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 IKK beta
- Assay organism: Homo sapiens
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc(C(C)(C)C)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL381907
- Molecule type: Small molecule
- Molecular weight: 321.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.3
- LogP: 2.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c2c(N)c(C(N)=O)sc2n1
- Properties:
- ChEMBL ID: CHEMBL377085
- Molecule type: Small molecule
- Molecular weight: 221.28
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82
- LogP: 1.59
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza virus neuraminidase A
- Assay organism: unidentified influenza virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCN(C(=O)N1C[C@H](N)[C@H](C(=O)O)[C@@H]1CNC(=O)C(F)(F)F)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3220188
- Molecule type: Small molecule
- Molecular weight: 368.36
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 115.97
- LogP: 0.23
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55
- type IC50; relation =; value 280.54; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: CC(C)N(CCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL3220181
- Molecule type: Small molecule
- Molecular weight: 259.31
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.1
- LogP: -0.85
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha1 adrenergic receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL343822
- Molecule type: Small molecule
- Molecular weight: 412.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.85
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## 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 Ki; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(Cc2c(F)cncc2F)(Cc2c(F)cncc2F)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4471453
- Molecule type: Unknown
- Molecular weight: 448.42
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.85
- LogP: 5.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Kunming mouse assessed as changes in kidney at 1000 mg/kg, po after 14 days
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccc1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4789910
- Molecule type: Unknown
- Molecular weight: 371.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 77.15
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## 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: Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4540796
- Molecule type: Unknown
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U-937 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)N[C@@H]1C(=O)c2nc(N)[nH]c2[C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL5274635
- Molecular weight: 636.31
- Heavy atoms: 37
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 6
- TPSA: 223.45
- LogP: 1.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15720; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: Nc1ncc([C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2C(=O)O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5290930
- Molecular weight: 583.24
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 181.78
- LogP: 2.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antialzheimer activity against AlCl3-induced Alzheimer's disease Wistar albino rat model assessed as downregulation of Tau gene in brain at 10 mg/kg,po for 6 weeks
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cccc(N/C=C/C(=O)c2cc3ccccc3o2)c1
- Properties:
- ChEMBL ID: CHEMBL5633243
- Molecular weight: 305.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.31
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## 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: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]raclopride from rat D2 dopamine receptor expressed in CHOK1 cells after 90 mins by liquid scintillation counter scintillation counter
- Assay organism: Rattus norvegicus
- Assay cell type: CHO-K1
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](N)CSc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216759
- Molecule type: Small molecule
- Molecular weight: 473.42
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.02
- LogP: 3.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN1CCc2cc(SC[C@@H](N)C(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216523
- Molecule type: Small molecule
- Molecular weight: 459.4
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.02
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
- Assay organism: Homo sapiens
- Target name: C-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)C1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4443909
- Molecule type: Unknown
- Molecular weight: 333.82
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18.62; units nM; pChEMBL 7.73
- type Ki; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4513770
- Molecule type: Unknown
- Molecular weight: 327.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Significance
- Label type: binary
- Binary semantics: soluble
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(=O)c2ccccc2)c2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL440286
- Molecule type: Small molecule
- Molecular weight: 552.58
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 8.86
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.14

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

## Reference Molecule A Other ChEMBL Evidence
- type Significance; comment Insoluble

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(C)=O)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL288028
- Molecule type: Small molecule
- Molecular weight: 428.44
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 6.28
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: HD50
- Label type: binary
- Binary semantics: activity
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL414933
- Preferred name: MAGAININ 2
- Molecule type: Protein
- Molecular weight: 2466.94
- Heavy atoms: 174
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 34
- TPSA: 957.13
- LogP: -7.89
- Rotatable bonds: 86
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## 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 HD50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL412927
- Preferred name: MELITTIN
- Molecule type: Protein
- Molecular weight: 2846.51
- Heavy atoms: 201
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1152.34
- LogP: -9.08
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay
- Assay organism: Homo sapiens
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)cnc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1672454
- Molecule type: Small molecule
- Molecular weight: 534.4
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.34
- LogP: 7.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL318457
- Molecule type: Small molecule
- Molecular weight: 542.85
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 8.87
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 integrase strand transfer by biochemical assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL1914460
- Molecule type: Small molecule
- Molecular weight: 506.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.53
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CC(C)n1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc21
- Properties:
- ChEMBL ID: CHEMBL1917873
- Molecule type: Small molecule
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: WD repeat-containing protein 1
- 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 = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 81.7; units nM; pChEMBL 7.09

## 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: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human PBMC assessed as down-regulation of CD14 expression at 20 uM after 4 days by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(CP(=O)([O-])O)C(c1ccc(OP(=S)(Oc2ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=N3)cc2)cc1)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL557146
- Molecule type: Small molecule
- Molecular weight: 6156.63
- Heavy atoms: 372
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 93
- TPSA: 1784.34
- LogP: -47.91
- Rotatable bonds: 150
- Ring count: 19
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.01

## 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=CCN(CP(=O)([O-])O)C(c1ccc(OP(=S)(Oc2ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CC=C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=N3)cc2)cc1)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL564592
- Molecule type: Small molecule
- Molecular weight: 5964.11
- Heavy atoms: 360
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 93
- TPSA: 1784.34
- LogP: -55.28
- Rotatable bonds: 138
- Ring count: 19
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1