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: Cellular target engagement assay with: MAPK9
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4C)ccn3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4082278
- Molecule type: Small molecule
- Molecular weight: 484.59
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.8
- LogP: 5.62
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 531.7; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1950289
- Preferred name: TANZISERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 448.45
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.12
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.83
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: von Hippel-Lindau disease tumor suppressor/Elongin-B/Elongin-C/Bromodomain-containing protein 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5176485
- Molecular weight: 1036.69
- Heavy atoms: 73
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 200.76
- LogP: 7.33
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1293; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4226376
- Molecule type: Small molecule
- Molecular weight: 1080.75
- Heavy atoms: 76
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 209.99
- LogP: 7.34
- Rotatable bonds: 24
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus BAA 1762 infected in Swiss Webster mouse assessed as increase in survival rate at 100 mg/kg, sc administered 1 and 25 hrs post infection measured twice a day for 5 days relative to vehicle-treated control
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCc2ccc(-c3ccccc3)cc2)=C1O
- Properties:
- ChEMBL ID: CHEMBL4459185
- Molecule type: Unknown
- Molecular weight: 446.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.37
- LogP: 7
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## 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: C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
- Properties:
- ChEMBL ID: CHEMBL399043
- Preferred name: THIOLACTOMYCIN
- Molecule type: Small molecule
- Molecular weight: 210.3
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
- Target name: Thromboxane A2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc4oc5ccccc5c4c3)[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL82896
- Molecule type: Small molecule
- Molecular weight: 495.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.61
- LogP: 6.12
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.28

## 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 IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4cc(O)ccc34)[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL119810
- Molecule type: Small molecule
- Molecular weight: 441.59
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: 5.59
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Human O-GlcNAcase enzyme inhibition assay: 5 μl of the appropriate concentration of a solution of inhibitor in McIlvaine's Buffer (pH 6.5) in 2% DMSO (for a dose response curve calculation) is added into each well of a 384-well plate (Greiner, 781900). Then, 20 nM of His-Tagged hOGA and 10 μM of FL-GlcNAc (Fluorescein mono-beta-D-(2-deoxy-2-N-acetyl) glucopyranoside; Marker Gene Technologies Inc, M1485) were added to the 384-well plate for a final volume of 20 μl. After incubation for 60 min at room temperature, the reaction was terminated by the addition of 10 μL of stop buffer (200 mM glycine, pH 10.75). The level of fluorescence (λexc 485 nm; (λemm 520 nm) was read on a PHERAstar machine. The amount of fluorescence measured was plotted against the concentration of inhibitor to produce a sigmoidal dose response curve to calculate an IC50. All individual data was corrected by subtraction of the background (Thiamet 3 uM=100% inhibition) whilst 0.5% DMSO was considered as the control value (no inhibition).
- Assay organism: Homo sapiens
- Target name: Protein O-GlcNAcase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5912139
- Molecular weight: 369.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.82
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125; units nM; pChEMBL 6.9; comment 814271

## Query Molecule B
- Canonical SMILES: CC(c1ccc2c(c1)OCO2)N1CCN(c2ncc3ccccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5944814
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.72
- LogP: 3.24
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1COCCN1C3
- Properties:
- ChEMBL ID: CHEMBL1813843
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1C[C@H](O)CCN1C3
- Properties:
- ChEMBL ID: CHEMBL2164800
- Molecule type: Small molecule
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 3.9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 integrase strand transfer activity
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cnc2ccc(Cc3ccccc3)cc2c1O
- Properties:
- ChEMBL ID: CHEMBL382680
- Molecule type: Small molecule
- Molecular weight: 279.3
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.42
- LogP: 3.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=C(O)c1c[nH]c2ccc(Cc3cccc(Cl)c3F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL270717
- Molecule type: Small molecule
- Molecular weight: 331.73
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 70.16
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CCR10 expressed in mouse BA/F3 cells assessed as inhibition of human CCL27-dependent chemotaxis
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: C-C chemokine receptor type 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCN(C(=O)C(CCn2ccnc2Cl)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3964547
- Molecule type: Small molecule
- Molecular weight: 508.86
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.32
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc3[nH]ccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3971886
- Molecule type: Small molecule
- Molecular weight: 453.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 110.99
- LogP: 2.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AbsAC40
- Label type: binary
- Binary semantics: activity
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ncc(C#CC(C)(C)O)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL2362843
- Molecule type: Small molecule
- Molecular weight: 538.6
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.69
- LogP: 2.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## 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 AbsAC40; relation >; value 15; units uM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(C)c3c(c2c1)OC(C(C)(Cl)Br)C3
- Properties:
- ChEMBL ID: CHEMBL1534040
- Molecule type: Small molecule
- Molecular weight: 340.65
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.12
- LogP: 4.51
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=C(Cl)C(=O)c2cc(OC)c(OC)c(OC)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL4251451
- Molecule type: Small molecule
- Molecular weight: 310.73
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15370; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Nc1cc2[nH]c(-c3cncn3C)cc2cn1
- Properties:
- ChEMBL ID: CHEMBL3109964
- Molecule type: Small molecule
- Molecular weight: 319.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.76
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: CN(C)C1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3109971
- Molecule type: Small molecule
- Molecular weight: 478
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.08
- LogP: 4.53
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13710; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc(F)c(F)c2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL4211169
- Molecule type: Small molecule
- Molecular weight: 494.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.54
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as thermal stabilization of secondary structure of protein by circular dichroism method
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL4208002
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.87
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## 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: C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
- Properties:
- ChEMBL ID: CHEMBL4206033
- Preferred name: BAY1436032
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 489.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.38
- LogP: 7.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cervical carcinoma cell line (HeLa) growth
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)C(NC(=O)n1nnc2ccccc21)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL179874
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.91
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33300; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: O=C(NC1CCCCC1)C(NC(=O)n1nnc2ccccc21)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL177805
- Molecule type: Small molecule
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.91
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs by alamar blue assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: C1=Cc2c(nc3ccccc3c2NCCCCCCCNc2c3c(nc4ccccc24)CCC=C3)CC1
- Properties:
- ChEMBL ID: CHEMBL4066464
- Molecule type: Small molecule
- Molecular weight: 488.68
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 8.18
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: C1=Cc2c(nc3ccccc3c2NCCCCCCCCCNc2c3c(nc4ccccc24)CCC=C3)CC1
- Properties:
- ChEMBL ID: CHEMBL4084963
- Molecule type: Small molecule
- Molecular weight: 516.73
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 8.96
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.6