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 CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2407897
- Molecule type: Small molecule
- Molecular weight: 420.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.43

## 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: O=C1Nc2ccc(F)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCOCC4)cc3)n[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3353356
- Molecule type: Small molecule
- Molecular weight: 494.57
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.25
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against bFGF-stimulated BBEC by Coulter particle counter method
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL4581459
- Molecule type: Unknown
- Molecular weight: 448.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 190.28
- LogP: -0.24
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Top1 assessed as suppression of supercoiled pBR322 DNA relaxation measuring appearance of short DNA fragments at 100 uM incubated for 15 mins by electrophoresis method
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccc(N)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL2171765
- Molecule type: Small molecule
- Molecular weight: 334.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 85.59
- LogP: 2.6
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL2171812
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.57
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Artificial HSP60-like chaperone activity assessed as prevention of citrate synthase thermal aggregation
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
- Properties:
- ChEMBL ID: CHEMBL1230813
- Preferred name: ALFADEX
- Molecule type: Oligosaccharide
- Max clinical phase: 2
- Molecular weight: 972.85
- Heavy atoms: 66
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 30
- TPSA: 474.9
- LogP: -13.05
- Rotatable bonds: 6
- Ring count: 22
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.12

## 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: OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
- Properties:
- ChEMBL ID: CHEMBL415690
- Preferred name: BETADEX
- Molecule type: Oligosaccharide
- Max clinical phase: 3
- Molecular weight: 1134.99
- Heavy atoms: 77
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 35
- TPSA: 554.05
- LogP: -15.23
- Rotatable bonds: 7
- Ring count: 21
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Psychosine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2cc(-c3csc(NC(=O)c4ccc(-c5ccccc5F)o4)n3)ccc2N1
- Properties:
- ChEMBL ID: CHEMBL5665423
- Molecular weight: 433.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.23
- LogP: 5.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## 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: Cc1nc(-c2ncccn2)sc1C(=O)O[C@@H](c1ccccc1)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL5665395
- Molecular weight: 388.45
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.86
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCCS(=O)(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL5192983
- Molecular weight: 683.96
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 143.73
- LogP: 5.29
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.27

## 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: CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CC(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL4587232
- Molecule type: Unknown
- Molecular weight: 869.04
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 223.63
- LogP: 3.05
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RNA-dependent DNA polymerase activity of wild type N-terminal His6x-tagged HIV 1 reverse transcriptase p66/p51 expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccc3)c2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2147023
- Molecule type: Small molecule
- Molecular weight: 399.89
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.39
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.1; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(N)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL2147022
- Molecule type: Small molecule
- Molecular weight: 355.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.3
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]5-HT uptake at human SERT expressed in HEK293 cells preincubated for 10 mins prior to substrate addition measured after 4 mins by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCC=C1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL629
- Preferred name: AMITRIPTYLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 277.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 549.54; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CN1Cc2c(N)cccc2C(c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL273575
- Preferred name: NOMIFENSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 238.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.26
- LogP: 2.85
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GO/LDHA in hyperoxaluric-primary hepatocyte isolated from Agxt1 knockdown PH1 C57BL/6 mouse measured at 48 hrs in the presence of 5 mM glycolate
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C#CCNCc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N
- Properties:
- ChEMBL ID: CHEMBL5190607
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 117.7
- LogP: 2.24
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccco3)o2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5177237
- Molecular weight: 504.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.29
- LogP: 6.49
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(Cc1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1089542
- Molecule type: Small molecule
- Molecular weight: 421.59
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 85.45
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22.4; units nM; pChEMBL 7.65

## Query Molecule B
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL596
- Preferred name: FENTANYL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 336.48
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as reduction in enzyme activity
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3358176
- Molecule type: Small molecule
- Molecular weight: 467.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human His6 tagged Max (160 residues) homodimer binding to HEX labeled E-box-containing DNA after 90 mins by electrophoretic mobility shift assay
- Assay organism: Homo sapiens
- Target name: Myc proto-oncogene protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(/C=C2\SC(=S)N(CN3CCCCC3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4093899
- Molecule type: Small molecule
- Molecular weight: 346.52
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## 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: CCc1ccc(/C=C2\SC(=S)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL443375
- Molecule type: Small molecule
- Molecular weight: 249.36
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.1
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of STAT3 dimerization in human MDA-MB-231 cells assessed as down-regulation of survivin protein expression at 0.1 to 100 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL392556
- Molecule type: Small molecule
- Molecular weight: 503.45
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 186.05
- LogP: 1.99
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## 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: COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)cc1)NC(=O)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4581020
- Molecule type: Unknown
- Molecular weight: 756.79
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 182.15
- LogP: 6.25
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of RPS6KA1 degradation in human KARPAS299 cells at 0.01 to 1 uM after 16 hrs by immunoblot method
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4213986
- Molecule type: Small molecule
- Molecular weight: 1002.59
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 239.59
- LogP: 5.74
- Rotatable bonds: 22
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- 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: COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4217325
- Molecule type: Small molecule
- Molecular weight: 961.5
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 242.83
- LogP: 3.59
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 1747.2; units nM; pChEMBL 5.76; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL312394
- Preferred name: GLYCYCLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 296.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.9