jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Persicaria lapathifolia
- Target type: ORGANISM
- Target organism: Persicaria lapathifolia

## Reference Molecule A
- Canonical SMILES: Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1I
- Properties:
- ChEMBL ID: CHEMBL2287926
- Molecule type: Small molecule
- Molecular weight: 440.16
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.57
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## 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: CCc1ccccc1N(C)C(=O)COc1onc(C(F)(F)F)c1C
- Properties:
- ChEMBL ID: CHEMBL2287919
- Molecule type: Small molecule
- Molecular weight: 342.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.57
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1 in human NIH3T3 cells by radiometric histone deacetylation assay
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL430060
- Preferred name: APICIDIN
- Molecule type: Protein
- Molecular weight: 623.8
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.84
- LogP: 3.07
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardioprotective activity in merino sheep ischemia/reperfusion injury model assessed as decrease in infarct size at 6.6 mg/kg, iv administered as bolus dose at 10 mins prior to reperfusion measured 3 hrs post-reperfusion by triphenyltetrazolium chloride staining
- Assay organism: Ovis aries
- Target name: Ovis aries
- Target type: ORGANISM
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3219851
- Molecule type: Small molecule
- Molecular weight: 398.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.27
- LogP: 3.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## 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: O=c1c(OP(=O)([O-])[O-])c(-c2ccc(O)cc2)oc2ccccc12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3219850
- Molecule type: Small molecule
- Molecular weight: 378.18
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 122.86
- LogP: -4.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in pH 7.4 phosphate buffer assessed as compound decomposition measured up to 25 mins by UV-Vis spectroscopy
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4539831
- Molecule type: Unknown
- Molecular weight: 495.53
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 100.6
- LogP: 3.89
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
- Assay organism: Mus musculus
- Assay cell type: Jurkat
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)nc3)nc(C(F)(F)F)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3234579
- Molecule type: Small molecule
- Molecular weight: 488.52
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 101.28
- LogP: 1.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.63

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3234575
- Molecule type: Small molecule
- Molecular weight: 487.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.39
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MALME-3M cells assessed as effect on cell growth at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: Malme-3M
- Target name: Malme-3M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C/C1=C/NCc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4642299
- Molecule type: Unknown
- Molecular weight: 473.19
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: C[n+]1ccccc1C(=O)NCc1ccc(Cl)cc1Cl.[I-]
- Properties:
- ChEMBL ID: CHEMBL4642721
- Molecule type: Unknown
- Molecular weight: 423.08
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.98
- LogP: -0.25
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in ICR mouse primary peritoneal macrophages assessed as downregulation of LPS-induced IL-6 mRNA expression at 10 uM incubated for 2 hrs prior to LPS-challenge measured after 6 hrs by RT-qPCR analysis
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage cell
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL130639
- Molecule type: Small molecule
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## 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: COc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL285901
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 3.67
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells after 120 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL672
- Preferred name: FENOFIBRATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 360.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1448
- Preferred name: NICLOSAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.12
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(nc([S+]([O-])CCc3ccc(Br)cc3)n2C)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL2206099
- Molecule type: Small molecule
- Molecular weight: 425.31
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 84.88
- LogP: 1.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57300; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2c(nc(SCc3cccc(Cl)c3)n2C)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL2206105
- Molecule type: Small molecule
- Molecular weight: 350.83
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.82
- LogP: 1.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human IMPDH
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1csc([C@@H]2O[C@H](CSSC[C@H]3O[C@@H](c4nc(C(N)=O)cs4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL550645
- Molecule type: Small molecule
- Molecular weight: 550.66
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 211.34
- LogP: -0.8
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL561654
- Molecule type: Small molecule
- Molecular weight: 564.61
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 238.62
- LogP: -1.55
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
- Target name: Mitogen-activated protein kinase kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
- Properties:
- ChEMBL ID: CHEMBL38380
- Preferred name: FASUDIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 291.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## 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 Ki; relation >; value 3981.07; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Clc1cc2nn[nH]c2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1996923
- Molecule type: Small molecule
- Molecular weight: 188.02
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 2.26
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal truncated form of phosphorylated LCK P233M/C224D mutant (unknown origin) assessed as reduction in NADH oxidation using poly(E4Y1) as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3923888
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.6
- LogP: 5.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3952496
- Molecule type: Small molecule
- Molecular weight: 444.49
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition concentration against rat acetylcholinesterase
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CCCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL110268
- Molecule type: Small molecule
- Molecular weight: 425.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 5.15
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## 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: O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL323420
- Molecule type: Small molecule
- Molecular weight: 362.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against L1210:RD1694 cell growth
- Assay organism: Mus musculus
- Assay cell type: L1210 (RD1694)
- Target name: L1210 (RD1694)
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL170789
- Molecule type: Small molecule
- Molecular weight: 719.63
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 256.65
- LogP: 2.31
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL355543
- Molecule type: Small molecule
- Molecular weight: 605.6
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 219.35
- LogP: 1.68
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
- Assay organism: Cavia porcellus
- Assay cell type: Ventricular myocyte
- Target name: Potassium voltage-gated channel subfamily KQT member 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
- Properties:
- ChEMBL ID: CHEMBL475723
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.68
- LogP: 2.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL473496
- Molecule type: Small molecule
- Molecular weight: 433.94
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.69
- LogP: 2.12
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.14