jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human BKCA alpha/beta1 channel expressed in HEK293 cells assessed as increase of rubidium efflux after 10 mins in presence paxilline
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Calcium-activated potassium channel alpha/beta 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
- Properties:
- ChEMBL ID: CHEMBL384903
- Molecule type: Small molecule
- Molecular weight: 362.23
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.02
- LogP: 4.06
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## 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: O=C(Nc1cc(Cl)ccc1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL506149
- Molecule type: Small molecule
- Molecular weight: 247.68
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as cell survival after 24 hrs by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(C(CNCCCCCCNCCCCCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2398522
- Molecule type: Small molecule
- Molecular weight: 759.22
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 48.12
- LogP: 12.03
- Rotatable bonds: 35
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL55587
- Molecule type: Small molecule
- Molecular weight: 639.03
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 66.58
- LogP: 8.78
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged c-RAF (306 to 648 residues) Y340D/Y341D mutant expressed in baculovirus expression system using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
- Assay organism: Homo sapiens
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: S=C(Nc1ccccc1)N1N=C(c2ccc(OCc3ccccc3)cc2)CC1c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4294787
- Molecule type: Small molecule
- Molecular weight: 521.64
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.32
- LogP: 6.58
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3150; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: S=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL4290513
- Molecule type: Small molecule
- Molecular weight: 494.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.09
- LogP: 5.77
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Marburgvirus Angola infected in human Huh-7 cells assessed as inhibition of viral replication
- Assay organism: Marburgvirus
- Assay cell type: Huh-7
- Target name: Marburgvirus
- Target type: ORGANISM
- Target organism: Marburgvirus

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2c(C(=O)N3CCC(N(C)C)CC3)cc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5591328
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.71
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4290; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(=O)c1cc2occc2n1Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5583881
- Molecular weight: 345.83
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.41
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of TLR4 signaling in human HEK293 cells assessed as IL-8 expression level at 10 to 25 uM incubated for 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(=O)[C@H](CS[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21)NC(=O)CCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5407281
- Molecular weight: 657.96
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 148.43
- LogP: 5.41
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.08

## 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: CCCCCCCCCCCCNC(=O)[C@H](CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21)NC(=O)CCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5396813
- Molecular weight: 641.89
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 157.66
- LogP: 4.69
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Influenza A virus (A/Puerto Rico/8/1934(H1N1)) PR8 hemagglutinin-1 by biolayer interferometry analysis
- Assay organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(CSc2ccc3ccccc3c2)n(C)c2cc(Br)c(O)cc12
- Properties:
- ChEMBL ID: CHEMBL4072849
- Molecule type: Small molecule
- Molecular weight: 470.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.46
- LogP: 6.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.28

## 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 Kd; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(CSc2cccc(O)c2)n(C)c2cc(Br)c(O)cc12
- Properties:
- ChEMBL ID: CHEMBL4083290
- Molecule type: Small molecule
- Molecular weight: 436.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.69
- LogP: 4.82
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antihyperglycemic activity in Wistar rat assessed as reduction in postprandial blood glucose rise at 100 mg/kg, po by carbohydrate tolerance test
- Assay organism: Rattus norvegicus
- Assay tissue: Blood
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)NC(CC(=O)c1ccc(Br)cc1)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL451656
- Molecule type: Small molecule
- Molecular weight: 360.25
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.21
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant NAAA expressed in human HEK293 cells assessed as conversion of [1,2-14C]palmitoylethanolamine to [1,2-14C]ethanolamine at 50 uM by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: N-acylethanolamine-hydrolyzing acid amidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL591592
- Preferred name: CYCLOPENTYL HEPTADECANOATE
- Molecule type: Small molecule
- Molecular weight: 338.58
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 7.34
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.22

## 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: CCCCCCCCCCCCCCCCNC(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL590823
- Molecule type: Small molecule
- Molecular weight: 375.6
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 6.91
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA-2 by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCOc1ccc(S(N)(=O)=O)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3359172
- Molecule type: Small molecule
- Molecular weight: 372.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 132.71
- LogP: 1.48
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.8; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc2c(-c3ccc(NC(=S)NCCCOc4ccc(S(N)(=O)=O)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3359178
- Molecule type: Small molecule
- Molecular weight: 710.28
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 150.14
- LogP: 1.41
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of acetylcholinesterase in Torpedo californica
- Assay organism: Torpedo californica
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Torpedo californica

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL153934
- Molecule type: Small molecule
- Molecular weight: 467.74
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.37
- LogP: 6.09
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL357551
- Molecule type: Small molecule
- Molecular weight: 439.69
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.37
- LogP: 5.31
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Jurkat cells assessed as appearance of apoptotic bodies at 0.5 uM measured after 24 hrs by Hoechst 33342/propidium iodide staining based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## 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: Cc1c(C(=O)Nc2ccc(SC#N)cc2)nnn1-c1ccc(C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5201663
- Molecular weight: 377.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.6
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ASGPR assessed as equilibrium dissociation constant by surface plasmon resonance spectroscopy
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1n1cc(COC(=O)C[C@H]2C[C@@H](CCn3c(-c4ccc(F)cc4)c(-c4ccccc4)c(C(=O)Nc4ccccc4)c3C(C)C)OC(C)(C)O2)nn1
- Properties:
- ChEMBL ID: CHEMBL5270381
- Molecular weight: 882.99
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 208.52
- LogP: 5.48
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.15; units nM; pChEMBL 9.82

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OCCn2cc(COC(=O)C[C@H]3C[C@@H](CCn4c(-c5ccc(F)cc5)c(-c5ccccc5)c(C(=O)Nc5ccccc5)c4C(C)C)OC(C)(C)O3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4455828
- Molecule type: Unknown
- Molecular weight: 927.04
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 217.75
- LogP: 5.32
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to N-terminal His6-tagged human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells assessed as induction of HSQC shift at 5 mM by 1H-15 N HSQC-TROSY NMR spectroscopy
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase SETDB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)NCc1ccccc1-n1c(C)nnc1C
- Properties:
- ChEMBL ID: CHEMBL4539467
- Molecule type: Unknown
- Molecular weight: 259.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.84
- LogP: 1.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.87

## 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: Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4453131
- Molecule type: Unknown
- Molecular weight: 280.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.88
- LogP: 0.93
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL2401986
- Molecule type: Small molecule
- Molecular weight: 376.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
- Properties:
- ChEMBL ID: CHEMBL2401983
- Molecule type: Small molecule
- Molecular weight: 410.93
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 5.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-glycemic activity in C57 mouse assessed as reduction in blood glucose excursion measured for 120 mins by IPGTT
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1
- Properties:
- ChEMBL ID: CHEMBL4764485
- Molecule type: Unknown
- Molecular weight: 479.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.43
- LogP: 5.43
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.39

## 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: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1829174
- Preferred name: FASIGLIFAM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 524.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.13
- LogP: 5.31
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1