jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against F344/DuCrlCrlj rat primary hepatocytes assessed as reduction in cell viability at 10 to 100 uM after 24 hrs by LDH release assay
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4164423
- Molecule type: Small molecule
- Molecular weight: 403.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.47
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## 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: Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4175461
- Molecule type: Small molecule
- Molecular weight: 407.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.47
- LogP: 4.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Calcium/calmodulin-dependent protein kinase type II subunit delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL270141
- Molecule type: Small molecule
- Molecular weight: 384.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92.91
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CCN(CC)CCN(C)C(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
- Properties:
- ChEMBL ID: CHEMBL4209789
- Molecule type: Small molecule
- Molecular weight: 434.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.63
- LogP: 3.93
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PLK1 (unknown origin) using Ser/Thr 16 as substrate after 60 mins by Z-LYTE activity assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(C#N)c1)[C@H](CC)C(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL4588843
- Molecule type: Unknown
- Molecular weight: 539.68
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.62
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](CC)C(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL4464826
- Molecule type: Unknown
- Molecular weight: 535.69
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of estrogen receptor alpha
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL181369
- Molecule type: Small molecule
- Molecular weight: 463.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 5.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## 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: C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL181936
- Molecule type: Small molecule
- Molecular weight: 445.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 5.59
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DHODH in human HeLa cells assessed as reduction in hypoxia-induced VEGF expression incubated for 48 hrs by ELISA assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2c3[nH]c4ccc(Br)cc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
- Properties:
- ChEMBL ID: CHEMBL5274468
- Molecular weight: 524.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.57
- LogP: 5.71
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## 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 EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
- Properties:
- ChEMBL ID: CHEMBL5275789
- Molecular weight: 480.03
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.57
- LogP: 5.61
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa at 100 ug/disk by standard disk assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/Cc1nc[nH]c1CCN.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL517845
- Preferred name: OCEANAPAMINE
- Molecule type: Small molecule
- Molecular weight: 429.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/Cc1ncn2c1CCNC2=O
- Properties:
- ChEMBL ID: CHEMBL479916
- Molecule type: Small molecule
- Molecular weight: 341.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Death-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

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

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells harboring AhR assessed as reduction in cell viability at 0.1 to 10 uM measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(c2ccccn2)c2c[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4756642
- Molecule type: Unknown
- Molecular weight: 314.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 4.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(C(O)(c2ccccn2)c2ccc3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4760226
- Molecule type: Unknown
- Molecular weight: 342.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.24
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ligand KI Assay: The labeled ligand specifically binds BRD4-1 and BRD4-2 and can be displaced by a small molecule inhibitor that shares a similar or overlapping binding site. BRD4-I and BRD4-2 were expressed and purified from Escherichia coli as N-terminal His6, tagged proteins. A Eu-cryptate labeled anti-His antibody (Perkin Elmer) was used to specifically bind BRD4. Binding of BRD4 to the labeled probe/ligand resulted in an increase in FRET signal whereas displacement of this labeled ligand from BRD4 with a small molecule inhibitor resulted in a decrease in FRET signal. Assays were performed in 50 mM Hepes (pH 7.5), 150 mM NaCl, 0.1 mg/ml BSA, 0.01% (v/v) Brij, 0.5% (v/v) DMSO and 10 nM labeled ligand at the following concentrations for each BRD4 isoform: 2 nM BRD4-1 and 0.5 nM BRD4-2. After an assay reaction time of 60 minutes at 25° C., binding was measured with 2 nM Eu-cryptate labeled anti-His antibody. TR-FRET signal was detected on an Envision plate reader (Ex: 320 nm; Em: 615/665 nm; 100 us delay and 200 us read window). Data were normalized based on a positive (2 uM I-BET) and negative (DMSO) controls and IC50 values were calculated from the fit of the dose-response curves to a four-parameter equation. All IC50 values represent geometric mean values of a minimum of four determinations. The IC50 values were converted to Ki values (dissociation constant for BRD4-inhibitor complex) using the Cheng and Prusoff equation for a competitive inhibitor mode of action.
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1cc(C(O)(c2ncccn2)c2ccc(F)cc2F)c2nc(C3CC3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3893098
- Molecule type: Small molecule
- Molecular weight: 473.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.72
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.6; units nM; pChEMBL 8.25; comment 435009

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(O)(c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)C2CCCO2)n1
- Properties:
- ChEMBL ID: CHEMBL3895799
- Molecule type: Small molecule
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.06
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as growth inhibition at 40 uM after 72 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1c(Cl)ncnc1Cl)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL3814712
- Molecule type: Small molecule
- Molecular weight: 274.92
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.88
- LogP: 2.53
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1nc(Cl)c(NC(=O)C(Cl)Cl)c(Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3814696
- Molecule type: Small molecule
- Molecular weight: 288.95
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.88
- LogP: 2.83
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 5 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
- Properties:
- ChEMBL ID: CHEMBL5196634
- Molecular weight: 592.46
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 193.97
- LogP: -0.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
- Properties:
- ChEMBL ID: CHEMBL4286792
- Molecule type: Small molecule
- Molecular weight: 524.46
- Heavy atoms: 37
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 193.97
- LogP: -1.95
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Scedosporium aurantiacum IHEM 15458 infected in immunosuppressed OF1 mouse assessed as reduction in brain fungal burden at 20 mg/kg, po BID administered 24 hrs postinfection for 10 days measured after 20 days
- Assay organism: Scedosporium aurantiacum
- Assay tissue: Brain
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1397
- Preferred name: POSACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## 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[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL638
- Preferred name: VORICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET): Jarid1B: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384 well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.01% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at rt for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
- Target name: Lysine-specific demethylase 5B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccncc1NCc1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5750748
- Molecular weight: 312.25
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.45
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 1127224

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccncc1NC[C@@H]1CCCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4207583
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.26