jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity against CD-1 mouse erythrocytes after 1 hr by spectroscopic method
- Assay organism: Mus musculus
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COC[C@@H](O)[C@@H]1O[C@@H](O[C@@H]2C3=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]5O)[C@H]([C@H](C)/C=C/CC(C)C)[C@@]4(C)CC[C@@H]3[C@@]3(C)CC[C@@H](O)C[C@@H]3[C@@H]2O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4091452
- Molecule type: Small molecule
- Molecular weight: 784.98
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 217.22
- LogP: 1.18
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.12

## 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: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2CC3=C4[C@@H](O)[C@@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)/C=C/[C@@H](C)C(C)C)O[C@H](CO)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4068486
- Molecule type: Small molecule
- Molecular weight: 622.84
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 149.07
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293-A
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cccc(C#Cc2cccc(C#N)c2)n1
- Properties:
- ChEMBL ID: CHEMBL2089177
- Molecule type: Small molecule
- Molecular weight: 246.27
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.75
- LogP: 2.56
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cc1cccc(C#Cc2cc(F)cc(C#N)c2)n1
- Properties:
- ChEMBL ID: CHEMBL1784608
- Molecule type: Small molecule
- Molecular weight: 236.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 36.68
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of CB1 receptor (unknown origin) expressed in HEK293T cell membranes assessed as increase in [3H]CP55,940 binding up to 32 uM by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(O)cc1)Nc1cccc(-c2nccc(N3CCCC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4097003
- Molecule type: Small molecule
- Molecular weight: 375.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.38
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.6

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

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

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc(-c2nccc(N3CCCC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4104729
- Molecule type: Small molecule
- Molecular weight: 403.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.45
- LogP: 4.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV1 harboring reverse transcriptase K103N mutant infected in human MT4 cells assessed as inhibition of viral replication after 72 hrs by HeLa-CD4-LTR-beta-gal assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Cl)c2F)c1
- Properties:
- ChEMBL ID: CHEMBL2180964
- Molecule type: Small molecule
- Molecular weight: 439.66
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.8
- LogP: 5.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Br)c2F)c1
- Properties:
- ChEMBL ID: CHEMBL2180965
- Molecule type: Small molecule
- Molecular weight: 484.11
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.8
- LogP: 5.21
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nnc3sc(CN)cn23)cc1
- Properties:
- ChEMBL ID: CHEMBL3121571
- Molecule type: Small molecule
- Molecular weight: 244.32
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.21
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccc(Cl)cc3)n2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3121572
- Molecule type: Small molecule
- Molecular weight: 556.98
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 171.16
- LogP: 1.49
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Murine polyomavirus LID1 ATCC VR-252 in mouse UC1B cells assessed as reduction of virus-induced cytopathogenicity
- Assay organism: Murine polyomavirus
- Assay cell type: UC1B
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1cc(OCCOCP(=O)(O)O)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL298845
- Molecule type: Small molecule
- Molecular weight: 264.18
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 153.81
- LogP: -0.83
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12100; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Nc1nccc2c1ncn2C[C@@H](CO)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL261691
- Molecule type: Small molecule
- Molecular weight: 302.23
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 143.72
- LogP: -0.47
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Raji cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL1619
- Preferred name: CLADRIBINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.69
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1821968
- Molecule type: Small molecule
- Molecular weight: 800.83
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 166.28
- LogP: 6.04
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of rotenone-induced ATP depletion in human HepG2 cells assessed as rescue of ATP level at 5 uM incubated for 2 hrs in presence of complex III inhibitor antimycin by Celltiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSC1=C(Nc2ccc(F)c(C(F)(F)F)c2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4755150
- Molecule type: Unknown
- Molecular weight: 381.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.17
- LogP: 4.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.77

## 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: COC1=C(Nc2ccc(F)c(C(F)(F)F)c2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4796280
- Molecule type: Unknown
- Molecular weight: 365.28
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 4.19
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human U87MG cells assessed as bright blue nuclear pyknosis at 20 uM by DAPI staining
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/COC(C)=O)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3588939
- Molecule type: Small molecule
- Molecular weight: 264.28
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.2
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.6

## 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@H](C)C(=O)Oc1ccc(/C=C/COC(C)=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3588937
- Molecule type: Small molecule
- Molecular weight: 306.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as decrease in cell viability by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3C[C@@](C)(OC(C)=O)C[C@H](O)[C@]3(OC(C)=O)C[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL3940242
- Molecule type: Small molecule
- Molecular weight: 658.74
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 171.96
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.34

## 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: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3C[C@](C)(O)CC(=O)[C@]3(OC(C)=O)C[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL3986351
- Molecule type: Small molecule
- Molecular weight: 614.69
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 162.73
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant EphA2 by TR-FRET assay
- Target name: Ephrin type-A receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2ncc(C3CC3C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL602472
- Molecule type: Small molecule
- Molecular weight: 419.28
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## 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 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2ncc(/C=C/C(N)=O)cc2c1)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL602471
- Molecule type: Small molecule
- Molecular weight: 405.26
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLT3 ITD mutant (unknown origin) using MBP as substrate incubated for 2 hrs by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL4650283
- Preferred name: FF-10101
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 530.68
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.28
- LogP: 3.13
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3301622
- Preferred name: GILTERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 552.72
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 121.11
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound evaluated for antagonist activity to alpha-1 adrenergic receptor in a competitive assay against norepinephrine in rat vas deferences
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(NCCCNC(=O)c3ccco3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL153204
- Molecule type: Small molecule
- Molecular weight: 371.4
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 124.53
- LogP: 2.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9.77; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: COc1cc2nc(NCCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL153111
- Molecule type: Small molecule
- Molecular weight: 413.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 124.53
- LogP: 3.22
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human H69 cells assessed as cell shrinkage at 6 uM after 48 hrs by acridine orange/ethidium bromide staining-based inverted fluorescence microscopic method
- Assay organism: Homo sapiens
- Assay cell type: NCI-H69
- Target name: NCI-H69
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1cc(C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC)C(=O)N[C@@H](CC(C)C)C(N)=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4175749
- Molecule type: Small molecule
- Molecular weight: 867.11
- Heavy atoms: 64
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 192.24
- LogP: 5.25
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.05

## 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: CCCCn1cc(C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cn(CCCC)c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC)C(=O)N[C@@H](CC(C)C)C(N)=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4167069
- Molecule type: Small molecule
- Molecular weight: 923.22
- Heavy atoms: 68
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 181.38
- LogP: 6.53
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HuH7 cells assessed as effect on cell proliferation at 1 to 10 uM by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)nc(NCCCC(C)Nc2cc(OC)cc3cccnc23)nc1C
- Properties:
- ChEMBL ID: CHEMBL3612290
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.26
- LogP: 4.52
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.35

## 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: COc1cc(NC(C)CCCNc2nc(C)c(C(=O)OC(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL3612295
- Molecule type: Small molecule
- Molecular weight: 558.64
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 141.4
- LogP: 6.17
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0