jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to gankyrin (unknown origin) assessed as increase in melting temperature at 300 uM by thermal shift assay
- Assay organism: Homo sapiens
- Target name: 26S proteasome non-ATPase regulatory subunit 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(I)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4799564
- Molecule type: Unknown
- Molecular weight: 499.33
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.31
- LogP: 3.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.27

## 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: N#Cc1cccc(-n2cc(CCCOS(=O)(=O)c3ccc(I)cc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4781777
- Molecule type: Unknown
- Molecular weight: 494.31
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 97.87
- LogP: 3.08
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at PARG (unknown origin)
- Assay organism: Homo sapiens
- Target name: Poly(ADP-ribose) glycohydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4287730
- Molecule type: Small molecule
- Molecular weight: 323.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.17
- LogP: 0.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.87

## 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 EC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1
- Properties:
- ChEMBL ID: CHEMBL4290954
- Molecule type: Small molecule
- Molecular weight: 460.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.06
- LogP: 2.22
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- 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

## 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=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL126077
- Preferred name: INDIRUBIN-3-MONOXIME
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.24
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human beta-catenin R469A mutant/human wild-type Tcf4 interaction after 1.5 hrs by FP competitive inhibition assay
- Assay organism: Homo sapiens
- Target name: Catenin beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nonc1NC(=O)Cn1c2ccccc2c2nc3nonc3nc21
- Properties:
- ChEMBL ID: CHEMBL3589019
- Molecule type: Small molecule
- Molecular weight: 351.29
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 163.67
- LogP: 0.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 88000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21
- Properties:
- ChEMBL ID: CHEMBL3589012
- Molecule type: Small molecule
- Molecular weight: 349.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 171.1
- LogP: 0.14
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MDA-MB-231 cells assessed as increase in caspase 3/7 activity up to 500 nM incubated for 48 hrs by caspase glo 3/7 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4537122
- Molecule type: Unknown
- Molecular weight: 1391.78
- Heavy atoms: 102
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 281.29
- LogP: 9.52
- Rotatable bonds: 31
- Ring count: 11
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## 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(CC(=O)N(CCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)CC(N)=O)C(=O)CN(CCC)C(=O)CN(CCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4560834
- Molecule type: Unknown
- Molecular weight: 966.05
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 226.9
- LogP: 1.11
- Rotatable bonds: 31
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc(N2C(=O)CSC2c2c(C)cccc2F)n1
- Properties:
- ChEMBL ID: CHEMBL359315
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.2
- LogP: 3.62
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2850; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: c1ccc2[nH]c(-c3cscn3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL625
- Preferred name: THIABENDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 201.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Hepatitis B virus
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](OCP(=O)(O)O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5425806
- Molecular weight: 362.24
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 180.02
- LogP: -2.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.37

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

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

## Query Molecule B
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](CO)[C@H](OCP(=O)(O)O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5436734
- Molecular weight: 338.21
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 171.31
- LogP: -2.69
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL2385489
- Molecule type: Small molecule
- Molecular weight: 342.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.17
- LogP: 0.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## 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: O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL2385493
- Molecule type: Small molecule
- Molecular weight: 295.77
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.68
- LogP: 1.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment incubated for 1 hr by HTRF-FRET assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4168496
- Molecule type: Small molecule
- Molecular weight: 515.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.36
- LogP: 4.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4163193
- Molecule type: Small molecule
- Molecular weight: 566.58
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 138.25
- LogP: 4.23
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BT-16 cells assessed as reduction in cell viability incubated for 72 hrs by PrestoBlue reagent based cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: BT-16
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2c(Cl)ccc(Cl)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5201756
- Molecular weight: 391.3
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 4.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1960; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(F)cc1)c1cc2c(F)cc(F)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5195215
- Molecular weight: 304.27
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 22Rv1 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: CWR22R
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cl)c(Nc2cccc(-c3nc4ccccc4s3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4648538
- Molecule type: Unknown
- Molecular weight: 366.87
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 34.15
- LogP: 6.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: c1ccc(Nc2cccc(-c3nc4ccccc4s3)c2)nc1
- Properties:
- ChEMBL ID: CHEMBL4647441
- Molecule type: Unknown
- Molecular weight: 303.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.81
- LogP: 5.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human kappa-opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding for 1 hr by liquid scintillation counting analysis
- 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: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cccc4ccccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL2322561
- Molecule type: Small molecule
- Molecular weight: 479.62
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 87.38
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL3634248
- Molecule type: Small molecule
- Molecular weight: 428.58
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 4.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulatory activity in ICR mouse macrophage assessed as induction of phagocytic activity measuring MIP-1beta secretion at 50 uM after 2 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: Macrophage
- Target name: Macrophage
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@H](CCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2312790
- Molecule type: Unknown
- Molecular weight: 1299.99
- Heavy atoms: 91
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 242.13
- LogP: 16.8
- Rotatable bonds: 64
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.02

## 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: CCCCCCCCCCCCCCC[C@@H](OC)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@H](CCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2312791
- Molecule type: Unknown
- Molecular weight: 1328.04
- Heavy atoms: 93
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 220.13
- LogP: 18.11
- Rotatable bonds: 66
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PDE4B catalytic domain using cAMP/cGMP substrate
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(=O)[nH]n2)c2cc(C(C)C)nn12
- Properties:
- ChEMBL ID: CHEMBL1779444
- Molecule type: Small molecule
- Molecular weight: 284.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2580; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: CC12CCc3nn4ccccc4c3C1=NNC(=O)C2
- Properties:
- ChEMBL ID: CHEMBL1779431
- Molecule type: Small molecule
- Molecular weight: 254.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.76
- LogP: 1.51
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccc(OCCN2CCN(Cc3c(F)cccc3F)CC2)cc1)c1nc(Cl)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3785303
- Molecule type: Small molecule
- Molecular weight: 524.02
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 44.73
- LogP: 5.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6350; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CN(c1ccc(OCCN2CCN(Cc3ccc(F)c(F)c3)CC2)cc1)c1nc(Cl)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3786356
- Molecule type: Small molecule
- Molecular weight: 524.02
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 44.73
- LogP: 5.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.81