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 PC3 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3781549
- Molecule type: Small molecule
- Molecular weight: 593.05
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.18
- LogP: 7
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CC(C)(C)C(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3781241
- Molecule type: Small molecule
- Molecular weight: 635.13
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.18
- LogP: 8.03
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane disruption in Staphylococcus aureus ATCC 25923 assessed as appearance of rough membrane at 2 to 4 times MIC measured after 2 to 4 hrs by SEM analysis
- Assay organism: Staphylococcus aureus
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4753210
- Molecule type: Unknown
- Molecular weight: 756.01
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 5
- TPSA: 223.87
- LogP: 5.34
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4749750
- Molecule type: Unknown
- Molecular weight: 697.93
- Heavy atoms: 50
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 6
- TPSA: 269.98
- LogP: 2.1
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Bcl-2-like protein 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Cn1c(=O)c2c(n3nnnc13)-c1ccccc1CC21CCCC1.O=CO
- Properties:
- ChEMBL ID: CHEMBL3185093
- Molecule type: Small molecule
- Molecular weight: 459.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.61
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## 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 IC50; value 20000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=CO.O=c1c2c(n3cnnc3n1Cc1ccc(F)cc1)-c1cc(F)ccc1CC21CCCC1
- Properties:
- ChEMBL ID: CHEMBL3187533
- Molecule type: Small molecule
- Molecular weight: 464.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.49
- LogP: 3.95
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH free radical scavenging activity after 4 hrs
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(CN(C)C)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3098594
- Molecule type: Small molecule
- Molecular weight: 409.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.23
- LogP: 4.21
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29900; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CN(C)Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3098592
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 81
- LogP: 3.9
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antigiardial activity against Giardia duodenalis WB (ATCC 30957) incubated for 3 days by fluorescence method
- Assay organism: Giardia intestinalis
- Target name: Giardia intestinalis
- Target type: ORGANISM
- Target organism: Giardia intestinalis

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
- Properties:
- ChEMBL ID: CHEMBL1220
- Preferred name: TINIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 247.28
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.1
- LogP: 0.53
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.56

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCO
- Properties:
- ChEMBL ID: CHEMBL137
- Preferred name: METRONIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at integrin CD11B/CD18 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Integrin alpha-M/beta-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)O[C@]23CCCO3)C1
- Properties:
- ChEMBL ID: CHEMBL5271349
- Molecular weight: 733.91
- Heavy atoms: 52
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 257.28
- LogP: 0.85
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1
- Properties:
- ChEMBL ID: CHEMBL5278431
- Molecular weight: 824.03
- Heavy atoms: 59
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 243.29
- LogP: 2.69
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.07

## 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: Cell growth inhibition against MES-SA human uterine cancer cells using MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MES-SA/Dx5
- Target name: MES-SA/Dx5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2ccccc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL82914
- Molecule type: Small molecule
- Molecular weight: 287.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.78
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2292; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2cc3c(cc2N)OCO3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL85014
- Molecule type: Small molecule
- Molecular weight: 331.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.24
- LogP: 2.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Lck by HTRF assay
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL405430
- Molecule type: Small molecule
- Molecular weight: 618.74
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.05
- LogP: 4.97
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2ncnc(-n3c(Nc4c(C)cccc4C)nc4ccccc43)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL270692
- Molecule type: Small molecule
- Molecular weight: 497.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.24
- LogP: 5.34
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at RXR (unknown origin) in presence of RAR agonist Am80
- Assay organism: Homo sapiens
- Target name: Retinoid X receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL2321917
- Molecule type: Small molecule
- Molecular weight: 379.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 6.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.14; units nM; pChEMBL 9.85

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1N(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL2325917
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 5.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.89
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OC(C(=O)O)c2ccccc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL280290
- Molecule type: Small molecule
- Molecular weight: 484.38
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.24
- LogP: 6.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL97500
- Molecule type: Small molecule
- Molecular weight: 724.76
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 130.75
- LogP: 6.26
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: RNA-editing ligase 1, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3560570
- Molecule type: Small molecule
- Molecular weight: 381.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 112.48
- LogP: 1.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19721; units nM; pChEMBL 4.71; comment inactive

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)[C@H]4CCC(=O)N4)c3)=NO2)CN1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1531443
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 143.19
- LogP: 1.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of osteogenesis in mouse MC3T3-E1 cells expressing Wnt-luciferase assessed as effect on Wnt pathway at 3 uM for 3 weeks
- Assay organism: Mus musculus
- Assay cell type: MC3T3-E1
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc4ccc(C(=O)Nc5cccnc5)cc4c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL476074
- Molecule type: Small molecule
- Molecular weight: 451.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.57
- LogP: 5.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.35

## 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: COc1cc2nccc(Oc3ccc4nc(NC(=O)c5cccc(C)c5)sc4c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL478904
- Molecule type: Small molecule
- Molecular weight: 471.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 82.57
- LogP: 6.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1095238
- Preferred name: HELLEBRIN
- Molecule type: Small molecule
- Molecular weight: 724.8
- Heavy atoms: 51
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 246.04
- LogP: -0.79
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.13

## 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: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL222863
- Preferred name: OUABAIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 584.66
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 206.6
- LogP: -1.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RNA synthesis in Mycobacterium bovis BCG assessed as inhibition of [3H]uracil incorporation by liquid scintillation counting
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: COCCN(C1CCN(Cc2c(-c3ccccc3)[nH]c3c(C)cccc23)C1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3335464
- Molecule type: Small molecule
- Molecular weight: 441.6
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.64
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=S(=O)(NC1CCN(Cc2ccncc2)CC1)c1ccc(-n2cccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3335466
- Molecule type: Small molecule
- Molecular weight: 397.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.12
- LogP: 2.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc4c(c3)COC4=O)cc2)nc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL5573450
- Molecular weight: 531.57
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.04
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 725; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)CNC2=O
- Properties:
- ChEMBL ID: CHEMBL5573179
- Molecular weight: 516.56
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 133.84
- LogP: 2.1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.59