jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PDGFRB (unknown origin) at 10 uM by KinomeScan analysis
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1Cl)Nc1nc2ccc(C(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3235542
- Molecule type: Small molecule
- Molecular weight: 370.78
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 5.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Cc1cccc(Cl)c1)Nc1nc2ccc(C(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL3235538
- Molecule type: Small molecule
- Molecular weight: 370.78
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 5.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCC1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)C1c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL206908
- Molecule type: Small molecule
- Molecular weight: 449.33
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 5.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7590; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1ccc(CCNC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL210465
- Molecule type: Small molecule
- Molecular weight: 373.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 2.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of [3H]spiperone binding in membrane preparations obtained from calf caudate.
- Target name: Dopamine receptor
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL564
- Preferred name: PROMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 284.43
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL71
- Preferred name: CHLORPROMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.87
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW620 Cells
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccccc2[N+](=O)[O-])ccc1O
- Properties:
- ChEMBL ID: CHEMBL3740450
- Molecule type: Small molecule
- Molecular weight: 325.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.67
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## 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 IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: O=C(/C=C(\O)c1ccccc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1451434
- Preferred name: 2',beta-DIHYDROXYCHALCONE
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of hERE gene transcription expression in human MCF7 cells at 1 to 10 nM measured by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(COCN1CCCCC1)CN1Nc2cc(O)ccc2-c2c1c1ccc(O)cc1oc2=O
- Properties:
- ChEMBL ID: CHEMBL5187253
- Molecular weight: 451.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 115.48
- LogP: 3.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## 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: Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1Cc2cccnc2C1
- Properties:
- ChEMBL ID: CHEMBL5178110
- Molecular weight: 520.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.12
- LogP: 5.38
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa assessed as inhibition of planktonic growth at 5 uM at 25 degC after 24 hrs
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2ccc(Cl)cc2)n1C1CCC1
- Properties:
- ChEMBL ID: CHEMBL1649854
- Molecule type: Small molecule
- Molecular weight: 247.73
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.84
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.88

## 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: CCCCCCCCn1c(-c2ccc(SC)cc2)cnc1N
- Properties:
- ChEMBL ID: CHEMBL1649840
- Molecule type: Small molecule
- Molecular weight: 317.5
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.84
- LogP: 5.21
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase 33
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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 % residual kinase activity; relation =; value 55; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI/ADR-RES cells assessed as inhibition of cell growth measured after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2ccn(-c3ccc(S(N)(=O)=O)cc3)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5436128
- Molecular weight: 416.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 109.85
- LogP: 2.38
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitro-phenyl-alpha-D-glucopyranoside as substrate preincubated with enzyme followed by substrate addition measured after 10 mins for every 2.5 to 5 mins
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL151
- Preferred name: LUTEOLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39800; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](OC(=O)Cc2ccc(O)cc2)[C@H](OC(=O)Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4206692
- Molecule type: Small molecule
- Molecular weight: 582.56
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 200.28
- LogP: 0.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SRP68 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Signal recognition particle subunit SRP68
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 18.81; units nM; pChEMBL 7.73

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
- Assay organism: Homo sapiens
- Assay cell type: Platelet
- Target name: Thromboxane-A synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: ClC(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL44814
- Preferred name: CARBON TETRACHLORIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 153.82
- Heavy atoms: 5
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.47

## 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 Ki; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL139
- Preferred name: DICLOFENAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)cs2)s1
- Properties:
- ChEMBL ID: CHEMBL3775248
- Molecule type: Small molecule
- Molecular weight: 334.47
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 66.91
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cc1sc(C(=O)Nc2cnn(C)c2)cc1[C@@H]1C[C@H]1NCC1CC1
- Properties:
- ChEMBL ID: CHEMBL3774654
- Molecule type: Small molecule
- Molecular weight: 330.46
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.95
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger at 100 ug/ml after 48 hrs by agar well diffusion method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: CC/C=N/Nc1nc2cccc(C)c2s1
- Properties:
- ChEMBL ID: CHEMBL4080896
- Molecule type: Small molecule
- Molecular weight: 219.31
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.28
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=N/Nc2nc3cccc(C)c3s2)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4085279
- Molecule type: Small molecule
- Molecular weight: 403.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 55.74
- LogP: 5.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus A/WSN/33(H1N1) infected in MDCK cells expressing ST6Gal 1 preincubated with virus and cells for 30 mins followed viral infection measured after 2 to 3 days by naphthalene black dye-based plaque reduction assay
- Assay organism: Influenza A virus (A/WSN/1933(H1N1))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(CNC23CC4CC(CC(O)(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL4103829
- Molecule type: Small molecule
- Molecular weight: 313.49
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 4.16
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.88

## 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 EC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: C[Si](C)(C)c1ccc(CNC23CC4CC(CC(C4)C2)C3)nc1
- Properties:
- ChEMBL ID: CHEMBL4077163
- Molecule type: Small molecule
- Molecular weight: 314.55
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Oc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1956171
- Molecule type: Small molecule
- Molecular weight: 196.21
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.91
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 289; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-n2ccc3ccncc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1955869
- Molecule type: Small molecule
- Molecular weight: 219.25
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 41.61
- LogP: 2.9
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.03