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 cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C(C)C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL345375
- Molecule type: Small molecule
- Molecular weight: 397.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.52
- LogP: -0.55
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: Cc1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2375156
- Molecule type: Small molecule
- Molecular weight: 431.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.52
- LogP: -0.14
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 9.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at Gi-coupled mGluR4 (unknown origin) expressed in CHO cells assessed as increase in cAMP accumulation after 1 hr by glosensor based luciferase reporter gene assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## 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[C@@H](COP(=O)(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL284377
- Preferred name: DEXFOSFOSERINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 185.07
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 130.08
- LogP: -1.49
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rat NPFFR2 by radioligand binding assay
- Assay organism: Rattus norvegicus
- Target name: Neuropeptide FF receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=N)N)nc2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL4799458
- Molecule type: Unknown
- Molecular weight: 234.69
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 74.79
- LogP: 2.5
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## 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 Ki; relation =; value 282; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=N)N)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4777535
- Molecule type: Unknown
- Molecular weight: 200.25
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 74.79
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for its receptor affinity from competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL121342
- Molecule type: Small molecule
- Molecular weight: 389.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 4.29
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C(O)CNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL333758
- Molecule type: Small molecule
- Molecular weight: 498.62
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 3.9
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of PCSK9 degradation in human Huh-7 cells assessed as co-localization of PCSK9 and LC3B at 100 nM incubated for 1 hr by fluorescence based imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Proprotein convertase subtilisin/kexin type 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Br)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL5567153
- Molecular weight: 473.95
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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: COc1cc2c(cc1O)C(C)(CC(=O)Nc1nccs1)NCC2
- Properties:
- ChEMBL ID: CHEMBL5568718
- Molecular weight: 333.41
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 83.48
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against wild type Escherichia coli MC4100 after 10 to 12 hrs
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccccc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL602881
- Molecule type: Small molecule
- Molecular weight: 395.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 5.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(CSC3=NC(=O)C(C#N)C(c4ccc(-c5ccccc5)cc4)=N3)cc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL590735
- Molecule type: Small molecule
- Molecular weight: 712.86
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 135.12
- LogP: 8.69
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: TCF4/beta-catenin
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1noc2cc(CCc3nn[nH]n3)ccc12
- Properties:
- ChEMBL ID: CHEMBL3260852
- Molecule type: Small molecule
- Molecular weight: 231.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.72
- LogP: 0.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1350; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2323029
- Molecule type: Small molecule
- Molecular weight: 395.25
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.08
- LogP: 5.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HBL1 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HBL1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2c(n1Cc1cc(OC)c(OC)c(OC)c1)-c1oncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL4755273
- Molecule type: Unknown
- Molecular weight: 426.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.95
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1oncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL4747905
- Molecule type: Unknown
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.72
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional Calcium Flux Assay: For functional assays, HEK293 cells stably expressing recombinant rat mGluR5 were seeded in 384-well plates and dye loaded using Fluo-8. Cells were then washed to remove the un-incorporated dye. Antagonist evaluation was performed following a 15 min incubation of the test compound followed by the addition of submaximal concentration of glutamate. Intracellular calcium ([Ca2+]i) measurements were performed using a fluorometric imaging plate reader (FLIPR, Molecular Devices). The glutamate-evoked increase in [Ca2+]i in the presence of the test compounds was compared to the response to glutamate alone (the positive control). Antagonist inhibition curves were fitted with a 4-parameter logistic equation giving IC50 values, and Hill coefficients using an iterative nonlinear curve fitting algorithm.
- Assay organism: Rattus norvegicus
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(N2CC3CC3(C#Cc3ccccn3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL6017953
- Molecular weight: 294.79
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 3.61
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12; comment 799452

## Query Molecule B
- Canonical SMILES: FC(F)(F)Oc1ccc(N2CC3CC3(C#Cc3ccccn3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5994372
- Molecular weight: 344.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.36
- LogP: 3.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against Src transformed mouse BaF3 cells
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=O)Nc1nc2ccc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cc2s1
- Properties:
- ChEMBL ID: CHEMBL272333
- Molecule type: Small molecule
- Molecular weight: 527.53
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.22
- LogP: 5.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 301; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(NC(=O)OC(C)C)sc2c1
- Properties:
- ChEMBL ID: CHEMBL272740
- Molecule type: Small molecule
- Molecular weight: 556.57
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.42
- LogP: 7.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human BGC823 cells by MTT method
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCSc1ncnc2ccc(I)cc12
- Properties:
- ChEMBL ID: CHEMBL232857
- Molecule type: Small molecule
- Molecular weight: 328.18
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33200; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nnc(Sc3ncnc4c(OC)c(OC)c(OC)cc34)s2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL232855
- Molecule type: Small molecule
- Molecular weight: 502.57
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 106.94
- LogP: 4.35
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL1201752
- Preferred name: IXABEPILONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.71
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.05
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4229009
- Molecule type: Small molecule
- Molecular weight: 475.65
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.72
- LogP: 4.65
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 9.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNA polymerase alpha (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
- Properties:
- ChEMBL ID: CHEMBL29711
- Preferred name: APHIDICOLIN
- Molecule type: Small molecule
- Molecular weight: 338.49
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7170; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL566812
- Molecule type: Small molecule
- Molecular weight: 466.17
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 223.91
- LogP: -0.13
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant full length human His-tagged AKT1 using serine/threonine-06 peptide as substrate at 10 uM incubated for 60 mins in presence of ATP by Z'-LYTE assay
- Assay organism: Homo sapiens
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1ccccc1CSc1ncnc2[nH]cnc12
- Properties:
- ChEMBL ID: CHEMBL4776788
- Molecule type: Unknown
- Molecular weight: 321.2
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## 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: Clc1cccc(CSc2ncnc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4754930
- Molecule type: Unknown
- Molecular weight: 276.75
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human telomeric H21 G4 quadruplex DNA in presence of NaCl assessed as increase in fluorescence intensity at 0.2 uM by fluorescence spectroscopic analysis
- Assay organism: Homo sapiens
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cccc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cc(NC(=O)c4cccn4C)cn3C)cc1C2=O.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4785354
- Molecule type: Unknown
- Molecular weight: 931.92
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 194.43
- LogP: -2.59
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.05

## 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: Cn1cc(NC(=O)c2cccn2C)cc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cccn5C)cn4C)cn3C)cc1C2=O.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4780079
- Molecule type: Unknown
- Molecular weight: 1176.18
- Heavy atoms: 83
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 262.49
- LogP: -1.41
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1