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: Cytotoxicity against human HepG2 cells assessed as inhibition of cell viability under dark condition incubated for 27 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(OCc4cn(CCC[P+](c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc2)C(I)=C(c2ccccc2)C1=N3
- Properties:
- ChEMBL ID: CHEMBL5395850
- Molecular weight: 1160.67
- Heavy atoms: 73
- Hydrogen bond acceptors: 5
- TPSA: 69.47
- LogP: 12.69
- Rotatable bonds: 14
- Ring count: 12
- Aromatic rings: 9
- Formal charge: 1
- Fraction Csp3: 0.12
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11400; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: Br.COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(OCC(=O)NCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)C(I)=C(c2ccccc2)C1=N3
- Properties:
- ChEMBL ID: CHEMBL5393995
- Molecular weight: 1136.64
- Heavy atoms: 71
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.86
- LogP: 12.01
- Rotatable bonds: 14
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 1
- Fraction Csp3: 0.12
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human renal adenocarcinoma ACHN cells
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
- Properties:
- ChEMBL ID: CHEMBL1554
- Preferred name: DACTINOMYCIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1255.44
- Heavy atoms: 90
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 18
- TPSA: 359.98
- LogP: 0.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=c1cc2oc3ccccc3nc-2c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL151423
- Molecule type: Small molecule
- Molecular weight: 248.24
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.99
- LogP: 2.84
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Noncompetitive inhibition of BuChE (unknown origin) using butyrylthiocholine as substrate by Lineweaver-Burk double reciprocal plot analysis
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2cc(COc3nn(CCN4CCCCC4)c4ccccc34)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL3116286
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.29
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1190; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3116280
- Molecule type: Small molecule
- Molecular weight: 381.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.52
- LogP: 4.74
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2c(Cl)c(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3601279
- Molecule type: Small molecule
- Molecular weight: 422.85
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 130.35
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)OCCCCO[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3601280
- Molecule type: Small molecule
- Molecular weight: 297.26
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 104.97
- LogP: 1.76
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in BALB/c mouse model of LPS-induced acute respiratory distress syndrome assessed as improvement in lung mechanics by measuring respiratory system elastance at 30 mg/kg administered 6 hrs after LPS-stimulation and measured after 24 hrs by forced oscillation technique
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3577778
- Molecule type: Small molecule
- Molecular weight: 326.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## 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=CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL42710
- Preferred name: EUGENOL
- Molecule type: Small molecule
- Max clinical phase: 0.5
- Molecular weight: 164.2
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CLK1
- Target name: Dual specificity protein kinase CLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F)c1ccc(CO)o1
- Properties:
- ChEMBL ID: CHEMBL481968
- Molecule type: Small molecule
- Molecular weight: 559.24
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.16
- LogP: 4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.2

## 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: O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL481969
- Molecule type: Small molecule
- Molecular weight: 651.79
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.93
- LogP: 4.73
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against bloodstream form trypomastigotes of wild type Trypanosoma brucei brucei Lister 427 assessed as reduction in parasite viability by resazurin-based assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: CC(=O)O.Cc1cc(O)cc(O)c1C(=O)NCCCCCCOc1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL5089769
- Molecule type: Unknown
- Molecular weight: 445.52
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 165.96
- LogP: 3.15
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15500; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(O)c1C(=O)NCCCCCCCCCCCCCCOc1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL5092290
- Molecule type: Unknown
- Molecular weight: 480.65
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 102.58
- LogP: 6.77
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL239987
- Molecule type: Small molecule
- Molecular weight: 386.36
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 106.09
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.6; units nM; pChEMBL 7.94

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1N
- Properties:
- ChEMBL ID: CHEMBL240198
- Molecule type: Small molecule
- Molecular weight: 356.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.97
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 10.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of porin expression in BCAEC at EC50 after 48 hrs by Western blot analysis
- Assay organism: Bos taurus
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(C)=O)C2
- Properties:
- ChEMBL ID: CHEMBL2408677
- Preferred name: EPICATECHIN PENTAACETATE
- Molecule type: Small molecule
- Molecular weight: 500.46
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 140.73
- LogP: 3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## 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: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL583912
- Preferred name: (-)-EPICATECHIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnn2c1-c1ccc(CO)cc1N(c1ccc(Cl)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4166455
- Molecule type: Small molecule
- Molecular weight: 340.81
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 3.55
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cc1nnn2c1-c1ccc(C(=O)O)cc1N(c1ccc(Cl)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4166861
- Molecule type: Small molecule
- Molecular weight: 354.8
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.25
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4635134
- Preferred name: GSK620
- Molecule type: Unknown
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.2
- LogP: 1.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(=O)n(Cc2cc(Br)ccc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4637442
- Molecule type: Unknown
- Molecular weight: 339.16
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCCc2nc(C#Cc3ccccc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL252956
- Molecule type: Small molecule
- Molecular weight: 247.3
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 3
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## 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 EC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C1CCCc2ncc(C#Cc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL2408410
- Molecule type: Small molecule
- Molecular weight: 247.3
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 3
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [20-3H]PDBu from GST-tagged mouse PKC-delta C1B domain P11R mutant expressed in Escherichia coli after 2 to 30 mins by polyethylene glycol precipitation assay in presence of phosphatidylserine
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)O1)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL3262941
- Molecule type: Small molecule
- Molecular weight: 616.79
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 125.43
- LogP: 6.16
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL27768
- Molecule type: Small molecule
- Molecular weight: 504.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Affinity towards recombinant Glutathione S-transferase (GST) Enzyme; NA indicates No affinity
- Assay organism: Schistosoma japonicum
- Target name: Glutathione S-transferase kappa 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCC(CS)CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL73361
- Molecule type: Small molecule
- Molecular weight: 262.37
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 2.82
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.4

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)CCCCCC(CS)CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL306054
- Molecule type: Small molecule
- Molecular weight: 276.4
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 3.21
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5207281
- Molecular weight: 541.48
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 205.91
- LogP: 2.12
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 63095.73; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5206565
- Molecular weight: 561.47
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 205.91
- LogP: 2.13
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.4