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: Effect on RANKL/M-CSF-induced osteoclastogenesis in C57BL/6J mouse Bone marrow macrophage cells assessed as increase in area of osteoclasts at 0.1 uM compound for every 2 days and measured after 7 days by TRAP staining based light microscopic method
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1C(=O)CC[C@]2(O)CO[C@@H](CC=C(C)C)[C@](C)(O)[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL4463455
- Molecule type: Unknown
- Molecular weight: 314.38
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 0.33
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.65

## 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: C=C1CC[C@@]2(O)C[C@@H]1[C@@](C)(O)C(=O)[C@H]2C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4474965
- Molecule type: Unknown
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 10538 after 18 hr
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(O)COc2c(Br)c(Br)c(Br)c3c2OC(C)(C)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL2259970
- Molecule type: Small molecule
- Molecular weight: 543.09
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.17
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.59

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)NC(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2
- Properties:
- ChEMBL ID: CHEMBL2259968
- Molecule type: Small molecule
- Molecular weight: 502.04
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(N/C=C2\C(=N)N(c3ccccc3)N=C2N)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL5280064
- Molecular weight: 387.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.43
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60720; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: Cc1c(-n2cc3c(N)nnc-3n(-c3ccccc3)/c2=N\N)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL5281820
- Molecular weight: 427.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 126.97
- LogP: 1.32
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda(DE3) using FRET substrate preincubated with enzyme for 15 mins followed by varying concentrations of substrate addition for 15 mins by Cheng-Prusoff plot analysis
- Assay organism: dengue virus type 2
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4858512
- Molecule type: Unknown
- Molecular weight: 571.63
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.75
- LogP: 6.27
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4859856
- Molecule type: Unknown
- Molecular weight: 639.63
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.75
- LogP: 7.29
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK1/cyclin B by MESACUP assay
- Target name: Cyclin-dependent kinase 1/cyclin B1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2ccc3c4cccc(Cl)c4[nH]c3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL272186
- Molecule type: Small molecule
- Molecular weight: 312.76
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.88
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
- Properties:
- ChEMBL ID: CHEMBL280074
- Preferred name: OLOMOUCINE
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 1.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Listeria monocytogenes at 500 ug/disc after 24 hrs by disc diffusion method
- Assay organism: Listeria monocytogenes
- Target name: Listeria monocytogenes
- Target type: ORGANISM
- Target organism: Listeria monocytogenes

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)cc(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1770956
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.39
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)OC(c1ccccc1)c1cc(O)cc(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1770955
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.39
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## 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 HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(Br)c3)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3125813
- Molecule type: Small molecule
- Molecular weight: 601.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 7.95
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22890; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3Cl)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL3125806
- Molecule type: Small molecule
- Molecular weight: 557.18
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 7.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1nc(C(=O)OCCc2c[nH]c3ccccc23)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5425401
- Molecular weight: 397.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.84
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27880; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: O=C(NCCc1c[nH]c2ccccc12)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccc(O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5414865
- Molecular weight: 474.52
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 110.87
- LogP: 5.11
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human RD cells at 500 nM incubated for 24 hrs followed by compound washout measured after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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: CHEMBL90555
- Preferred name: VINCRISTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 824.97
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.17
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.13

## 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: COc1cc(C(=O)c2ccn(-c3cccc(N)c3)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3318100
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.71
- LogP: 3.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FLT3 in human MV4-11 cells harboring FLT3-ITD mutation assessed as reduction in ERK1/2 phosphorylation at T202/Y204 residue at 0.1 uM incubated for 16 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL576982
- Preferred name: QUIZARTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.68
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.16
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Glomerella cingulata at 1 ug/mL by disc diffusion method
- Assay organism: Glomerella cingulata
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]([C@]3(C(=O)O)C[C@H](O)[C@H](O)[C@](C)(CO)O3)CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL223242
- Preferred name: GENTIRIGEOSIDE D
- Molecule type: Small molecule
- Molecular weight: 700.86
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 226.83
- LogP: 0.55
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.17

## 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: CC1(C)O[C@](C(=O)O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)[C@](C)(CO)[C@@H]4CC[C@]23C)C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL387932
- Preferred name: GENTIRIGENIC ACID
- Molecule type: Small molecule
- Molecular weight: 522.72
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 127.45
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Change
- Label type: binary
- Binary semantics: activity
- Assay description: percentage change in plasma glucose concentration of drug treated mice relative to vehicle controls at 100 mg/kg (once daily perorally x 4) in groups of db/db mice; NA= not active
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c(O)c1CSc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL346101
- Molecule type: Small molecule
- Molecular weight: 260.32
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.59
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Change; comment Not Active

## Query Molecule B
- Canonical SMILES: C[n+]1nn(Cc2ccccc2)c([O-])c1Cc1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL158613
- Molecule type: Small molecule
- Molecular weight: 329.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 44.76
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 125 uM NAM
- Assay organism: Homo sapiens
- Target name: Nicotinamide phosphoribosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2391582
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 756; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
- Properties:
- ChEMBL ID: CHEMBL2391568
- Molecule type: Small molecule
- Molecular weight: 402.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.63
- LogP: 1.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ABL2
- Target name: Tyrosine-protein kinase ABL2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HUVEC assessed as cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3827424
- Molecule type: Protein
- Molecular weight: 2110.69
- Heavy atoms: 149
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 25
- TPSA: 934.79
- LogP: -6.27
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3827867
- Molecule type: Protein
- Molecular weight: 2110.69
- Heavy atoms: 149
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 25
- TPSA: 934.79
- LogP: -6.27
- Rotatable bonds: 75
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.72