jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Replicon Assay: To measure cell-based anti-HCV activity of selected compounds of the present invention, replicon cells were seeded at 5000 cells/well in 96-well collagen I-coated Nunc plates in the presence of the test compound. Various concentrations of test compound, typically in 10 serial 2-fold dilutions, were added to the assay mixture, with the starting concentration ranging from 250 μM to 1 μM. The final concentration of dimethylsulfoxide was 0.5%, fetal bovine serum was 5%, in the assay media. Cells were harvested on day 3 by the addition of 1× cell lysis buffer (Ambion cat #8721). The replicon RNA level was measured using real time PCR (Taqman assay). The amplicon was located in 5B. The PCR primers were: 5B.2F, ATGGACAGGCGCCCTGA (SEQ ID. NO. 1); 5B.2R, TTGATGGGCAGCTTGGTTTC (SEQ ID. NO. 2); the probe sequence was FAM-labeled CACGCCATGCGCTGCGG (SEQ ID. NO. 3). GAPDH RNA was used as endogenous control and was amplified in the same reaction as NS5B (multiplex PCR) using primers and VIC-labeled probe recommended by the manufacturer (PE Applied Biosystem). The real-time RT-PCR reactions were run on ABI PRISM 7900HT Sequence Detection System using the following program: 48° C. for 30 minutes, 95° C. for 10 minutes, 40 cycles of 95° C. for 15 sec, 60° C. for 1 minute.
- Target name: RNA-directed RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(O)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4113679
- Molecule type: Small molecule
- Molecular weight: 273.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -0.81
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 38000; units nM; pChEMBL 4.42; comment 417224

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)[C@H](C)NP(=O)(Oc1cccc2ccccc12)O[C@H](C)[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3917174
- Molecule type: Small molecule
- Molecular weight: 604.6
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 184.46
- LogP: 2.9
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus epidermidis ATCC 12228 at >128 ug/ml by 2-fold serial dilution method
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
- Properties:
- ChEMBL ID: CHEMBL334918
- Preferred name: MAACKIAIN
- Molecule type: Small molecule
- Molecular weight: 284.27
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.73
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## 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)=CCOc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4213050
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 5.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT1080 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@@H]2CC/C(C=O)=C\C1
- Properties:
- ChEMBL ID: CHEMBL4636878
- Molecule type: Unknown
- Molecular weight: 400.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.9
- LogP: 5.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.19

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

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

## Query Molecule B
- Canonical SMILES: C=C(I)CC[C@H]1O[C@@]1(C)[C@@H](/C=C/[C@](C)(CC=O)CCC=C(C)C)OC(=O)C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4648040
- Molecule type: Unknown
- Molecular weight: 528.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.9
- LogP: 6.65
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells assessed as cell growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1C)c1ccccc1n2CC(O)CN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5174999
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 40.87
- LogP: 2.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3990; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CCN1CCN(CC(O)Cn2c3ccccc3c3cc(C)c(OC)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5177088
- Molecular weight: 381.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 40.87
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
- Properties:
- ChEMBL ID: CHEMBL256471
- Molecule type: Small molecule
- Molecular weight: 454.63
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 72.87
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 79.43; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CCc1nc2cc3c(c(C)c2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
- Properties:
- ChEMBL ID: CHEMBL401752
- Molecule type: Small molecule
- Molecular weight: 526.71
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.87
- LogP: 5.93
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in gram seed germination assessed as seedling length
- Assay organism: Cicer arietinum
- Target name: Cicer arietinum
- Target type: ORGANISM
- Target organism: Cicer arietinum

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[Se]c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3263304
- Molecule type: Small molecule
- Molecular weight: 293.16
- Heavy atoms: 15
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.2
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## 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)OP(=O)(OC(C)C)[Se]c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3263307
- Molecule type: Small molecule
- Molecular weight: 321.22
- Heavy atoms: 17
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.97
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ANO1 (unknown origin) expressed in FRT cells assessed as reduction in ATP-induced chloride current after 20 mins by electrophysiological assay
- Assay organism: Homo sapiens
- Target name: Anoctamin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccc1OC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4445544
- Molecule type: Unknown
- Molecular weight: 386.76
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: COc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1C
- Properties:
- ChEMBL ID: CHEMBL4080525
- Molecule type: Small molecule
- Molecular weight: 332.79
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-migratory activity against human MDA-MB-231 cells assessed as cell migration at 10 uM after 12 hrs by scratch wound-healing 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: CCn1c2ccccc2c2cc(C(=O)Nc3cccnc3N3CCOCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4217596
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCn1c2ccccc2c2cc(NC(=O)c3cccnc3N3CCOCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4204325
- Molecule type: Small molecule
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Phosphodiesterase type 1
- Target name: Phosphodiesterase 1
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1csc(NC(=O)c2cccc3ccccc23)n1)NO
- Properties:
- ChEMBL ID: CHEMBL365147
- Molecule type: Small molecule
- Molecular weight: 327.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.32
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N(C)CCCCCCCCC(N)=O)n1
- Properties:
- ChEMBL ID: CHEMBL187382
- Molecule type: Small molecule
- Molecular weight: 483.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.82
- LogP: 4.42
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sodium/glucose cotransporter 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL1829088
- Molecule type: Small molecule
- Molecular weight: 457.39
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 90.15
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.4; units nM; pChEMBL 7.91

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](c2cc(Cc3ccc(OC4CCCC4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1830350
- Molecule type: Small molecule
- Molecular weight: 454.97
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 99.38
- LogP: 2.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK9/Cyclin T1 (unknown origin) by radiometric assay
- Assay organism: Homo sapiens
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1
- Properties:
- ChEMBL ID: CHEMBL3087439
- Molecule type: Small molecule
- Molecular weight: 484.61
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 127.14
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CNc1nc(C)c(-c2nc(Nc3cc(C(=O)N4CCN(C)CC4)ccc3Cl)ncc2C#N)s1
- Properties:
- ChEMBL ID: CHEMBL3087435
- Molecule type: Small molecule
- Molecular weight: 483
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 110.07
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ditolyguanidine from sigma2 receptor in rat liver membranes
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: FCCOCCOCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2314426
- Molecule type: Small molecule
- Molecular weight: 460.55
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 52.63
- LogP: 3.11
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- 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 Ki; relation =; value 1420; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: FCCOCCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2314425
- Molecule type: Small molecule
- Molecular weight: 416.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 43.4
- LogP: 3.1
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1773910
- Preferred name: DIDEMNIDINE A
- Molecule type: Small molecule
- Molecular weight: 544.45
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.61
- LogP: 2.45
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL1773914
- Molecule type: Small molecule
- Molecular weight: 495.42
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.32
- LogP: 3.51
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN2CCc3cc(OC)ccc3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2172343
- Molecule type: Small molecule
- Molecular weight: 297.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## 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: O=C1C=CC[C@@H]([C@H]2C[C@@H]2c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL4070592
- Molecule type: Small molecule
- Molecular weight: 214.26
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mu-calpain in human SH-SY5Y cells assessed as reduction in tau phosphorylation by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4740912
- Molecule type: Unknown
- Molecular weight: 306.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: COc1cc(/C=C/C=C/C(=O)c2ccc(O)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4756611
- Molecule type: Unknown
- Molecular weight: 296.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1