jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at alpha-1A adrenergic receptor (unknown origin) after 5 hrs by CCF4-AM staining-based cellular assay
- Assay organism: Homo sapiens
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1N1CCN(CCCCN2CCCC2=O)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL3400593
- Molecule type: Small molecule
- Molecular weight: 351.92
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 2.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.74

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.O=C1CCCN1CCCCN1CCN(c2ccc(F)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL3400596
- Molecule type: Small molecule
- Molecular weight: 373.88
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at LXR in human U937 cells assessed as upregulation of SCD1 mRNA levels at 10 uM after 6 hrs by qPCR analysis relative to control
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4064438
- Molecule type: Small molecule
- Molecular weight: 414.67
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- 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: CC(C)[C@@H](C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4085972
- Molecule type: Small molecule
- Molecular weight: 414.67
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-LSD from human 5-HT6R expressed in CHO cell membranes by radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@H]1c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2[C@@H]1CCO
- Properties:
- ChEMBL ID: CHEMBL3979230
- Molecule type: Small molecule
- Molecular weight: 356.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.33
- LogP: 2.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## 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 Ki; relation =; value 158.49; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CN(C)[C@@H]1c2cc3ccn(S(=O)(=O)c4ccccc4)c3cc2[C@H]1CCO
- Properties:
- ChEMBL ID: CHEMBL3944687
- Molecule type: Small molecule
- Molecular weight: 370.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.54
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cytosol aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)(NC=O)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL4467841
- Molecule type: Unknown
- Molecular weight: 505.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.16
- LogP: 4
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(CN1CCOCC1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3805587
- Molecule type: Small molecule
- Molecular weight: 210.17
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.02
- LogP: -1.22
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug level in iv dosed dog kidney by gamma-scintillation counting analysis
- Assay organism: Canis lupus familiaris
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1N[11C](=O)C2(CCCCC2)N1
- Properties:
- ChEMBL ID: CHEMBL3274491
- Molecule type: Small molecule
- Molecular weight: 167.2
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 0.53
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.52

## 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: CCCC1(CCC)NC(=O)N[11C]1=O
- Properties:
- ChEMBL ID: CHEMBL3274480
- Molecule type: Small molecule
- Molecular weight: 183.24
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.16
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for cytotoxic activity against HT-29 cell line(human colon adeno carcinoma)
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(=O)c1ccc(NCCN(C)C)c2cc3cc(N)ccc3nc12
- Properties:
- ChEMBL ID: CHEMBL342519
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 86.52
- LogP: 2.24
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in MES buffer
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Nc1ccc(Cc2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1683168
- Molecule type: Small molecule
- Molecular weight: 442.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 142.22
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: Nc1ccc(C(=O)c2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1683171
- Molecule type: Small molecule
- Molecular weight: 456.46
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 159.29
- LogP: 4.1
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW 264.7 cells assessed as reduction in cell viability by MTT assay
- 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: CO[C@@]1(C(C)=O)CC2=C(C1=O)[C@H](C(C)C)C[C@@]1(CC[C@H]3C[C@@H]1C3(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL4793878
- Molecule type: Unknown
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- 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: CC[C@H](C)[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)[C@](OC)(C(C)=O)C2
- Properties:
- ChEMBL ID: CHEMBL4758741
- Molecule type: Unknown
- Molecular weight: 374.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in human whole blood assessed as inhibition of LPS/IFNgamma-induced TNFalpha secretion pretreated for 30 mins followed by LPS/IFNgamma stimulation measured after 3 hrs by HTRF assay
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)cc3-2)C1
- Properties:
- ChEMBL ID: CHEMBL1801287
- Molecule type: Small molecule
- Molecular weight: 388.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 2.91
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 670; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ncc3c(c2F)-c2[nH]c4c(c2CC3)C(=O)NCC42CN(C)C2)cn1
- Properties:
- ChEMBL ID: CHEMBL4293121
- Molecule type: Small molecule
- Molecular weight: 419.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.14
- LogP: 2.31
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and the Ki was reported which is = k2/k1
- Assay organism: Sus scrofa
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL28650
- Preferred name: AMASTATIN
- Molecule type: Small molecule
- Molecular weight: 474.56
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 208.15
- LogP: -0.95
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.17

## 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 Ki; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
- Properties:
- ChEMBL ID: CHEMBL538595
- Preferred name: BESTATIN HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 344.84
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: 0.95
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3[C@H]3CCNC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5092296
- Molecule type: Unknown
- Molecular weight: 537.41
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 5.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cccc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5089270
- Molecule type: Unknown
- Molecular weight: 579.49
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 6.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Aurora kinase B/INCEP complex expressed in Escherichia coli BL21 (DE3) using gamma-[32P]ATP incubated for 1 hr by autoradiography
- Assay organism: Homo sapiens
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL514409
- Preferred name: HESPERADIN
- Molecule type: Small molecule
- Molecular weight: 516.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## 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

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: NEDD8 activating enzyme
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4582044
- Molecule type: Unknown
- Molecular weight: 634.48
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 169.66
- LogP: 2.35
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: Cc1cc(Cn2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3cc(F)ccc32)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4558498
- Molecule type: Unknown
- Molecular weight: 587.61
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 169.66
- LogP: 2.04
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania major promastigotes assessed as inhibition of parasite growth incubated for 48 hrs by alamar blue reagent based ELISA
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2CC3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5624658
- Molecular weight: 388.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.34
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2522; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(C(=O)NCc2ccc3c(c2)-c2[nH]c(=O)c(C#N)c(-c4cc(Cl)ccc4Cl)c2CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL5624612
- Molecular weight: 549.46
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 106.06
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC3 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3ccccc23)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5268468
- Molecular weight: 475.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.6
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23.1; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5274036
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.53
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.78