecular weight: 475.96
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.01
- LogP: 5.23
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Neisseria meningitidis
- Target type: ORGANISM
- Target organism: Neisseria meningitidis

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL1201760
- Preferred name: BESIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.56
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## 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: COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL32
- Preferred name: MOXIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 401.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 2.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity against in Swiss mouse assessed as change in body temperature at 10 nmol/site dosed intrathecally
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL554100
- Preferred name: SCUTIANINE B
- Molecule type: Small molecule
- Molecular weight: 568.72
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 3.58
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## 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@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C
- Properties:
- ChEMBL ID: CHEMBL560565
- Preferred name: SCUTIANINE C
- Molecule type: Small molecule
- Molecular weight: 534.7
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 3.38
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 1 using cell membranes prepared from HEK293 cells
- Assay cell type: HEK293
- Target name: Glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1360; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL275040
- Preferred name: KAINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 0.33
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p38alpha
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
- Properties:
- ChEMBL ID: CHEMBL258895
- Molecule type: Small molecule
- Molecular weight: 590.69
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.78
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.44; units nM; pChEMBL 9.36

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)ccc3C)c2c1C
- Properties:
- ChEMBL ID: CHEMBL262592
- Molecule type: Small molecule
- Molecular weight: 531.59
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.89
- LogP: 4.07
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 9.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5HT1D receptor
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL256694
- Molecule type: Small molecule
- Molecular weight: 294.13
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.42
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 233; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: CC(C)Oc1cccc2c1N=C(NCC(F)F)NC2C
- Properties:
- ChEMBL ID: CHEMBL446459
- Molecule type: Small molecule
- Molecular weight: 283.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 45.65
- LogP: 2.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus fumigatus up to 30 uM after 48 hrs
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL487020
- Preferred name: CYPERIN
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.89

## 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: COc1cc(C)c(Oc2cc(C)cc(O)c2O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2152644
- Molecule type: Small molecule
- Molecular weight: 276.29
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Btk Kinase Assay: Btk kinase activity was determined using a homogenous time resolved fluorescence (HTRF) methodology. Measurements were performed in a reaction volume of 15 μL using 384-well assay plates. Kinase enzyme, inhibitor, ATP and 1 M peptide substrate were incubated in a reaction buffer compose of Hepes 50 mM (pH7.0), NaN3 0.02%, BSA 0.01%, Orthocanadate 0.1 mM. After one hour, the kinase reaction was quenched by the addition of Ep-labeled antibody and XL-665 in 1× Detection buffer containing 60 mM EDTA (Cisbio), and the mixture was allowed to incubate for one hour. The HTRF signal was measured on a multimode plate reader (EnVision® Multilabel Reader, Perkin Elmer) with an excitation wavelength (λEx) of 330 nm and detection wavelengths (λEm) of 615 and 665 nm. Activity was determined by the ratio of the fluorescence at 665 nm to that at 615 nm. For each compound, enzyme activity as measured at various concentrations of compound, Negative control reactions were performed in the absence of inhibitor in two replicates and eight no enzyme controls were used to determine baseline fluorescence levels
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2cnccn12
- Properties:
- ChEMBL ID: CHEMBL6028907
- Molecular weight: 474.92
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.73
- LogP: 5.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## 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 IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 1242840

## Query Molecule B
- Canonical SMILES: CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cccc(OC)c3F)cc2)c2cnccn12
- Properties:
- ChEMBL ID: CHEMBL5848820
- Molecular weight: 497.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.83
- LogP: 4.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium intracellulare ATCC 23068 by alamar blue assay
- Assay organism: Mycobacterium intracellulare
- Target name: Mycobacterium intracellulare
- Target type: ORGANISM
- Target organism: Mycobacterium intracellulare

## Reference Molecule A
- Canonical SMILES: Fc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1Br
- Properties:
- ChEMBL ID: CHEMBL2376558
- Molecule type: Small molecule
- Molecular weight: 419.3
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 31.58
- LogP: 6.73
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1cccc(Cl)c1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2376556
- Molecule type: Small molecule
- Molecular weight: 391.3
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 31.58
- LogP: 7.14
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCCN(CCCCCCOc2ccc3ccccc3c2)C1
- Properties:
- ChEMBL ID: CHEMBL4128774
- Molecule type: Small molecule
- Molecular weight: 325.5
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 55.9; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: CC1CCCN(CCCCCCOc2cccc3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL4127134
- Molecule type: Small molecule
- Molecular weight: 325.5
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound at pH 7.4
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=c1nc2n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N2
- Properties:
- ChEMBL ID: CHEMBL3250419
- Molecule type: Small molecule
- Molecular weight: 243.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.61
- LogP: -1.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.55

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Nc1nc2[n+](cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3250414
- Molecule type: Small molecule
- Molecular weight: 278.67
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 104.51
- LogP: -4.86
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Kynurenine 3-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL139909
- Molecule type: Small molecule
- Molecular weight: 262.09
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.39
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 95; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL134915
- Molecule type: Small molecule
- Molecular weight: 421.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.66
- LogP: 3.54
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of glucose-induced insulin secretion in rat pancreatic islets assessed as residual insulin release
- Assay organism: Rattus norvegicus
- Assay cell type: Pancreatic islet
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=S1(=O)N=C(NC2CCC2)Nc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL318931
- Molecule type: Small molecule
- Molecular weight: 285.76
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.56
- LogP: 1.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CC(C)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1
- Properties:
- ChEMBL ID: CHEMBL571345
- Molecule type: Small molecule
- Molecular weight: 273.75
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.56
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against MDCK cells expressing carbonic anhydrase 9 assessed as reduction in cell viability at 50 nM pretreated for 1 hr followed by 4 Gy irradiation under anoxic condition by Alamar blue assay
- Assay organism: Canis lupus familiaris
- Assay cell type: MDCK
- Target name: MDCK
- Target type: CELL-LINE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NS(N)(=O)=O)on2)cc1
- Properties:
- ChEMBL ID: CHEMBL4099032
- Molecule type: Small molecule
- Molecular weight: 542.64
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 170.17
- LogP: 2.98
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

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

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

## Query Molecule B
- Canonical SMILES: CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
- Properties:
- ChEMBL ID: CHEMBL3989870
- Preferred name: BERZOSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 463.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1