jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human ARG at 10 uM relative to control
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## 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: Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL249097
- Molecule type: Small molecule
- Molecular weight: 335.37
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 113.16
- LogP: 3.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCT-116 cells assessed as early and late apoptotic cells at IC50 measured after 24 hrs by Annexin-V-FITC/propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(O)c(NC(=O)OC(C)(C)C)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5172653
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.65
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## 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)(C)OC(=O)Nc1cc2c([nH]c3ccccc32)c(C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL5193671
- Molecular weight: 342.35
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.65
- LogP: 4.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: cGMP-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCCc2[nH]c(-c3ccncc3)cc21
- Properties:
- ChEMBL ID: CHEMBL225519
- Molecule type: Small molecule
- Molecular weight: 213.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 1.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19.95; units nM; pChEMBL 7.7; comment active

## Query Molecule B
- Canonical SMILES: NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL1993781
- Molecule type: Small molecule
- Molecular weight: 361.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.26
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-1D adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)C1=O.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1946782
- Molecule type: Small molecule
- Molecular weight: 505.57
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.16
- LogP: 3.78
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 141.25; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: COc1ccccc1OCCNC[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@@H]1O.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1946786
- Molecule type: Small molecule
- Molecular weight: 507.58
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.32
- LogP: 3.58
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Nur77 protein expression in human NCI-H460 cells at 20 nM incubated for 3 hrs by Western blot method relative to digoxin
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1N(OC)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1
- Properties:
- ChEMBL ID: CHEMBL4062986
- Molecule type: Small molecule
- Molecular weight: 579.73
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 138.15
- LogP: 1.93
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.28

## 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: CON[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1
- Properties:
- ChEMBL ID: CHEMBL4089537
- Molecule type: Small molecule
- Molecular weight: 419.56
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.02
- LogP: 2.73
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Dose response compound fluorescence counter screen for HTS for inhibitors of efflux pump with Hit compounds from Cherry Pick1. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCOCC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL1724574
- Molecule type: Small molecule
- Molecular weight: 505.64
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 49.39
- LogP: 5.97
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## 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 EC50; value 17200; units nM; comment active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1425183
- Molecule type: Small molecule
- Molecular weight: 393.75
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.81
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Human immunodeficiency virus 3
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 3

## Reference Molecule A
- Canonical SMILES: Cc1coc2c3c(ccc2c1=O)OC(C)(C)[C@H](OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL361580
- Molecule type: Small molecule
- Molecular weight: 636.69
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 144.64
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.99; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(=O)(=O)Cn3ccnc3)cc2C(C)(C)C)=C(O)O1
- Properties:
- ChEMBL ID: CHEMBL171229
- Molecule type: Small molecule
- Molecular weight: 614.79
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 127.95
- LogP: 6.54
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PDGFRbeta
- 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: N=C(N)SCCCn1c(=O)c2c(c1=O)n1c3ccccc3cc1c1cccc3ccn2c31
- Properties:
- ChEMBL ID: CHEMBL489083
- Molecule type: Small molecule
- Molecular weight: 441.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.76
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CNC(=N)SCCCn1c(=O)c2c(c1=O)n1c3ccccc3cc1c1cccc3ccn2c31
- Properties:
- ChEMBL ID: CHEMBL488271
- Molecule type: Small molecule
- Molecular weight: 455.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.77
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## 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: C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CC[C@H](O[C@H]7CCC(=O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)CCC1=O
- Properties:
- ChEMBL ID: CHEMBL2011815
- Preferred name: GRINCAMYCIN
- Molecule type: Small molecule
- Molecular weight: 939.02
- Heavy atoms: 67
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 249.34
- LogP: 3.84
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin S
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL399361
- Molecule type: Small molecule
- Molecular weight: 571.67
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.06
- LogP: 5.62
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: C[C@@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL398910
- Molecule type: Small molecule
- Molecular weight: 615.64
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.06
- LogP: 6.11
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at alpha-adrenergic receptor in blockade of norepinephrine-induced response in rat vas deferens after 3 mins measured after compound washout
- Assay organism: Rattus norvegicus
- Assay tissue: Vas deferens
- Target name: Adrenergic receptor alpha
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: [O-][Cl+3]([O-])([O-])[O-].c1ccc(C[N+]2(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3272453
- Molecule type: Small molecule
- Molecular weight: 323.78
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 92.24
- LogP: -1.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## 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: CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL1200787
- Preferred name: PHENOXYBENZAMINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 340.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.62
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum 3D7 incubated for 72 hrs by DNA staining based MAR3D7 growth inhibition assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2cccs2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2049023
- Molecule type: Small molecule
- Molecular weight: 255.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## 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 664.2; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL2048888
- Molecule type: Small molecule
- Molecular weight: 503.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.3
- LogP: 6.16
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: HH
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F
- Properties:
- ChEMBL ID: CHEMBL3948730
- Preferred name: UMBRALISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 571.56
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.06
- LogP: 6.66
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.24

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2216870
- Preferred name: IDELALISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 415.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.38
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC2 in human HL-60 cells assessed as increase in Ac-H3 level at 2 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)CCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL4789303
- Molecule type: Unknown
- Molecular weight: 477.36
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 137.04
- LogP: 3.42
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.12

## 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: Nc1ccccc1NC(=O)CCCCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
- Properties:
- ChEMBL ID: CHEMBL4759612
- Molecule type: Unknown
- Molecular weight: 491.39
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 137.04
- LogP: 3.82
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Panc 2.03 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: Panc 2.03
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## 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 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7