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: Inhibitory activity towards human calpain I
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(C(=O)N[C@H](C=O)CC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3
- Properties:
- ChEMBL ID: CHEMBL115572
- Molecule type: Small molecule
- Molecular weight: 410.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.01
- LogP: 1.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(N3CCOCC3)ccc2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL117006
- Molecule type: Small molecule
- Molecular weight: 457.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.02
- LogP: 0.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Syk by cellular assay
- Target name: Lysine--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL459850
- Molecule type: Small molecule
- Molecular weight: 456.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.45
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL509032
- Preferred name: TAE-684
- Molecule type: Small molecule
- Molecular weight: 614.22
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 102.93
- LogP: 5.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1oc2c[n+]([O-])ccc2c1Nc1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4277466
- Molecule type: Small molecule
- Molecular weight: 293.68
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.13
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cl.Nc1sc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4278716
- Molecule type: Small molecule
- Molecular weight: 379.23
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 38.05
- LogP: 6.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(C3CCN(C(=O)COCCOCCOCCNC(=O)C[C@H](NC(=O)[C@@H]4C[C@@H](S(=O)(=O)F)CN4C(=O)[C@@H](c4cc(C)no4)C(C)C)c4ccc(-c5scnc5C)cc4)CC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5624735
- Molecular weight: 1202.44
- Heavy atoms: 84
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 257.85
- LogP: 6.1
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.04

## 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 EC50; relation =; value 17200; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL4466284
- Molecule type: Unknown
- Molecular weight: 1173.61
- Heavy atoms: 80
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 203.11
- LogP: 10.34
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Serine/threonine-protein kinase PAK 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(C2=Nc3cc(NC(=O)C(N)C4CCCCC4)cc4c3C2=CNNC4=O)cn1
- Properties:
- ChEMBL ID: CHEMBL3545137
- Preferred name: PF-00477736
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 126.43
- LogP: 1.99
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 19; units nM; pChEMBL 7.72; comment Uncertain

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL574737
- Preferred name: UCN-01
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.68
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Mycobacterium smegmatis incubated for 4 days by broth microdilution method
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1OC)OC/C(=C\c1ccc(O)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL3594092
- Molecule type: Small molecule
- Molecular weight: 328.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1OC)OC[C@@H](Cc1ccc(O)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL3594084
- Molecule type: Small molecule
- Molecular weight: 330.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX form human adenosine A1 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL251975
- Molecule type: Small molecule
- Molecular weight: 367.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.32
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL270761
- Molecule type: Small molecule
- Molecular weight: 412.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.07
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as Cu2+-compound complex formation by measuring bathochromic shift at 30 to 60 uM by UV-visible spectrophotometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc3c(c(NCCN4CCOCC4)c2c1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL5199187
- Molecular weight: 325.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.94

## 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: COc1cc2nc3c(c(N4CCOCC4)c2cc1OC)CCCC3
- Properties:
- ChEMBL ID: CHEMBL5172647
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C)c3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4092347
- Molecule type: Small molecule
- Molecular weight: 550.04
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.31
- LogP: 6.21
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.05; units nM; pChEMBL 8.98

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)ncc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4070521
- Molecule type: Small molecule
- Molecular weight: 534.57
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.34
- LogP: 5.04
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 9.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus infected in African green monkey OR6 cells after 72 hrs by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Assay cell type: OR6
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL305686
- Preferred name: CORDYCEPIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 251.25
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.95
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1259059
- Preferred name: SOFOSBUVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.46
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.18
- LogP: 1.66
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
- Target name: Casein kinase I isoform gamma-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL178737
- Molecule type: Small molecule
- Molecular weight: 496.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.18
- LogP: 2.12
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## 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 Ki; relation >; value 7943.28; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cc2nnc(SCc3cn4ccccc4n3)n2c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1980704
- Molecule type: Small molecule
- Molecular weight: 345.43
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.49
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CDK9 expressed in baculovirus insect Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
- Properties:
- ChEMBL ID: CHEMBL5183366
- Molecular weight: 272.29
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.81
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 406.8; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: CSc1ncc2cc3cnccc3c(N)c2n1
- Properties:
- ChEMBL ID: CHEMBL5188318
- Molecular weight: 242.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.69
- LogP: 2.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
- Target name: Mucosa-associated lymphoid tissue lymphoma translocation protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
- Properties:
- ChEMBL ID: CHEMBL6012561
- Molecular weight: 516.62
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 157.48
- LogP: 1.12
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 36; units nM; pChEMBL 7.44; comment 931849

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
- Properties:
- ChEMBL ID: CHEMBL5898872
- Molecular weight: 515.59
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 181.27
- LogP: 0.59
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for inhibition of human trypsin
- Target name: Trypsin
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N
- Properties:
- ChEMBL ID: CHEMBL126707
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.12
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## 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 Ki; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL96433
- Molecule type: Small molecule
- Molecular weight: 327.39
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 85.89
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against liver stage of Plasmodium berghei sporozoites expressing firefly luciferase infected in human Huh7 cells assessed as inhibition of parasite development treated 1 hr prior to infection followed by compound replenisment at 24 hrs post-infection measured 48 hrs after infection by bioluminescence analysis
- Assay organism: Plasmodium berghei
- Assay tissue: Liver
- Assay cell type: Huh-7
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)/C=C/c2ccccc2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL3220020
- Molecule type: Small molecule
- Molecular weight: 389.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 4.65
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2010; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)/C=C/c2ccc(Br)cc2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL3220026
- Molecule type: Small molecule
- Molecular weight: 468.4
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 5.42
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.86