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: Antiproliferative activity against human COLO205 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C1=C/CNCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
- Properties:
- ChEMBL ID: CHEMBL1947162
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 59.07
- LogP: 4.32
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
- Properties:
- ChEMBL ID: CHEMBL1944698
- Preferred name: ZOTIRACICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 372.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.28
- LogP: 4.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OCILY10 cells harboring MYD88 L265P mutant assessed as inhibition of cell growth incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: OCI-Ly10
- Target name: OCI-Ly10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4800281
- Molecule type: Unknown
- Molecular weight: 864.88
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 212.18
- LogP: 4.26
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CCOc1cc2nc(CCC(C)(C)C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)n(C)c2cc1NC(=O)c1cccc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4762348
- Molecule type: Unknown
- Molecular weight: 878.91
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 203.39
- LogP: 4.6
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TRPV1 receptor by calcium influx assay
- Assay organism: Homo sapiens
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)CCc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12
- Properties:
- ChEMBL ID: CHEMBL231535
- Molecule type: Small molecule
- Molecular weight: 459.64
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 73.05
- LogP: 6.38
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.3; units nM; pChEMBL 7.99

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(N2CCCCCCC2)cc1)Nc1cccc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL230998
- Molecule type: Small molecule
- Molecular weight: 388.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.26
- LogP: 5.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine receptor D1
- Assay cell type: LTK
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
- Properties:
- ChEMBL ID: CHEMBL291143
- Molecule type: Small molecule
- Molecular weight: 329.44
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.26
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CCCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL28338
- Preferred name: A-86929
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 315.44
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 52.49
- LogP: 3.66
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARgamma (unknown origin) expressed in HEK293 cells assessed as transcriptional activation at 1 to 25 uM after 40 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL1410398
- Preferred name: PIMARIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.71

## 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: CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL71893
- Preferred name: ABIETIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.76

## 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: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase SIK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cnc(Nc3cccc(OCCN(C)C)n3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
- Properties:
- ChEMBL ID: CHEMBL5407084
- Molecular weight: 521.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 79.82
- LogP: 4.46
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.6; units nM; pChEMBL 8.18

## Query Molecule B
- Canonical SMILES: COc1cc(-c2c(N)ncc3ccccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
- Properties:
- ChEMBL ID: CHEMBL5433420
- Molecular weight: 401.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.45
- LogP: 4.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DSAC inhibitory potency obtained by the conversion of [32P]-ATP to [32P]-cAMP
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1Cc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL302393
- Molecule type: Small molecule
- Molecular weight: 273.76
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 102.33; units nM; pChEMBL 6.99

## Query Molecule B
- Canonical SMILES: CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL303993
- Molecule type: Small molecule
- Molecular weight: 273.76
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human PBMC assessed as down-regulation of CD14 expression at 2 uM after 4 days by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(CP(=O)([O-])O)C(c1ccc(OP(=S)(Oc2ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(CCCC)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=N3)cc2)cc1)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL557146
- Molecule type: Small molecule
- Molecular weight: 6156.63
- Heavy atoms: 372
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 93
- TPSA: 1784.34
- LogP: -47.91
- Rotatable bonds: 150
- Ring count: 19
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.01

## 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: CN(CP(=O)([O-])O)C(c1ccc(OP(=S)(Oc2ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)Oc5ccc(C(N(C)CP(=O)([O-])O)P(=O)([O-])O)cc5)cc4)=N3)cc2)cc1)P(=O)([O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL555839
- Molecule type: Small molecule
- Molecular weight: 5651.65
- Heavy atoms: 336
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 93
- TPSA: 1784.34
- LogP: -61.95
- Rotatable bonds: 114
- Ring count: 19
- Aromatic rings: 18
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sensor loaded biotinylated-LAMP1 binding to Influenza A virus (A/Netherlands/178/1995(H3N2)) H3 hemagglutinin expressed in Influenza virus WU95 in presence of NA inhibitor oseltamivir carboxylate by biolayer interferometric analysis
- Assay organism: Influenza A virus (A/Netherlands/178/1995(H3N2))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCc4cn(CCCC(=O)Nc5cccc(-c6cc(-c7cccc(NC(=O)CCCn8cc(CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO[C@]%11(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%11)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)nn8)c7)cc(-c7cccc(NC(=O)CCCn8cc(CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO[C@]%11(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%11)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)nn8)c7)c6)c5)nn4)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4568176
- Molecule type: Unknown
- Molecular weight: 2699.57
- Heavy atoms: 189
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 63
- TPSA: 1151.67
- LogP: -16.34
- Rotatable bonds: 60
- Ring count: 16
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCc4cn(CCCC(=O)Nc5cccc(-c6cc(-c7cccc(NC(=O)CCCn8cc(CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO[C@]%13(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%13)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9O)nn8)c7)cc(-c7cccc(NC(=O)CCCn8cc(CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO[C@]%13(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O%13)[C@H](O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9O)nn8)c7)c6)c5)nn4)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4468412
- Molecule type: Unknown
- Molecular weight: 3795.58
- Heavy atoms: 264
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 93
- TPSA: 1653.18
- LogP: -28.96
- Rotatable bonds: 81
- Ring count: 22
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ccn1
- Properties:
- ChEMBL ID: CHEMBL3798751
- Molecule type: Small molecule
- Molecular weight: 563.94
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.2
- LogP: 6.15
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1070; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2F)ccn1
- Properties:
- ChEMBL ID: CHEMBL3797614
- Molecule type: Small molecule
- Molecular weight: 527.96
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.2
- LogP: 5.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 at 1 ug/ml after 24 hrs
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL557626
- Molecule type: Small molecule
- Molecular weight: 409.9
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.91
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.38

## 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: Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccc(O)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL563509
- Molecule type: Small molecule
- Molecular weight: 425.9
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.14
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human MDA-MB-231 cells assessed as increase in acetylated alpha-tubulin incubated for 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL28
- Preferred name: APIGENIN
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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)CCCCCOc1cc(O)c2c(=O)cc(-c3ccc(OCCN(C)C)cc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4787504
- Molecule type: Unknown
- Molecular weight: 469.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 98.44
- LogP: 4.22
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as cell destruction at 5 uM incubated for 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(OCC(F)(F)F)C([Se]c1ccccc1)C(=O)Nc1ccnc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5571876
- Molecular weight: 465.76
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 3.85
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## 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: CC(C)(OCC(F)(F)F)C([Se]c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5573587
- Molecular weight: 474.34
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0