jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Ribosomal protein S6 kinase alpha-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4552180
- Preferred name: BAY-588
- Molecule type: Unknown
- Molecular weight: 527.52
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 102.9
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## 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 % Control; relation =; value 100; units %; comment Not Active
- type % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4098877
- Preferred name: MLi-2
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.16
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction in LPS-induced TNF-alpha level up to 1 uM incubated for 4 hrs prior to 460 nm LED light illumination for 1 hr followed by 6 hrs incubation under dark condition and subsequent LPS-stimulation and measured after 1 hr by ELISA
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccccc2)oc2cc3c(S(=O)(=O)[O-])cccc3cc12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4548775
- Molecule type: Unknown
- Molecular weight: 390.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.64
- LogP: 0.23
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## 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: O=c1c(O)c(-c2ccccc2)oc2cc3ccccc3cc12
- Properties:
- ChEMBL ID: CHEMBL4444942
- Molecule type: Unknown
- Molecular weight: 288.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 4.32
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CDC25B
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1823756
- Molecule type: Small molecule
- Molecular weight: 507.95
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.86
- LogP: 5.4
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13730; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1823755
- Molecule type: Small molecule
- Molecular weight: 491.95
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition against Helicase activity of Japanese encephalitis virus (JEV) in presence of ATP adjusted to 235 uM and 4.7 pM of RNA duplex substrate
- Assay organism: Japanese encephalitis virus
- Target name: Japanese encephalitis virus
- Target type: ORGANISM
- Target organism: Japanese encephalitis virus

## Reference Molecule A
- Canonical SMILES: Nc1nc(=O)c2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2115214
- Molecule type: Small molecule
- Molecular weight: 295.25
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 156.35
- LogP: -2.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: NC1=NC(=O)C2C(N=CN2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2092974
- Molecule type: Small molecule
- Molecular weight: 313.27
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 170.07
- LogP: -4.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Dengue virus 2 NGC infected in african green monkey Vero cells assessed as inhibition of viral yield after 48 hrs
- Assay organism: dengue virus type 2
- Assay cell type: Vero
- Target name: dengue virus type 2
- Target type: ORGANISM
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: C=CCn1c2cc(Cl)ccc2c(=O)c2cccc(OC)c21
- Properties:
- ChEMBL ID: CHEMBL4546393
- Molecule type: Unknown
- Molecular weight: 299.76
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.23
- LogP: 4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: C=CCn1c2ccccc2c(=O)c2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL4448694
- Molecule type: Unknown
- Molecular weight: 269.73
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of neuronal differentiation in human TERA2.cl.SP12 cells assessed as effect on SSEA3 expression at 10 uM after 7 days by flow cytometric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(-c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c(C)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4226854
- Molecule type: Small molecule
- Molecular weight: 433.62
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.19
- LogP: 7.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.4

## 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: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLT3
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
- Properties:
- ChEMBL ID: CHEMBL1945172
- Molecule type: Small molecule
- Molecular weight: 472.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 5.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 970; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: COc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
- Properties:
- ChEMBL ID: CHEMBL1945173
- Molecule type: Small molecule
- Molecular weight: 468.03
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.31
- LogP: 5.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Drug metabolism in Sprague-Dawley rat liver microsomes assessed as hydroxylated product formation after 60 mins by LC-MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@@H]4COC[C@H]3[C@@H](O)C4)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3526617
- Molecule type: Small molecule
- Molecular weight: 504.55
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 137.86
- LogP: 1.75
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3[C@H]4COC[C@@H]3[C@H](O)C4)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3526476
- Molecule type: Small molecule
- Molecular weight: 504.55
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 137.86
- LogP: 1.75
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at rat liver nucleoside kinase assessed as phosphorylation using [gamma-32P]-ATP after 10 to 20 mins
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL477
- Preferred name: ADENOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of N-terminal His6-tagged Escherichia coli PanK1 expressed in Escherichia coli BL21(DE3) cells at >= 100 uM using pantothenate as substrate in presence of ATP by pyruvate kinase/lactate dehydrogenase enzyme coupled assay
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCn1cc(CNC(=O)[C@H](O)C(C)(C)CO)nn1
- Properties:
- ChEMBL ID: CHEMBL3291280
- Molecule type: Small molecule
- Molecular weight: 298.39
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.27
- LogP: 0.46
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.58

## 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: CC(C)(CO)[C@@H](O)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4291270
- Molecule type: Small molecule
- Molecular weight: 205.21
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 106.86
- LogP: -1.43
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antihyperalgesic activity in Wistar albino rat chronic constriction injury-induced neuropathic pain model assessed as attenuation of mechanical pinkprick-induced hyperalgesia up to 2.5 at 100 mg/kg, ip
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1797066
- Molecule type: Small molecule
- Molecular weight: 365.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.97
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## 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: O=C(N/N=C/c1ccc(Br)cc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
- Properties:
- ChEMBL ID: CHEMBL1797067
- Molecule type: Small molecule
- Molecular weight: 414.22
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.74
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Self-aggregating activity of the compound in phosphate buffer at pH 7.4 at 5 to 80 uM by 1D 1H-NMR spectroscopic analysis in absence of Tween 20
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cccc(F)c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL3596399
- Molecule type: Small molecule
- Molecular weight: 242.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.73
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.71

## 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: Cn1cc(-c2ccccc2F)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL3596398
- Molecule type: Small molecule
- Molecular weight: 242.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.73
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Interleukin-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL1370
- Preferred name: BUDESONIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26800; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: O=c1c(CCC(O)c2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
- Properties:
- ChEMBL ID: CHEMBL2377405
- Molecule type: Small molecule
- Molecular weight: 408.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human iNOS expressed in HEK293 cells assessed as inhibition of nitric oxide production after 18 hrs using 2,3-diaminonaphthalene by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL1801058
- Molecule type: Small molecule
- Molecular weight: 355.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.46
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: O=c1cc(Cn2c(CC3CCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1801493
- Molecule type: Small molecule
- Molecular weight: 379.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.68
- LogP: 4.55
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA1535 in presence of S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1c(O)cc(C(=O)O)cc1F
- Properties:
- ChEMBL ID: CHEMBL4746143
- Molecule type: Unknown
- Molecular weight: 171.13
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.81
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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: C[C@H](Oc1cc(C(=O)N[C@H]2CC[C@H](O)CC2)ccc1N)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4787410
- Molecule type: Unknown
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.58
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0