jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transcriptional activation of Retinoid X receptor RXR alpha
- Assay organism: Cercopithecidae
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1S(=O)(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL118307
- Molecule type: Small molecule
- Molecular weight: 386.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition of adenosine A1 receptor binding to rat brain
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc(NN2CCCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL264013
- Molecule type: Small molecule
- Molecular weight: 365.39
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 154.81
- LogP: -1.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NN4CC=C(c5ccccc5)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL91304
- Molecule type: Small molecule
- Molecular weight: 458.91
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 128.79
- LogP: 1.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as inhibition of cell growth under hypoxia condition
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [O-][n+]1nc(NCOCc2ccc(Cl)cc2)[n+]([O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1689493
- Molecule type: Small molecule
- Molecular weight: 332.75
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.03
- LogP: 1.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1850; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc(COCNc2n[n+]([O-])c3ccccc3[n+]2[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1689497
- Molecule type: Small molecule
- Molecular weight: 343.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 131.17
- LogP: 1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against MIL resistant Leishmania infantum LEM 5159 isolate promastigote after 72 hrs by MTT assay
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4455204
- Molecule type: Unknown
- Molecular weight: 689.72
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.74
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubated for 2 hrs by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(NS(N)(=O)=O)cccc1Oc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3747047
- Molecule type: Small molecule
- Molecular weight: 592.34
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 136.54
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2c(c1)N(S(N)(=O)=O)CCO2
- Properties:
- ChEMBL ID: CHEMBL3746203
- Molecule type: Small molecule
- Molecular weight: 602.36
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.98
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against VSV-G enveloped pseudovirus assessed as inhibition of viral entry by pseudotyped particle entry assay relative to control
- Assay organism: Vesicular stomatitis virus
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1200795
- Preferred name: CLEMASTINE FUMARATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 459.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.82
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1200383
- Preferred name: BENZTROPINE MESYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 403.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Receptor-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CC[C@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)C(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL4455611
- Molecule type: Unknown
- Molecular weight: 431.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.35
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## 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 Ki; relation =; value 189; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21
- Properties:
- ChEMBL ID: CHEMBL4100398
- Molecule type: Small molecule
- Molecular weight: 461.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 91.46
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nnc2sc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12
- Properties:
- ChEMBL ID: CHEMBL1559291
- Molecule type: Small molecule
- Molecular weight: 407.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.64
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32168.91; units nM; pChEMBL 4.49; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1n[nH]c2c1C(c1cccc(OC(=O)N3CCOCC3)c1)C(C#N)=C(N)O2
- Properties:
- ChEMBL ID: CHEMBL1568150
- Molecule type: Small molecule
- Molecular weight: 395.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.49
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Drosophila
- Target type: ORGANISM
- Target organism: Drosophila

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3594141
- Molecule type: Small molecule
- Molecular weight: 754.93
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 183.76
- LogP: 1.56
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.33

## 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: NCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL23194
- Preferred name: SPERMINE
- Molecule type: Small molecule
- Max clinical phase: 0.5
- Molecular weight: 202.35
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 76.1
- LogP: -0.36
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Glu91-Met134 and Ala244-Met284 regions of human AT1 receptor N111G constitutively active mutant expressed in CHO cells after CNBr cleavage by photoaffinity labeling
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([125I])cc1)C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1076647
- Molecule type: Protein
- Molecular weight: 1252.12
- Heavy atoms: 82
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 359.54
- LogP: 1.59
- Rotatable bonds: 29
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## 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: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc([125I])cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1076648
- Molecule type: Protein
- Molecular weight: 1205.18
- Heavy atoms: 80
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 289.99
- LogP: 3.42
- Rotatable bonds: 28
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: relative affinity against N-methyl-D-aspartate glutamate receptor in caudate using [3H](+)-MK-801 as radioligand
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL222287
- Preferred name: IBOGAINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 310.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.26
- LogP: 3.94
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CCN1CCc2c(sc3ccccc23)C(c2ccc(Cl)c(Cl)c2)C1
- Properties:
- ChEMBL ID: CHEMBL336437
- Molecule type: Small molecule
- Molecular weight: 376.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 6.22
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculovirus infected sf21 cells using biotin labelled Ahx-KKLNRTLSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Ribosomal protein S6 kinase alpha-6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4435393
- Molecule type: Unknown
- Molecular weight: 552.61
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.97
- LogP: 5.13
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3220; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: CN(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4451595
- Molecule type: Unknown
- Molecular weight: 538.58
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.28
- LogP: 4.43
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Trichophyton mentagrophytes IFO 40996 assessed as growth inhibition at 300 ug/disc at 37 degC for 48 hr
- Assay organism: Trichophyton mentagrophytes
- Target name: Trichophyton mentagrophytes
- Target type: ORGANISM
- Target organism: Trichophyton mentagrophytes

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(c5ccc(Cl)cc5)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(c3ccc(Cl)cc3)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2251680
- Molecule type: Unknown
- Molecular weight: 1134.09
- Heavy atoms: 79
- Hydrogen bond acceptors: 14
- TPSA: 142.42
- LogP: 15.09
- Rotatable bonds: 14
- Ring count: 12
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.08

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C(C)C)C4c4ccc(F)cc4)N3c3ccc(C)cc3)c2)cc1C1SC2C(=NN(C(C)C)C2c2ccc(F)cc2)N1c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL2251671
- Molecule type: Small molecule
- Molecular weight: 935.22
- Heavy atoms: 67
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 56.14
- LogP: 12.99
- Rotatable bonds: 12
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at glucocorticoid receptor in human HepG2 cells co-transfected with GRE assessed as transactivation activity by luciferase reporter gene assay relative to Dexamethasone
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(=O)C2(C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1644758
- Molecule type: Small molecule
- Molecular weight: 442.99
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 44.89
- LogP: 7.07
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.36

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)C(C)(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1644764
- Molecule type: Small molecule
- Molecular weight: 366.89
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 44.89
- LogP: 6.21
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0