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: Cytotoxicity against CHO-K1 cells upto 30 uM incubated for 20 hrs by non-radioactive LDH assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-K1
- Target name: CHO-K1
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: [O-][n+]1cc(O)cc(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5404956
- Molecular weight: 365.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 47.17
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## 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-][n+]1cc(O)cc(CCCc2ccc(Cl)c(C(F)(F)F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5395893
- Molecular weight: 331.72
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 47.17
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: KATO III stomach cancer cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)ncn2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5403145
- Molecular weight: 899.79
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 198.95
- LogP: 5.18
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.18

## 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: NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5598396
- Molecular weight: 470.48
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 133.44
- LogP: 2.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DHPS in Klebsiella pneumoniae assessed as antibacterial activity by measuring inhibition zone at 5 mg/mL incubated for 24 hrs by disk diffusion method
- Assay organism: Klebsiella pneumoniae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN/C(SC)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4649381
- Molecule type: Unknown
- Molecular weight: 421.5
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 137.12
- LogP: 2.35
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.46

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCS/C(NC12CC3CC(CC(C3)C1)C2)=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4632452
- Molecule type: Unknown
- Molecular weight: 555.73
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 137.12
- LogP: 5.08
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against EGFR-driven human NCI-H1975 cells assessed as inhibition of cell proliferation measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCNC(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5589978
- Molecular weight: 812.72
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 193.3
- LogP: 5.96
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2239; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3828009
- Preferred name: LY-2874455
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 444.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protection against LPS-induced cytotoxicity in mouse RAW264.7 cells assessed as cell viability at 0.1 to 100 uM pretreated for 1 hr before LPS challenge measured after 24 hrs by MTT assay
- 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: COc1cc(C(C)=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL346919
- Preferred name: APOCYNIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 166.18
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.6
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## 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: COc1cc(C(C)=O)cc(CNc2cc(C(C)=O)cc(OC)c2O)c1O
- Properties:
- ChEMBL ID: CHEMBL1796058
- Molecule type: Small molecule
- Molecular weight: 359.38
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.09
- LogP: 3.13
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans at 50 ug/disk by standard disk assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/Cc1nc[nH]c1CCN.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL517845
- Preferred name: OCEANAPAMINE
- Molecule type: Small molecule
- Molecular weight: 429.53
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 92
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.52

## 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=C1CCCC(C)(C)[C@H]1CC/C(C)=C/Cc1ncn2c1CCNC2=O
- Properties:
- ChEMBL ID: CHEMBL479916
- Molecule type: Small molecule
- Molecular weight: 341.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset of inhibition of electrically stimulated contraction
- Assay organism: Cavia porcellus
- Assay tissue: Trachea
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3290991
- Molecule type: Small molecule
- Molecular weight: 422.53
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 93.98
- LogP: 3.89
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 199.53; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1263
- Preferred name: SALMETEROL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 81.95
- LogP: 4.11
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV13B infected in human H9 cells assessed as p24 level incubated for 7 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: H9
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(O)cc1NC(=O)c1c(N)cccc1Sc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4852742
- Molecule type: Unknown
- Molecular weight: 411.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.72
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)c2c(N)cccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4858657
- Molecule type: Unknown
- Molecular weight: 457.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 150.86
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
- Assay organism: Staphylococcus aureus
- Target name: DnaC helicase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: Cn1c(SCc2cc(=O)oc3cc(O)c(O)cc23)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL549285
- Molecule type: Small molecule
- Molecular weight: 354.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.49
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## 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: Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL554576
- Molecule type: Small molecule
- Molecular weight: 208.24
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 2.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for dopamine D3 receptor
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL537183
- Molecule type: Small molecule
- Molecular weight: 382.31
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.92
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 172.4; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: Cl.O=C(CCCN1C2CCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL553327
- Molecule type: Small molecule
- Molecular weight: 403.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.73
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of ATGL expression level in C57BL/6 mouse adipose tissue at 80 mg/kg, po administered for 7 days
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCn1cnc2ccc(NC(=O)Nc3cccc(C(C)=O)c3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5418941
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.32
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## 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: COCCn1c(=O)c2cc(NC(=O)Nc3cccc(C(C)=O)c3)ccc2n(CCN2CCCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5430559
- Molecular weight: 507.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.67
- LogP: 3.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hsp90 in human SKBR3 cells assessed as Her2 degradation after 24 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCCO)nn1
- Properties:
- ChEMBL ID: CHEMBL1213898
- Molecule type: Small molecule
- Molecular weight: 533.41
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 139.02
- LogP: 2.66
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCCc1cn(CCOCCOCCOCCOCCOCCn2cc(CCCn3c(Sc4cc5c(cc4Br)OCO5)nc4c(N)ncnc43)nn2)nn1
- Properties:
- ChEMBL ID: CHEMBL1213892
- Molecule type: Small molecule
- Molecular weight: 1196.97
- Heavy atoms: 75
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 23
- TPSA: 283.73
- LogP: 5.65
- Rotatable bonds: 30
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4296720
- Molecule type: Small molecule
- Molecular weight: 445.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.59
- LogP: 3.81
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 492.4; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: C[C@@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4296739
- Molecule type: Small molecule
- Molecular weight: 489.44
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 76.82
- LogP: 3.56
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Zinc finger CCCH domain-containing protein 11A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 3880.71; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length his-tagged IRAK4 expressed in insect cells using KKARFSRFAGSSPSQSSMVAR as peptide substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nn([C@H]3CC[C@H](n4ccnc4C(C)O)CC3)cc2cc1C(=O)Nc1cccn(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5412221
- Molecular weight: 490.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.2
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: COc1cc2nn([C@H]3CC[C@]4(CC3)COC(=O)N4C)cc2cc1C(=O)Nc1cccn(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5421046
- Molecular weight: 465.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.69
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.4