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 c-Met in human EBC1 cells assessed as reduction of ERK1/2 phosphorylation at T202/Y204 at 0.5 to 2 uM uM after 2 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: EBC1
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL3287603
- Molecule type: Small molecule
- Molecular weight: 592.62
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.49
- LogP: 5.8
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## 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: CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3287309
- Molecule type: Small molecule
- Molecular weight: 593.61
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 139.38
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of superoxide generation in human K562 cells at 5 umol/L measured after 24 hrs in presence of NQO1 inhibitor dicoumarol by DHE staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc2c(o1)-c1ccccc1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4171066
- Molecule type: Small molecule
- Molecular weight: 240.21
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## 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=C1C(=O)c2ccoc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL38066
- Molecule type: Small molecule
- Molecular weight: 198.18
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 2.33
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)cc(-n2cnc(C3CC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4878227
- Molecule type: Unknown
- Molecular weight: 439.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.44
- LogP: 5.14
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48.6; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: c1cc(-c2n[nH]c3ccc(-c4nncn4C4CCCCC4)cc23)cc(-n2cnc(C3CC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4878127
- Molecule type: Unknown
- Molecular weight: 449.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.21
- LogP: 6.06
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2058 cells after 96 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: A2058
- Target name: A2058
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)C3=CC(=O)C(=O)c4[nH]cc(c43)C[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL2333072
- Preferred name: MYCOLEPTODISCIN B
- Molecule type: Small molecule
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.16
- LogP: 4.08
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild-type HIV-1 NL4-3 infected in human TZM-bl cells using virus particles harvested from 24 hrs drug-treated human CEM cells infected with virus assessed as reduction in viral infection measured after 48 hrs in TZM-bl cells by Firefly luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: TZM-bl
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL5624994
- Molecular weight: 604.72
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.86
- LogP: 3.3
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5630883
- Molecular weight: 590.74
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.63
- LogP: 3.58
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Interferon-induced, double-stranded RNA-activated protein kinase
- 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 96; 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: The concentration required for inhibiting the growth of the murine P815 mastocytoma cells by 50%
- Assay organism: Mus musculus
- Assay cell type: P815
- Target name: P815
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(C(=O)Nc3cc(O)c4ccccc4c3CCCl)[nH]c2c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL195315
- Molecule type: Small molecule
- Molecular weight: 454.91
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.81
- LogP: 5.09
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: COC(=O)c1[nH]c2c(O)cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)c(CCCl)c2c1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL183826
- Molecule type: Small molecule
- Molecular weight: 559.96
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 161.2
- LogP: 3.99
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5-HT2A receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(N3CCN(CCc4ccc5[nH]cnc5c4)CC3)cccc2c1
- Properties:
- ChEMBL ID: CHEMBL2298806
- Molecule type: Small molecule
- Molecular weight: 356.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.16
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15.14; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2298807
- Molecule type: Small molecule
- Molecular weight: 418.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.2
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PBMC after 48 hrs by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ccc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)cc2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3126645
- Molecule type: Small molecule
- Molecular weight: 461.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.85
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## 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: Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4cc(C)nc(N)n4)cc3)cc2)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3126652
- Molecule type: Small molecule
- Molecular weight: 441.5
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 156.76
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: cGMP-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc([C@@H](C)NC(=O)N2CC[C@H](c3ccncc3)C[C@@H]2C)c1
- Properties:
- ChEMBL ID: CHEMBL5171976
- Molecular weight: 353.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48800; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: COc1cccc([C@@H](C)NC(=O)[C@H]2CC[C@H](c3ccncc3)C[C@H]2C)c1
- Properties:
- ChEMBL ID: CHEMBL5193152
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
- Assay organism: Homo sapiens
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C\C=C1/SC(=S)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL1704271
- Molecule type: Small molecule
- Molecular weight: 436.63
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 23.55
- LogP: 5.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7440; units nM; pChEMBL 5.13; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1460676
- Molecule type: Small molecule
- Molecular weight: 585.2
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.82
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met (unknown origin)
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 infected in SUP-T1 cells assessed as inhibition of viral replication at MOI of 1 treated for 48 hrs by luciferase assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: SUP-T1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5271996
- Molecular weight: 410.64
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 6.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H](O)C(=O)[C@H]1C2=COC(C)=CC2=CC(=O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL5268909
- Molecular weight: 306.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability at 12.5 to 100 uM incubated for 24 hrs by crystal violet staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2cccnc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5407770
- Molecular weight: 499.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.22
- LogP: 4.76
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## 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: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
- Properties:
- ChEMBL ID: CHEMBL3622821
- Preferred name: UPADACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 380.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.32
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## 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: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.55