jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2337843
- Molecule type: Unknown
- Molecular weight: 1749.09
- Heavy atoms: 128
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 437.22
- LogP: 8.26
- Rotatable bonds: 53
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20.2; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2337845
- Molecule type: Unknown
- Molecular weight: 1975.41
- Heavy atoms: 144
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 19
- TPSA: 495.42
- LogP: 9.61
- Rotatable bonds: 65
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against c-Jun N-terminal kinase 3
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL194806
- Molecule type: Small molecule
- Molecular weight: 445.95
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 81.84
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: O=C(NCCCN1CCOCC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL198687
- Molecule type: Small molecule
- Molecular weight: 490.01
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 5.08
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against human Enterovirus 71 BrCr infected in human RD cells assessed as reduction of virus induced cytopathic effect incubated for 3 days by MTS assay
- Assay organism: Enterovirus A71
- Assay cell type: RD
- Target name: Enterovirus A71
- Target type: ORGANISM
- Target organism: Enterovirus A71

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL20210
- Preferred name: RUPINTRIVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 598.67
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 156.7
- LogP: 2.82
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.21

## 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 EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5399680
- Molecular weight: 619.02
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 160.72
- LogP: 2.05
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human muscarinic M1 receptor
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C(Cc1ccccc1)c1ccccc1)N1CCN(CC(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL2164893
- Molecule type: Small molecule
- Molecular weight: 376.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## 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: CN1CCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2164907
- Molecule type: Small molecule
- Molecular weight: 308.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human H460 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2nc3ccc(C(=N)NC(C)C)cc3s2)n1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL514148
- Molecule type: Small molecule
- Molecular weight: 398.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.69
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Cc1cccnc1Nc1nc2ccc(C(=N)NC(C)C)cc2s1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL473789
- Molecule type: Small molecule
- Molecular weight: 398.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.69
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CRTh2 in human RBC assessed as inhibition of PGD2-induced eosinophil shape change
- Assay organism: Homo sapiens
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3099133
- Molecule type: Small molecule
- Molecular weight: 446.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.26
- LogP: 4.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c(-c2ccccc2)nn1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3099118
- Molecule type: Small molecule
- Molecular weight: 464.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.26
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the ability to block cleavage of HIV-1 gag polyprotein using [35S]methionine-labeled ligand
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)(C)O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL431831
- Molecule type: Small molecule
- Molecular weight: 622.81
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.47
- LogP: 5.52
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## 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 IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
- Properties:
- ChEMBL ID: CHEMBL21145
- Preferred name: DMP-323
- Molecule type: Small molecule
- Molecular weight: 566.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.47
- LogP: 4.05
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain tubulin polymerisation preincubated for 15 mins followed by GTP addition and measured for 20 mins by turbidimetry based spectrophotometric method
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C\c2ccc(OC)c(OC(C)(C)c3ccc([N+](=O)[O-])s3)c2OC(C)C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4635992
- Molecule type: Unknown
- Molecular weight: 543.64
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 98.52
- LogP: 6.96
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as Cu2+ chelating activity at 5 uM
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1CC/C=C(\C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1762125
- Preferred name: LOBOCOMPACTOL A
- Molecule type: Small molecule
- Molecular weight: 320.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.92
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.76

## 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: C=C(CC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C
- Properties:
- ChEMBL ID: CHEMBL497527
- Molecule type: Small molecule
- Molecular weight: 430.67
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EZH2 Y614F mutant (unknown origin) at 10 nM by AlphaLlSA assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EZH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3414621
- Preferred name: TAZEMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 572.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.9
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## 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: C=CC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5408309
- Molecular weight: 556.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.53
- LogP: 5.34
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human EGFR L858R at 10 uM using poly[Glu:Tyr] (4:1) as substrate measured after 40 mins in presence of [gamma-33P]ATP by radiometric assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)/C=C1\Nc2cc(C#N)ccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4776996
- Molecule type: Unknown
- Molecular weight: 319.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.22
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## 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: N#Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4795574
- Molecule type: Unknown
- Molecular weight: 339.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.99
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human mu-kappa opioid receptor expressed in HEK cells assessed as induction of intracellular calcium release by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Opioid receptors; mu & kappa
- Target type: SELECTIVITY GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1nccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2069638
- Molecule type: Small molecule
- Molecular weight: 497.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.92
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.51

## 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[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL495058
- Molecule type: Small molecule
- Molecular weight: 496.61
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.03
- LogP: 3.91
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 female mouse assessed as effect on serum biochemistry administered in diet measured after prolonged compound treatment
- Assay organism: Mus musculus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)c1no[n+]([O-])c1C(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3896970
- Molecule type: Small molecule
- Molecular weight: 254.29
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.11
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.59

## 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: O=C(c1ccccc1)c1no[n+]([O-])c1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3959118
- Molecule type: Small molecule
- Molecular weight: 294.27
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.11
- LogP: 1.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 5A, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1095574
- Molecule type: Small molecule
- Molecular weight: 254.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## 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 Ki; relation =; value 970; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL457076
- Preferred name: BENZYL FERULATE
- Molecule type: Small molecule
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.16
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for EGFR(L858R) kinase domain
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL483321
- Preferred name: CP-724714
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 469.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.26
- LogP: 4.95
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.57