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: Induction of membrane modification in erythrocytes assessed as formation of echinocyte type 1 and discocyte shape change at 100 ug/mL after 48 hrs by phase contrast light microscopy
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCC1=CC(=O)OC1O
- Properties:
- ChEMBL ID: CHEMBL463691
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCC1=CC(O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL517958
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Inhibition Assay: Assay working solutions were made as follows:Assay buffer (50 mM Tris-HCl, 140 mM NaCl, 5 mM KCl, 1 mM CaCl2), 1 mM MgCl2, 0.01% Triton-X-100, pH 8;ATX solution: ATX (human His-tagged) stock solution (1.08 mg/mL in 20 mM bicine, pH 8.5, 0.15 M NaCl, 10% glycerol, 0.3% CHAPS, 0.02% NaN3), diluted to 1.4-2.5× final concentration in assay buffer;MR121 substrate solution: MR121 substrate stock solution (800 μM MR121 substrate in DMSO), diluted to 2-5× final concentration in assay buffer.Test compounds (10 mM stock in DMSO, 8 μL) were obtained in 384 well sample plates (Corning Costar #3655) and diluted with 8 μL DMSO. Row-wise serial dilutions were made by transferring 8 μL cpd solution to the next row up to row O. The compound and control solutions were mixed five times and 2 μL were transferred to 384 well assay plates (Corning Costar #3702). Then, 15 μL of 41.7 nM ATX solution was added (30 nM final concentration), mixed five times and then incubated for 15 minutes at 30° C. 10 μL of MR121 substrate solution was added (1 μM final concentration), mixed 30 times and then incubated for 15 minutes at 30° C. Fluorescence was then measured every 2 minutes for 1 hour (Perkin Elmer plate: vision multimode reader); light intensity: 2.5%; exp. time: 1.4 sec, Filter: Fluo_630/690 nm) and IC50 values were calculated from these readouts.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(OCC2CCOCC2)nc(C2CC2)c1)N1C[C@@H]2CN(C(=O)c3ccc4[nH]nnc4c3)C[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5820330
- Molecular weight: 516.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.54
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52; comment 1081505

## Query Molecule B
- Canonical SMILES: O=C(CCc1c[nH]nn1)N1C[C@H]2CCN(C(=O)c3cc(OCC4CCOCC4)cc(C4CC4)c3)CC[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5912091
- Molecular weight: 521.66
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.65
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3417532
- Molecule type: Small molecule
- Molecular weight: 342.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=C(NO)C(c1ccccc1)c1c(-c2cccc3ccccc23)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3417540
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 5.63
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida glabrata
- Assay organism: Nakaseomyces glabratus
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@]1(COS(=O)(=O)O)C(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC(=O)CC(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL1162326
- Preferred name: CAPISTERONE A
- Molecule type: Small molecule
- Molecular weight: 594.81
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 124.04
- LogP: 5.98
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.24

## 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: CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](CO)(COS(=O)(=O)O)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1162327
- Preferred name: CAPISTERONE B
- Molecule type: Small molecule
- Molecular weight: 552.77
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.97
- LogP: 5.41
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of MYLK2
- Assay organism: Homo sapiens
- Target name: Myosin light chain kinase 2, skeletal/cardiac muscle
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL2170610
- Preferred name: BI 9627
- Molecule type: Small molecule
- Molecular weight: 356.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 99.28
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## 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 % Control; relation =; value 85; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4520788
- Preferred name: BAY-294
- Molecule type: Unknown
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
- Assay organism: Homo sapiens
- Target name: PRMT5/MEP50 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cncc(NC(=O)C(=O)N2C[C@H](C)CC[C@@H]2c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5589839
- Molecular weight: 337.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccnn2C)c1
- Properties:
- ChEMBL ID: CHEMBL5595729
- Molecular weight: 327.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.12
- LogP: 1.82
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as inhibition of NO generation pre-incubated for 2 hrs followed by LPS stimulation and measured after 18 hrs by Griess method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccc(F)cc1)N1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4559234
- Molecule type: Unknown
- Molecular weight: 426.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.77
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## 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: Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4525281
- Molecule type: Unknown
- Molecular weight: 422.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.77
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## 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 mGLU5 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Cl)cc(-c2cc(-c3ccccn3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL3603919
- Molecule type: Small molecule
- Molecular weight: 292.73
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.46
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.16; units nM; pChEMBL 8.5

## Query Molecule B
- Canonical SMILES: N#Cc1cc(Cl)cc(-c2cc(-n3cccn3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL3603914
- Molecule type: Small molecule
- Molecular weight: 281.71
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.39
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV1 3B infected in human H9 cells assessed as inhibition of viral replication at 10 uM pretreated before viral infection by p24 antigen capture assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: H9
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL501154
- Preferred name: CHEBULINIC ACID
- Molecule type: Small molecule
- Molecular weight: 956.68
- Heavy atoms: 68
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 26
- TPSA: 447.09
- LogP: 0.02
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.05

## 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: O=C(O)C[C@@H]1C(=O)O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3
- Properties:
- ChEMBL ID: CHEMBL525240
- Preferred name: CHEBULAGIC ACID
- Molecule type: Small molecule
- Molecular weight: 954.66
- Heavy atoms: 68
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 26
- TPSA: 447.09
- LogP: -0
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of CSNK1G2
- Assay organism: Homo sapiens
- Target name: Casein kinase I isoform gamma-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4518706
- Preferred name: PF-00911705
- Molecule type: Unknown
- Molecular weight: 508.49
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.1
- LogP: 2.53
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3137331
- Preferred name: DEFACTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 510.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.1
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse PrCP by FRET in presence of 1% mouse serum albumin
- Assay organism: Mus musculus
- Target name: Lysosomal Pro-X carboxypeptidase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N2CC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1259134
- Molecule type: Small molecule
- Molecular weight: 504.42
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.34
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3320; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: C[C@@H](c1ccccc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1259207
- Molecule type: Small molecule
- Molecular weight: 502.45
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.11
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 243; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL538364
- Molecule type: Small molecule
- Molecular weight: 295.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)C(=O)N1CCSC21c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL84213
- Molecule type: Small molecule
- Molecular weight: 281.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.4
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: S=C1c2ccccc2C2(c3ccccc3)SCCN12
- Properties:
- ChEMBL ID: CHEMBL313676
- Molecule type: Small molecule
- Molecular weight: 283.42
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 3.63
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced ERK phosphorylation in ICR mouse MPM cells at 10 uM incubated for 2 hrs prior to LPS-challenge measured after 1 hr by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: MPM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCN1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1
- Properties:
- ChEMBL ID: CHEMBL2386411
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.23
- LogP: 4.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## 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: COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2386418
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.02
- LogP: 3.36
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1