jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
- Target name: Prostaglandin D2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL420507
- Molecule type: Small molecule
- Molecular weight: 427.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NC(=O)c1ccc(/N=N/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL119397
- Molecule type: Small molecule
- Molecular weight: 445.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.12
- LogP: 6.45
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus 2 infected in human H1-HeLa cells assessed as reduction in cytopathic effect incubated for 72 hrs
- Assay organism: rhinovirus A2
- Assay cell type: H1-HeLa
- Target name: rhinovirus A2
- Target type: ORGANISM
- Target organism: rhinovirus A2

## Reference Molecule A
- Canonical SMILES: Cc1nn2c(NCc3cccc(S(C)(=O)=O)c3)ccnc2c1-c1ccc(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5619521
- Molecular weight: 426.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.59
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 662; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human TANK incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: TRAF family member-associated NF-kappa-B activator
- 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 = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 32.29; units nM; pChEMBL 7.49

## 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: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HCT116 cells assessed as inhibition of cell growth after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)SCc1ccc2c(c1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3780653
- Molecule type: Small molecule
- Molecular weight: 332.81
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.01
- LogP: 3.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20200; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)[Se]Cc1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3780185
- Molecule type: Small molecule
- Molecular weight: 300.65
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.76
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells using cortisone and NADPH as substrate by HTRF assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(C3CCCCC3)c21
- Properties:
- ChEMBL ID: CHEMBL2338243
- Molecule type: Small molecule
- Molecular weight: 411.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23.7; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: CC(C)(C)n1ncc2c1CCCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
- Properties:
- ChEMBL ID: CHEMBL2338258
- Molecule type: Small molecule
- Molecular weight: 357.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 2.97
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell survival after 24 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1F)C(=O)C=CC2=O
- Properties:
- ChEMBL ID: CHEMBL241784
- Preferred name: 5-FLUORO-8-HYDROXY-6-METHYLNAPHTHALENE-1,4-DIONE
- Molecule type: Small molecule
- Molecular weight: 206.17
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 1.77
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20300; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1cc(C)c(Cl)c2c1C(=O)C=CC2=O
- Properties:
- ChEMBL ID: CHEMBL239878
- Molecule type: Small molecule
- Molecular weight: 264.66
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 2.51
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TrxR (unknown origin) expressed in MHCC97H cells incubated for 24 hrs by colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: MHCC97H
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CC[Se]c1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
- Properties:
- ChEMBL ID: CHEMBL5518140
- Molecular weight: 515.48
- Heavy atoms: 34
- Hydrogen bond acceptors: 6
- TPSA: 87.7
- LogP: 2.6
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 421; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCCN5CCOCC5)cn4)c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5559781
- Molecular weight: 571.54
- Heavy atoms: 38
- Hydrogen bond acceptors: 7
- TPSA: 96.93
- LogP: 2.76
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Zika virus MTase (4 to 278 residues) expressed in Escherichia coli T7 using GpppAC4 as substrate in presence of [3H]SAM incubated for 30 mins by liquid scintillation counter method
- Assay organism: Zika virus
- Target name: NS5
- Target type: SINGLE PROTEIN
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3899268
- Molecule type: Small molecule
- Molecular weight: 494.45
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 150.62
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1214186
- Preferred name: SINEFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.39
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 208.65
- LogP: -2.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human Hep3B cells assessed as cell growth inhibition at 10 uM measured after 48 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: Hep 3B2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC(C)C)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5597533
- Molecular weight: 631.66
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.56
- LogP: 5.93
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## 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: CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL5598141
- Molecular weight: 591.64
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.49
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of degradation of IKZF3 in human MM1.S cells at 1 uM measured after 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: Zinc finger protein Aiolos
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL848
- Preferred name: LENALIDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 0.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.55

## 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: N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4648616
- Preferred name: MEZIGDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 567.62
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.98
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity of compound at 0.4 uM in combination with topotecan against human lung carcinoma A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCCn2cc(/C=N/O)c3cccc1c32
- Properties:
- ChEMBL ID: CHEMBL189698
- Molecule type: Small molecule
- Molecular weight: 229.24
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.62
- LogP: 1.19
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## 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 IC50; relation =; value 18.5; units nM; pChEMBL 7.73

## Query Molecule B
- Canonical SMILES: CN(C)Cc1cccc(-c2cc3cccc4c3n2CCNC4=O)c1
- Properties:
- ChEMBL ID: CHEMBL188728
- Molecule type: Small molecule
- Molecular weight: 319.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.27
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)CNC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5399500
- Molecular weight: 523.58
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.39
- LogP: 5.21
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1O
- Properties:
- ChEMBL ID: CHEMBL2336890
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
- Assay cell type: BTI-TN-5B1-4
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL923
- Preferred name: RISEDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 283.11
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 148.18
- LogP: -0.37
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- 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 IC50; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1390
- Molecule type: Small molecule
- Molecular weight: 344.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.08
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of neuraminidase in Influenza A virus A/HH/1580/09(H1N1) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3120197
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.51
- LogP: 1.43
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL674
- Preferred name: OSELTAMIVIR CARBOXYLATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 284.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 0.81
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 9.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Katanin p60 ATPase-containing subunit A-like 2
- 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 = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6.47; units nM; pChEMBL 8.19

## 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: 7.42