jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Triosephosphate isomerase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(F)cc2)oc2cc(-c3ccoc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5592631
- Molecular weight: 306.29
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.35
- LogP: 4.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5222013
- Molecular weight: 457.47
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.76
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of Nrf2-ARE pathway in human HepG2-ARE-C8 cells at 20 uM measured for 24 hrs by ARE-luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2-ARE-C8
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C(C)(C)C)cc5)CC4)c3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5291348
- Molecular weight: 496.66
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.28
- LogP: 6.7
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.28

## 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: Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5275542
- Molecular weight: 508.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.28
- LogP: 6.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL5399050
- Molecular weight: 401.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.1
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL5429261
- Molecular weight: 396.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.66
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC9 cells assessed as inhibition of cell growth incubated for 72 hrs by celltiter-blue viability assay
- Assay organism: Homo sapiens
- Assay cell type: MRC9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5412725
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.45
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PARP1 by fluorescence based multiwell assay
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.CN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1
- Properties:
- ChEMBL ID: CHEMBL3219283
- Molecule type: Small molecule
- Molecular weight: 355.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.33
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CN(C)Cc1cc2c([nH]c(=O)c3ccccc32)s1.Cl
- Properties:
- ChEMBL ID: CHEMBL3219282
- Molecule type: Small molecule
- Molecular weight: 294.81
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.1
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cells assessed as inhibition of viral surface antigen secretion after 6 days by ELISA
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1652498
- Molecule type: Small molecule
- Molecular weight: 376.24
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74000; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c(CCO)c(-c2ccccc2Cl)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL1652491
- Molecule type: Small molecule
- Molecular weight: 348.23
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 4.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bovine alpha-chymotrypsin at 75 uM pre-incubated for 15 mins before Ala-Ala-Phe-AMC substrate addition and further incubated for 1 hr by fluorimetry
- Assay organism: Bos taurus
- Target name: Chymotrypsinogen A
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL604166
- Preferred name: KALATA B1
- Molecule type: Protein
- Molecular weight: 2841.28
- Heavy atoms: 192
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 46
- TPSA: 1161.59
- LogP: -20.03
- Rotatable bonds: 31
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3581703
- Molecule type: Protein
- Molecular weight: 2906.35
- Heavy atoms: 198
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 45
- TPSA: 1140.08
- LogP: -16.18
- Rotatable bonds: 25
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Leucyl-cystinyl aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@H](C(=O)NCc2ccccc2CC(=O)O)[C@H](C)CC)c1
- Properties:
- ChEMBL ID: CHEMBL355434
- Molecule type: Small molecule
- Molecular weight: 616.76
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 170.85
- LogP: 4.53
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)NCc1ccccc1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL448184
- Molecule type: Small molecule
- Molecular weight: 602.73
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 170.85
- LogP: 3.99
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
- Properties:
- ChEMBL ID: CHEMBL555017
- Preferred name: GAMBOGIC ACID
- Molecule type: Small molecule
- Molecular weight: 628.76
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.36
- LogP: 7.24
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@]431)O[C@]1(C)CCC(=C(C)C)C6C1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1091038
- Molecule type: Small molecule
- Molecular weight: 642.79
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 7.17
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
- Assay organism: Rattus norvegicus
- Target name: GABA B receptor
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.NCC(CC(=O)O)c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL538722
- Molecule type: Small molecule
- Molecular weight: 284.57
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: NCC(CC(=O)O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL701
- Preferred name: BACLOFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 213.66
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of endoplasmic reticulum stress effect in human MCF7 cells assessed as change in EIF-2alpha level at 10 uM incubated for 3 to 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5596875
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 5.62
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## 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: CCc1cc(/C=C/C(=O)O)ccc1Oc1c(C(=O)c2ccccc2CC)cnc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL5596127
- Molecular weight: 467.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.72
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL423542
- Molecule type: Small molecule
- Molecular weight: 359.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.06
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2666; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL16867
- Molecule type: Small molecule
- Molecular weight: 345.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.06
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat liver SCD1 using [3H]-stearoylCoA
- Assay organism: Rattus norvegicus
- Target name: Acyl-CoA desaturase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1ccc(NC(=O)c2ncn(Cc3cccc(C(F)(F)F)c3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL1683588
- Molecule type: Small molecule
- Molecular weight: 350.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.63
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 113; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: Cn1ccc(NC(=O)c2cn(Cc3cccc(Cl)c3)cn2)n1
- Properties:
- ChEMBL ID: CHEMBL1683581
- Molecule type: Small molecule
- Molecular weight: 315.76
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.74
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2030298
- Molecule type: Small molecule
- Molecular weight: 396.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.5

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

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

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2030327
- Molecule type: Small molecule
- Molecular weight: 412.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.21
- LogP: 5.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 5'-AAATTT-3' DNA by surface plasmon resonance-biosensor method
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccccc4)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL1940163
- Molecule type: Small molecule
- Molecular weight: 560.62
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 160.21
- LogP: 1.54
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## 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: CN(C)CCNC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccccc4)cn3C)cn2CCCN)cn1C
- Properties:
- ChEMBL ID: CHEMBL1940164
- Molecule type: Small molecule
- Molecular weight: 603.69
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 186.23
- LogP: 1.35
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0