jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human RKO cells assessed as reduction in cell viability at 40 uM measured after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: RKO
- Target name: RKO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H](c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](COC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(/C=C/c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL4862135
- Molecule type: Unknown
- Molecular weight: 912.89
- Heavy atoms: 65
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 20
- TPSA: 318.1
- LogP: -0.74
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.07

## 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: CC1=C[C@@H](c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(/C=C/c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL4848223
- Molecule type: Unknown
- Molecular weight: 912.89
- Heavy atoms: 65
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 20
- TPSA: 318.1
- LogP: -0.73
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL243664
- Preferred name: ACACETIN
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 121; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: NNCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1089
- Preferred name: PHENELZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 136.2
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 0.69
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ZAK (unknown origin) Lys1 labeling site by KiNativ Profiling analysis
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 20
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5705832
- Molecular weight: 563.62
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.49
- LogP: 6.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 396; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]ncc45)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5705819
- Molecular weight: 539.56
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.27
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-453 cells measured after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-453
- Target name: MDA-MB-453
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)C#Cc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5203569
- Molecular weight: 215.66
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 0.94
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## 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: NS(=O)(=O)C#Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1241268
- Molecule type: Small molecule
- Molecular weight: 181.22
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 0.28
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL332122
- Preferred name: PIPERIC ACID
- Molecule type: Small molecule
- Molecular weight: 218.21
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 2.07
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.62

## 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: COc1cccc2c(-c3ccc(O)c4c3CC(C)(C)NC4)ccc(O)c12
- Properties:
- ChEMBL ID: CHEMBL1278081
- Molecule type: Small molecule
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.72
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition against acetylcholinesterase in rat striata.
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
- Properties:
- ChEMBL ID: CHEMBL53715
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.38
- LogP: 4.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21100; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CNc1c2c(nc3ccccc13)CCCC2O
- Properties:
- ChEMBL ID: CHEMBL50264
- Molecule type: Small molecule
- Molecular weight: 228.29
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CD73 in human MDA-MB-231 cells incubated for 30 mins by anti-CD73 antibody and alexa flour 633 staining based confocal microscopy analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: 5'-nucleotidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4761798
- Molecule type: Unknown
- Molecular weight: 1047.86
- Heavy atoms: 73
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 19
- TPSA: 362.03
- LogP: 2.57
- Rotatable bonds: 20
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.03

## 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: O=C(NCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4795486
- Molecule type: Unknown
- Molecular weight: 1015.86
- Heavy atoms: 71
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 17
- TPSA: 343.57
- LogP: 4.09
- Rotatable bonds: 18
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CC/C(=C\c1ccc[n+](Cc3ccc(Br)cc3)c1)C2=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5591468
- Molecular weight: 515.25
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.18
- LogP: 2.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 883; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CCC(=O)N(CC(=O)Nc1ccccc1C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5590577
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in rat liver microsomes assessed as DPH-123554 metabolite level at 100 uM after 1 hr in presence of NADPH
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
- Properties:
- ChEMBL ID: CHEMBL482950
- Preferred name: PEXACERFONT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.77

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(O)nc(C)nc23)c(C)n1
- Properties:
- ChEMBL ID: CHEMBL3542242
- Molecule type: Small molecule
- Molecular weight: 285.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.43
- LogP: 1.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4296739
- Molecule type: Small molecule
- Molecular weight: 489.44
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 76.82
- LogP: 3.56
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 162; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(C[C@@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
- Properties:
- ChEMBL ID: CHEMBL4296737
- Molecule type: Small molecule
- Molecular weight: 515.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.82
- LogP: 4.36
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as inhibition of R-PIA-induced ERK1/2 phosphorylation
- Assay organism: Homo sapiens
- Assay cell type: CHOk1
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCN(C(=O)OC(C)(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL594119
- Molecule type: Small molecule
- Molecular weight: 326.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.86
- LogP: 2.8
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 831.76; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL607427
- Molecule type: Small molecule
- Molecular weight: 473.6
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.96
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PHGDH in human MDA-MB-468 cells assessed as decrease in serine flux
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: D-3-phosphoglycerate dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL2135970
- Molecule type: Small molecule
- Molecular weight: 395.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.29
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.78

## 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 17500; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4099051
- Molecule type: Small molecule
- Molecular weight: 408.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 31.4
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AlphaScreen Assay : Assay A1 PI3Kδ: The kinase reaction was conducted in 384-well REMP plate from Thermo Fisher Scientific in a final volume of 40 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3K assays were carried out at room temperature in 50 mM HEPES, pH 7.4, 5 mM MgCl2, 50 mM NaCl, 5 mM DTT and CHAPS 0.04%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 20 μM ATP, 1.2 nM PI3Kδ were incubated for 20 min. 10 μL of reaction mixture was then transferred to 5 μL 50 nM biotinylated I(1,3,4,5)P4 in quench buffer: 50 mM HEPES pH 7.4, 150 mM NaCl, 10 mM EDTA, 5 mM DTT, 0.1% Tween-20, followed with the addition of 10 μL AlphaScreen donor and acceptor beads suspended in quench buffer containing 25 nM PI(3,4,5)P3 detector protein. The final concentration of both donor and acceptor beads is 20 mg/ml. After plate sealing, the plate was incubated in a dark location at room temperature for 2 hours. The activity of the product was determined on Fusion-alpha microplate reader (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent control activity versus the log of the inhibitor concentration using the GraphPad Prism 3 software.
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1csc2nc(C(C)Nc3ncnc4[nH]cnc34)c(-c3ccccn3)c(=O)n12
- Properties:
- ChEMBL ID: CHEMBL6014786
- Molecular weight: 404.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.75
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75; units nM; pChEMBL 7.12; comment 1188464

## Query Molecule B
- Canonical SMILES: CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(C)n2c(=O)c1-c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL5901894
- Molecular weight: 429.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.86
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse 4T1 cells assessed as decrease in cell viability after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 990; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2\CN(C(=S)SCc3cn(Cc4ccccc4F)nn3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4542345
- Molecule type: Unknown
- Molecular weight: 600.74
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 69.48
- LogP: 6.05
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.3