jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as microbial growth inhibition at 1 mg/ml incubated overnight at 37 degC
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(O)c3oc4ccccc4c4ccc(c1=O)c2c34
- Properties:
- ChEMBL ID: CHEMBL3589047
- Molecule type: Small molecule
- Molecular weight: 316.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.4
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COC1OC(=O)c2ccc(-c3ccccc3)c3c(O)c(O)cc1c23
- Properties:
- ChEMBL ID: CHEMBL3588862
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader 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)N1CC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
- Properties:
- ChEMBL ID: CHEMBL4861899
- Molecule type: Unknown
- Molecular weight: 525.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.87
- LogP: 5.21
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 141; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4873622
- Molecule type: Unknown
- Molecular weight: 447.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.64
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2cccc3c2C1Cc1ccc(NS(C)(=O)=O)cc1-3
- Properties:
- ChEMBL ID: CHEMBL4647589
- Molecule type: Unknown
- Molecular weight: 328.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CCCN1CCc2cccc3c2C1Cc1ccc(N)cc1-3
- Properties:
- ChEMBL ID: CHEMBL4649646
- Molecule type: Unknown
- Molecular weight: 278.4
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.26
- LogP: 3.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LSD1 (unknown origin) using ARTK(me)QTARK[FAM]STGGKAPRKQLAK as substrate at 0.05 to 1000 uM after 70 mins by microfluidic assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1csc(Nc2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL1594810
- Molecule type: Small molecule
- Molecular weight: 252.73
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.85

## 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: CC(=O)c1csc(Nc2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3134310
- Molecule type: Small molecule
- Molecular weight: 252.73
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity against okadaic acid-induced ROS generation in human SH-SY5Y cells assessed as reduction in DCF fluorescence intensity at 1 to 10 uM pretreated for 24 hrs followed by okadaic acid addition for 24 hrs by DCFH-DA dye based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## 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: Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccccc4C(F)(F)F)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL5276202
- Molecular weight: 446.9
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.36
- LogP: 6.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu,Tyr) as substrate measured after 1 hr by ADP-Glo kinase assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCCC1)c1cc(Oc2ccc(/C=C/c3ccccn3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4294041
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 5.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(/C=C/c3ccncc3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4283873
- Molecule type: Small molecule
- Molecular weight: 331.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 3.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of yeast Ero1p by fluorescence assay
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1668291
- Molecule type: Small molecule
- Molecular weight: 410.78
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.13
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL1668289
- Molecule type: Small molecule
- Molecular weight: 510.14
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytoprotection in diethyl maleate-treated human Friedreich's ataxia lymphocytes incubated for 17 hrs before diethyl maleate challenge by trypan blue dye exclusion method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(N(C)C)nc(CCCCCCCCCCO)c1O
- Properties:
- ChEMBL ID: CHEMBL2172360
- Molecule type: Small molecule
- Molecular weight: 308.47
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.59
- LogP: 3.82
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.61

## 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 EC50; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Cc1nc(N(C)C)nc(CCCCCCCCCCO)c1O
- Properties:
- ChEMBL ID: CHEMBL2172356
- Molecule type: Small molecule
- Molecular weight: 309.45
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.48
- LogP: 3.21
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human AchE by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(NCCCCCCCc2c3c(nc4ccccc24)CCCC3)c(NCCCCCCCc2c3c(nc4ccccc24)CCCC3)c1=O
- Properties:
- ChEMBL ID: CHEMBL5219098
- Molecular weight: 670.94
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.98
- LogP: 9.35
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: O=c1c(NCCCCc2c3c(nc4cc(Cl)ccc24)CCCC3)c(NCCCCc2c3c(nc4ccc(Cl)cc24)CCCC3)c1=O
- Properties:
- ChEMBL ID: CHEMBL5220250
- Molecular weight: 655.67
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.98
- LogP: 8.31
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in BLM helicase unwinding activity at 50 uM using 5'-biotin labeled forked-DNA as substrate after 1 hr by PAGE analysis
- Assay organism: Homo sapiens
- Target name: RecQ-like DNA helicase BLM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4075790
- Molecule type: Small molecule
- Molecular weight: 462.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.16
- LogP: 5.75
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.41

## 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(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
- Properties:
- ChEMBL ID: CHEMBL2426168
- Molecule type: Small molecule
- Molecular weight: 383.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.8
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Leishmanicidal activity against axenic amastigote stage of Leishmania infantum MCAN/ES/89/IPZ229/1/89 assessed as reduction of proliferation of amastigotes incubated for 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc2c(c1)[n+]1nc(C)c(C)cc1c1cccn21
- Properties:
- ChEMBL ID: CHEMBL5203633
- Molecular weight: 461.59
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 78.6
- LogP: 4.67
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3820; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc2c3cccn3c3ccc(C(F)(F)F)cc3[n+]2nc1C
- Properties:
- ChEMBL ID: CHEMBL5199014
- Molecular weight: 515.56
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 78.6
- LogP: 5.38
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JNK in human THP1-Blue cells assessed as reduction in LPS-induced NFkappaB/AP1 activation at <40 uM preincubated for 30 mins followed by LPS-stimulation and measured after 24 hrs by quanti-blue staining based alkaline phosphatase reporter gene assay
- Assay organism: Homo sapiens
- Target name: c-Jun N-terminal kinase, JNK
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCO/N=C1\c2ccccc2-c2nc3ccccc3nc21
- Properties:
- ChEMBL ID: CHEMBL4439591
- Molecule type: Unknown
- Molecular weight: 287.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.37
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.33

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(CO/N=C2\c3ccccc3-c3nc4ccccc4nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4448282
- Molecule type: Unknown
- Molecular weight: 337.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.37
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC2CO2)c1=O
- Properties:
- ChEMBL ID: CHEMBL212867
- Molecule type: Small molecule
- Molecular weight: 645.92
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 153.61
- LogP: 2.93
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c1=O
- Properties:
- ChEMBL ID: CHEMBL264069
- Molecule type: Small molecule
- Molecular weight: 762.98
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 244.78
- LogP: 1.57
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human MDA-MB-231 cells measured at 24 hrs after drug wash-out
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)/C=C/C(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL5632990
- Molecular weight: 817.93
- Heavy atoms: 59
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 215.22
- LogP: 3.45
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay in presence of 0.05 % bovine serum albumin
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1773261
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.29
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 14.79; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: Cc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1688465
- Molecule type: Small molecule
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.09