jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells at 72 hrs by MTS 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: COc1cc2cc(c1)NC(=O)CCCCCCC=CC[C@H](OC(=O)[C@H](NC(=O)C1CCCCC1)C(C)C)CC/C(C)=C/CC2
- Properties:
- ChEMBL ID: CHEMBL2017436
- Molecule type: Small molecule
- Molecular weight: 608.86
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.73
- LogP: 8.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9100; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: COc1cc2cc(c1)NC(=O)CCCCCCC=CC[C@H](OC(=O)CNC(=O)C1CCCCC1)CC/C(C)=C/CC2
- Properties:
- ChEMBL ID: CHEMBL2017434
- Molecule type: Small molecule
- Molecular weight: 566.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.73
- LogP: 7.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of trypsin-like activity of rabbit 20S proteasome
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NNC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL501947
- Molecule type: Small molecule
- Molecular weight: 671.72
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 160.88
- LogP: 3.48
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NNC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL498856
- Molecule type: Small molecule
- Molecular weight: 595.62
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 160.88
- LogP: 2.25
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 17-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4095495
- Molecule type: Small molecule
- Molecular weight: 339.84
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL186268
- Molecule type: Small molecule
- Molecular weight: 305.4
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 3.49
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human CPB1 at 1 nM to 1 mM using AAFA as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
- Assay organism: Homo sapiens
- Target name: Carboxypeptidase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4436298
- Molecule type: Unknown
- Molecular weight: 516.58
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 132.8
- LogP: 3.83
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.28

## 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: CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4448096
- Molecule type: Unknown
- Molecular weight: 456.43
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 170.1
- LogP: 1.42
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as mortality at 1.6 g a.i/10 a
- Assay organism: Echinochloa crus-galli
- Target name: Echinochloa crus-galli
- Target type: ORGANISM
- Target organism: Echinochloa crus-galli

## Reference Molecule A
- Canonical SMILES: CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2289347
- Molecule type: Small molecule
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.77
- LogP: 2.55
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.88

## 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: CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2289323
- Molecule type: Small molecule
- Molecular weight: 336.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.77
- LogP: 2.74
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A549 cells assessed as inhibition of cell growth at 1.56 to 100 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N)cc1C(=O)NC(C)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5078359
- Molecule type: Unknown
- Molecular weight: 304.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.71

## 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: Cc1ccc(NC(=O)CC[C@H](N)C(=O)N[C@H]2CSCc3cccc(c3)C[S+](C)CC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC2=O)cc1C(=O)NC(C)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5083579
- Molecule type: Unknown
- Molecular weight: 1097.4
- Heavy atoms: 77
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 328.92
- LogP: 3.22
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.44
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against ICR mouse peritoneal macrophages assessed as reduction in cell viability at 10 uM measured after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage
- Target name: Peritoneal macrophage
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4476001
- Molecule type: Unknown
- Molecular weight: 397.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.83
- LogP: 3.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## 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: Cc1cccc(C(=O)Nc2ccc3[nH]nc(-c4ccc5c(ccn5CCO)c4)c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL4518362
- Molecule type: Unknown
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.83
- LogP: 4.13
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1081047
- Molecule type: Small molecule
- Molecular weight: 428.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.92
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1082142
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.92
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro ability to inhibit cholesterol biosynthesis in HepG2 cells in culture from [14C]acetate
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1144
- Preferred name: PRAVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.53
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.29
- LogP: 2.44
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL323953
- Molecule type: Small molecule
- Molecular weight: 447.7
- Heavy atoms: 32
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.46
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against mammalian L6 cells was determined
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(NCCCN(C)CCCNc3nc4ccc(OC)cc4n4cccc34)c3cccn3c2c1
- Properties:
- ChEMBL ID: CHEMBL59966
- Molecule type: Small molecule
- Molecular weight: 537.67
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.36
- LogP: 5.54
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.2

## 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 IC50; relation =; value 3790; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CN(CCCNc1nc2ccc(Cl)cc2n2cccc12)CCCNc1nc2ccc(Cl)cc2n2cccc12
- Properties:
- ChEMBL ID: CHEMBL62144
- Molecule type: Small molecule
- Molecular weight: 546.51
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 61.9
- LogP: 6.83
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1ccc([C@H]2c3ccccc3O[C@@H](c3ccc(OC(C)=O)cc3)[C@@H]2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL594328
- Molecule type: Small molecule
- Molecular weight: 535.68
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 7.38
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11660; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: Oc1ccc([C@@H]2Oc3ccccc3[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@H]2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL594554
- Molecule type: Small molecule
- Molecular weight: 505.66
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 7.31
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tryptophan 2,3-dioxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4437046
- Molecule type: Unknown
- Molecular weight: 378.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.44
- LogP: 1.82
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL504816
- Preferred name: (L)-1-METHYLTRYPTOPHAN
- Molecule type: Small molecule
- Molecular weight: 218.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.25
- LogP: 1.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Transcription intermediary factor 1-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c(C=O)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4467793
- Molecule type: Unknown
- Molecular weight: 159.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 2.29
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 156.6; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: COc1ccc(CCNc2c(-c3c[nH]c(C)n3)nc3ccc(Br)cn23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4453026
- Molecule type: Unknown
- Molecular weight: 456.34
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.47
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP19 (unknown origin) using O-benzyl fluorescein benzyl ester substrate preincubated for 10 mins by fluorimetric analysis relative to control
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccccc4C(C)=O)nn3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL3264681
- Molecule type: Small molecule
- Molecular weight: 548.62
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 112.85
- LogP: 3.81
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: O=c1cc(OCc2cn(-c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)nn2)c2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL3589964
- Molecule type: Small molecule
- Molecular weight: 514.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 107.53
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC8 using MAZ1675 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL3577298
- Molecule type: Small molecule
- Molecular weight: 426.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 3.82
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.32

## 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 IC50; relation =; value 3842; units nM; pChEMBL 5.42

## 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: 0.51

Answer: 5.87