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: Activation of EPAC1 in HUVEC assessed as reduction in IL-6-promoted signaling by measuring ICAM1 protein expression at 100 uM pre-incubated for 30 mins before IL6 and sIL6Ralpha stimulation for 5 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Rap guanine nucleotide exchange factor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4464465
- Molecule type: Unknown
- Molecular weight: 374.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.49
- LogP: 2.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## 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: Cc1cc(Nc2ncccc2C(F)(F)F)cc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4459738
- Molecule type: Unknown
- Molecular weight: 515.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.39
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c mouse assessed as death at 100 mg/kg, po once daily for 5 consecutive days starting from day 10 post infection
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4129006
- Molecule type: Small molecule
- Molecular weight: 342.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## 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: COc1ccc(C(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4127450
- Molecule type: Small molecule
- Molecular weight: 358.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full-length human TTK using MBP as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay relative to control
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(C)c(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCC4)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4870223
- Molecule type: Unknown
- Molecular weight: 573.74
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.62
- LogP: 4.39
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4853433
- Molecule type: Unknown
- Molecular weight: 559.72
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.62
- LogP: 4.18
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 1 hr by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Hematopoietic prostaglandin D synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL4758395
- Molecule type: Unknown
- Molecular weight: 1048.16
- Heavy atoms: 76
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 240.91
- LogP: 3.74
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.07

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

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

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1
- Properties:
- ChEMBL ID: CHEMBL4238186
- Molecule type: Small molecule
- Molecular weight: 487.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.89
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stabilization of NRAS 5'-UTR G-quadruplex RNA in human A549 cells assessed as repression of NRAS translation by measuring NRAS protein level up to 2 uM after 6 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCN4CCCC4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212797
- Molecule type: Small molecule
- Molecular weight: 479.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 41.3
- LogP: 7.53
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.19

## 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: CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCN4CCN(C)CC4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212235
- Molecule type: Small molecule
- Molecular weight: 508.69
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 44.54
- LogP: 6.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cytochrome P450 1A2
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cn(-c2ccc(OCCN3CCOCC3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL113018
- Molecule type: Small molecule
- Molecular weight: 273.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.52
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1480; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: CN(C)CCOc1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL325429
- Molecule type: Small molecule
- Molecular weight: 231.3
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.29
- LogP: 1.81
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of hERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC(OC)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5205737
- Molecular weight: 481.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 131.11
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5197259
- Molecular weight: 485.59
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 121.36
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcription factor Jun
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(O)cc4c2c1)CN1CCC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL250474
- Molecule type: Small molecule
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2
- Properties:
- ChEMBL ID: CHEMBL1823866
- Preferred name: GRASSYPEPTOLIDES F
- Molecule type: Small molecule
- Molecular weight: 1134.48
- Heavy atoms: 80
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 219.56
- LogP: 4.97
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium in presence of S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4291468
- Molecule type: Small molecule
- Molecular weight: 371.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.7
- LogP: 2.85
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## 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: CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL146624
- Preferred name: MITOGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 370.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 2.8
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 3D7 infected in erythrocytes assessed as inhibition of parasite growth incubated for 48 hrs by SYBR-Green I fluorescence-based assay
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(NC(=S)Nc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5400433
- Molecular weight: 466.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.04
- LogP: 6.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(/N=C(/Nc3ccc(OC)cc3)NC3CC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5431730
- Molecular weight: 519.61
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.63
- LogP: 6.42
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Mg2+ at 3 x 10'-5 M to 8 x 10'-5 M by UV-Vis spectrophotometric method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4287587
- Molecule type: Small molecule
- Molecular weight: 317.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 1.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## 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: Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1571602
- Molecule type: Small molecule
- Molecular weight: 315.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.38
- LogP: 3.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tubulin assembly in human COLO357 cells assessed as induction of tubulin dissipation at 5 nM incubated for 24 hrs by Hoechst 33342 staining based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: COLO357
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1COc2cc3c(cc21)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4800456
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.02
- LogP: 3.91
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- 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: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H](COC(C)=O)N(C)C(=O)CC/C=C/CCCCC(Cl)CCCCCC(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL3597331
- Molecule type: Small molecule
- Molecular weight: 500.94
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 6.28
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.09

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 410; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: COC[C@@H](COC(C)=O)N(C)C(=O)CC/C=C/CCCCC(Cl)CCCCCCCl
- Properties:
- ChEMBL ID: CHEMBL3597330
- Molecule type: Small molecule
- Molecular weight: 466.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 5.72
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of STING pathway in human THP1-Dual cells assessed as increase in IFNbeta expression level at 0.01 to 1 uM measured for 24 hrs by chemiluminescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: THP1-Dual
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
- Properties:
- ChEMBL ID: CHEMBL5187622
- Molecular weight: 825.96
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 237.36
- LogP: 3.56
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## 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: CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
- Properties:
- ChEMBL ID: CHEMBL4438309
- Molecule type: Unknown
- Molecular weight: 849.95
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 253.05
- LogP: 2.35
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 (unknown origin) using trypsin and Ac-peptide as substrates
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1cnc(N2CCC(NC(=O)c3cnc(-n4cccn4)nc3O)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL5172182
- Molecular weight: 425.41
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 171.28
- LogP: -0.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.98; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.14