jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293T cells assessed as reduction in cell viability
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1nnc(C)[nH]1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4784749
- Molecule type: Unknown
- Molecular weight: 664.67
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 195.02
- LogP: 1.73
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.03; units nM; pChEMBL 10.48

## Query Molecule B
- Canonical SMILES: CNc1nc([C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cs1
- Properties:
- ChEMBL ID: CHEMBL4795022
- Molecule type: Unknown
- Molecular weight: 695.75
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 178.37
- LogP: 2.8
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 10.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to G-quadruplex DNA VEGF (unknown origin) by fluorescence spectroscopic analysis
- Assay organism: Not specified
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(/C=C/c3[se]c4ccccc4[n+]3C)ccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5433462
- Molecular weight: 543.31
- Heavy atoms: 28
- TPSA: 8.81
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7600; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: C[n+]1c(/C=C/c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)[se]c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5428440
- Molecular weight: 605.38
- Heavy atoms: 33
- TPSA: 8.81
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of GAL4-fused human PPARdelta LBD expressed in human HepG2 cells up to 2 uM after 20 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)(c1ccc(OCc2nc(-c3c(Cl)cccc3Cl)oc2C)cc1)c1ccc(OC(C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4084839
- Molecule type: Small molecule
- Molecular weight: 568.5
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 8.49
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.2

## 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: CCC(CC)(c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)c1ccc(OC(C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4074565
- Molecule type: Small molecule
- Molecular weight: 499.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 7.19
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Formation of cAMP on Dopamine receptor D1 in vitro in carp retina
- Assay organism: Cyprinus carpio
- Assay tissue: Retina
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O
- Properties:
- ChEMBL ID: CHEMBL86931
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 2.41
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.95; units nM; pChEMBL 8.71
- type EC50; relation =; value 2.1; units nM; pChEMBL 8.68
- type EC50; relation =; value 2.1; units nM; pChEMBL 8.68
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
- Properties:
- ChEMBL ID: CHEMBL286080
- Preferred name: SKF-38393
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 2.38
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of K+ loss from rabbit blood cells treated with [Ca2+] ionophore A-23187.
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1203016
- Molecule type: Small molecule
- Molecular weight: 386.02
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.56

## 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 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C(OCCN1CCCCCC1)C1c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL325443
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability incubated for 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: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL592445
- Preferred name: GEDATOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 615.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.29
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14760; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: NC(=O)C1CCCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL5091543
- Molecule type: Unknown
- Molecular weight: 615.7
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 168.14
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MCP1-induced PKB/Akt phosphorylation in THP1 cells
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL98350
- Preferred name: LY-294002
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1650; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
- Properties:
- ChEMBL ID: CHEMBL379156
- Molecule type: Small molecule
- Molecular weight: 305.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.54
- LogP: 3.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase BRSK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % residual kinase activity; relation =; value 102; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4638841
- Molecule type: Unknown
- Molecular weight: 478.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 184.42
- LogP: -0.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4666.7; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](n3cc(Cn4c(=O)oc5ccc(S(N)(=O)=O)cc54)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4634647
- Molecule type: Unknown
- Molecular weight: 519.5
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 210.33
- LogP: -1.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]-9-cis RA binding to Retinoid X receptor RXR gamma
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/c2ccccc2/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL157333
- Molecule type: Small molecule
- Molecular weight: 336.48
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.27
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/c2occc2/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL347411
- Molecule type: Small molecule
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.44
- LogP: 5.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human M14 cells assessed as effect on cell growth at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: M14
- Target name: M14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4642792
- Molecule type: Unknown
- Molecular weight: 377.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cncs1
- Properties:
- ChEMBL ID: CHEMBL4648535
- Molecule type: Unknown
- Molecular weight: 370.26
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase p66 K103N/Y1881C double mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4070872
- Molecule type: Small molecule
- Molecular weight: 526.02
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14280; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4088293
- Molecule type: Small molecule
- Molecular weight: 511.99
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 3.11
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Activity Assay: In some embodiments, the subject compounds inhibit a P14-kinase, as determined by a kinase activity assay, e.g., by an assay that determines the level of incorporation of radiolabeled phosphate from [γ-32P]-ATP into a substrate molecule after treatment with a subject compound, relative to a control, by measuring the beta-particle emission rate using a scintillation counter or phosphorimaging. In certain embodiments, the subject compounds have an IC50 value for PI4K-IIIβ of less than about 1 μM, less than about 0.2 μM, less than about 0.1 μM, less than about 10 nM, less than about 1 nM, or even less, such as described in Tables 2-3. In certain embodiments, the subject compounds have an IC50 value for PI4K-IIIα of less than about 50 μM, less than about 10 μM, less than about 1 μM, less than about 0.1 μM, less than about 10 nM, less than about 1 nM, or even less, such as described in Tables 2-3. In certain further embodiments, the subject compounds have an IC50 value for PI4K-IIIβ of 50 μM or less, [etc., etc.], 10 nM or less, 6 nM or less, or even less, such as described in Tables 2-3. In certain further embodiments, the subject compounds have an IC50 value for the PI3-kinase p110α-p85 complex of between about 8 and about 10 nM, between about 8 μM and about 10 μM, or even more.
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2sc(NC(=O)CC3CCOCC3)nc2C)cc1S(=O)(=O)NC1CCCC(O)C1
- Properties:
- ChEMBL ID: CHEMBL6035982
- Molecular weight: 524.67
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 139.74
- LogP: 2.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26; comment 1075145

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2sc(NC(=O)CC3CCOCC3)nc2C)cc1S(=O)(=O)Nc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL6059038
- Molecular weight: 518.62
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 139.74
- LogP: 3.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Oxysterols receptor LXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1cccc(N2CCN(C[C@H]3CC[C@@]4(CC3)CC4(F)F)[C@@H](c3ccccc3)C2)c1
- Properties:
- ChEMBL ID: CHEMBL5827311
- Molecular weight: 474.62
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14; units nM; pChEMBL 7.85; comment 584266

## Query Molecule B
- Canonical SMILES: CC(C)c1ccnc(N2CCN(c3cccc(S(C)(=O)=O)c3)C[C@H]2C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL6002722
- Molecular weight: 402.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.4
- LogP: 3.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.28