jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human USP10 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4330.6; units nM; pChEMBL 5.36

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against chlorguanide triazine-resistant Streptococcus faecium ATCC 8043 assessed as reduction in growth
- Assay organism: Enterococcus faecium
- Target name: Enterococcus faecium
- Target type: ORGANISM
- Target organism: Enterococcus faecium

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNc1nc(C(Cl)(Cl)Cl)nc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL3272430
- Molecule type: Small molecule
- Molecular weight: 396.15
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Sprague-Dawley rat assessed as protection against maximal electroshock-induced seizures at 30 mg/kg, po after 0.5 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)CCC1=O)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1834295
- Molecule type: Small molecule
- Molecular weight: 335.79
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 1.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## 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: O=C(CN1C(=O)CCC1=O)N1CCN(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1834296
- Molecule type: Small molecule
- Molecular weight: 335.79
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 1.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum 3D7 late ring stages and early trophozoites forms infected in human erythrocytes assessed as parasite growth inhibition by LDH release assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC/C=C(\C)C(=O)C(C)(C)C(=O)OC[C@@H](O)COCC[C@@H](C(=O)[O-])[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3335273
- Molecule type: Small molecule
- Molecular weight: 527.74
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.96
- LogP: 3.58
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 8.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met phosphorylation in human MKN45 cells
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
- Properties:
- ChEMBL ID: CHEMBL1094718
- Molecule type: Small molecule
- Molecular weight: 578.55
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.86
- LogP: 7.09
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
- Properties:
- ChEMBL ID: CHEMBL462232
- Molecule type: Small molecule
- Molecular weight: 528.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.59
- LogP: 6.1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]ABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Br)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL2386618
- Molecule type: Small molecule
- Molecular weight: 466.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 44.81
- LogP: 4.24
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 43.7; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL540612
- Molecule type: Small molecule
- Molecular weight: 454.01
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Determination of the % Inhibition for FXIa: FXIa inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human FXIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate Z-Gly-Pro-Arg-AFC and 40 μM of the test compound (or alternatively at various concentrations of the test compound in order to determine IC50). Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCc1nn(Cc2cnc(N3CCC(F)(F)C3)nc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
- Properties:
- ChEMBL ID: CHEMBL5802055
- Molecular weight: 540.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 138
- LogP: 1.63
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4880; units nM; pChEMBL 5.31; comment 1116393

## Query Molecule B
- Canonical SMILES: COCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
- Properties:
- ChEMBL ID: CHEMBL5944690
- Molecular weight: 504.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 138
- LogP: 1.38
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as inhibition of cell growth treated for 4 days measured by CCK-8 kit method
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCC(C)C)C(C)C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5198951
- Molecular weight: 771.02
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 177.42
- LogP: 4.74
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 972; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL3414626
- Preferred name: PINOMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 562.72
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 151.23
- LogP: 3.32
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive binding affinity to full-length mouse SOX18 expressed in Sf9 cells assessed as reduction in SOX1 8- DNA binding using FAM-labelled Prox1 -DNA element at 1 to 1000 uM incubated for 5 mins in dark at room temperature, 10 mins at 37 degC and 30 mins at room temperature by fluorescence polarization assay
- Assay organism: Mus musculus
- Assay cell type: Sf9
- Target name: Transcription factor SOX-18
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL2334661
- Molecule type: Small molecule
- Molecular weight: 292.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.76

## 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: O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL23588
- Preferred name: FLUFENAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 281.23
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in golden hamster infected with amastigote stage of Leishmania donovani MHOM/IN/80/Dd8 assessed as abnormality in behaviour at 50 mg/kg/day, ip administered for 5 days
- Assay organism: Mesocricetus auratus
- Target name: Syrian golden hamster
- Target type: ORGANISM
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## 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: COc1ccc(CNC(=O)CN(C(=O)c2cc3ccccc3[nH]2)C(C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3765313
- Molecule type: Small molecule
- Molecular weight: 556.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.76
- LogP: 4.6
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CPT1B (unknown origin)
- Assay organism: Homo sapiens
- Target name: Carnitine O-palmitoyltransferase 1, muscle isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2CCN(CCCSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2216773
- Molecule type: Small molecule
- Molecular weight: 544.8
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 54.4
- LogP: 6.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16800; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL2216785
- Molecule type: Small molecule
- Molecular weight: 451.61
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.72
- LogP: 2.32
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
- Assay organism: Homo sapiens
- Target name: L-lactate dehydrogenase B chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2c(F)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3318470
- Molecule type: Small molecule
- Molecular weight: 383.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 6.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## 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 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: O=C1CC(c2cccc(Cl)c2)CC(O)=C1Sc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3318466
- Molecule type: Small molecule
- Molecular weight: 365.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Influenza A virus (H5N1) neuraminidase N1 at 20 microg/ml after 30 mins by fluorescence based assay
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3415428
- Molecule type: Small molecule
- Molecular weight: 925.16
- Heavy atoms: 65
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 243.52
- LogP: 2.71
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.1

## 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: C[C@H]1[C@H](C)CC[C@]2(C(=O)N(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3415426
- Molecule type: Small molecule
- Molecular weight: 938.21
- Heavy atoms: 66
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 237.53
- LogP: 2.62
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD9 (unknown origin) by alpha screen analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nc(C)n(-c2ccc3c(c2)OCO3)c1=O
- Properties:
- ChEMBL ID: CHEMBL5394291
- Molecular weight: 247.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.28
- LogP: 1.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5440; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2c(C)nn(C)c2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5410955
- Molecular weight: 249.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.28
- LogP: 0.9
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.46