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: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.06.0250), 10 mM sodium citrate (Merck, #1.06.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
- Assay organism: Homo sapiens
- Target name: Acetyl-CoA carboxylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)COc1ccc(Oc2ccc(OC(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3644846
- Molecule type: Small molecule
- Molecular weight: 343.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.78

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11; comment 213371

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1630715
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.12
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production preincubated for 3 hrs followed by LPS-stimulation and measured after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccncc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4533352
- Molecule type: Unknown
- Molecular weight: 523.63
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 108.86
- LogP: 4.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: C=C1[C@@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4585782
- Molecule type: Unknown
- Molecular weight: 600.71
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.2
- LogP: 5.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDM4A in human KYSE-150 cells assessed as increase in H3K9me3 level
- Assay organism: Homo sapiens
- Assay cell type: KYSE-150 cell line
- Target name: Lysine-specific demethylase 4A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL5169996
- Molecular weight: 329.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.17
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5178246
- Molecular weight: 387.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.47
- LogP: 3.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human OVCAR5 cells at 10'-5 M incubated for 48 hrs by sulforhodamine B assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-5
- Target name: OVCAR-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc2nc(Cl)c(Cn3nnc(Cc4ccccc4)n3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4069504
- Molecule type: Small molecule
- Molecular weight: 353.79
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.49
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(Cl)c(Cn3nnc(CSc4ccccc4)n3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4100104
- Molecule type: Small molecule
- Molecular weight: 381.89
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.49
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoal activity against Giardia lamblia IMSS:1090:1
- Assay organism: Giardia intestinalis
- Target name: Giardia intestinalis
- Target type: ORGANISM
- Target organism: Giardia intestinalis

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3739801
- Molecule type: Small molecule
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.45
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 98500; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCO
- Properties:
- ChEMBL ID: CHEMBL137
- Preferred name: METRONIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b infected in human HuH7 cells after 3 days by renilla luciferase reporter assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C1Cc2cc(-c3ccsc3)ccc2C(=O)N1O
- Properties:
- ChEMBL ID: CHEMBL1928109
- Molecule type: Small molecule
- Molecular weight: 259.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 2.33
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3934661
- Molecule type: Small molecule
- Molecular weight: 343.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.64
- LogP: 0.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.66

## 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 Kd; relation =; value 236; units nM; pChEMBL 6.63; comment Interpretation: Specific Binding

## Query Molecule B
- Canonical SMILES: Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL187810
- Molecule type: Small molecule
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.64
- LogP: 1.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1091763
- Molecule type: Small molecule
- Molecular weight: 473.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.71
- LogP: 2.43
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1780; units nM; pChEMBL 5.75
- type Ki; relation =; value 1778.28; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1089300
- Molecule type: Small molecule
- Molecular weight: 583.8
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.94
- LogP: 5.55
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli DH5alpha
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOc1cccc(C(=O)/C=C(\O)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL2063258
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 4.92
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## 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: CCCCCCCCOc1ccc(C(=O)/C=C(\O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2063259
- Molecule type: Small molecule
- Molecular weight: 320.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 4.14
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat liver alpha 2,3-sialyltransferase
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)NCCNC(=O)C(C)(C)C(=O)N1CC(=O)CC1=O
- Properties:
- ChEMBL ID: CHEMBL2147278
- Molecule type: Small molecule
- Molecular weight: 465.64
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 112.65
- LogP: 3.27
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14200; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)NCCNC(=O)C(C)(C)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL2147277
- Molecule type: Small molecule
- Molecular weight: 441.61
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 124.6
- LogP: 3.15
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells assessed as NF-kappaB activation at 10 to 25 uM measured after 24 hrs by SEAP-based colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-Blue hTLR8
- Target name: Toll-like receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc(NCc3cccs3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4877485
- Molecule type: Unknown
- Molecular weight: 349.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.81
- LogP: 5.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.71

## 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: FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1610430
- Molecule type: Small molecule
- Molecular weight: 319.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.95
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced Ca2+ flux by FLIPR assay
- Assay organism: Rattus norvegicus
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL2338351
- Molecule type: Small molecule
- Molecular weight: 446.64
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.82
- LogP: 3.93
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.85; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2338352
- Molecule type: Small molecule
- Molecular weight: 488.66
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 57.7
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AIM2 in mouse J774A.1 cells assessed as inhibition of LPS and flagellin-induced IL-1beta production incubated with LPS for 1 hr followed by flagellin addition and further incubated for 6 hrs ELISA
- Assay organism: Mus musculus
- Target name: Interferon-inducible protein AIM2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC)C(=O)C=C)cc1
- Properties:
- ChEMBL ID: CHEMBL4455922
- Molecule type: Unknown
- Molecular weight: 446.96
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.02
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4559751
- Molecule type: Unknown
- Molecular weight: 545.13
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 4.92
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)C3CCNCC3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL1081167
- Molecule type: Small molecule
- Molecular weight: 385.47
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 108.29
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL3991929
- Preferred name: Cerdulatinib Hydrochloride
- Molecule type: Small molecule
- Molecular weight: 482.01
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.55
- LogP: 1.79
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.82