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: Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhibition of p24 production after 4 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)n1-c1cccc(-c2nnn[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL1917735
- Molecule type: Small molecule
- Molecular weight: 486.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.7
- LogP: 4.72
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(=Cc1cc(C)n(-c2cccc(-c3nnn[nH]3)c2)c1C)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL1917569
- Molecule type: Small molecule
- Molecular weight: 409.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.99
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](CCc3ccccc3)cc1C(N)=O)C2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4173313
- Molecule type: Small molecule
- Molecular weight: 511.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.5
- LogP: -0.07
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 896; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCC(Cc1cc[n+](CC3CCCCC3)cc1C(C)=O)C2=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL4176179
- Molecule type: Small molecule
- Molecular weight: 533.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.25
- LogP: 1.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
- Assay organism: Homo sapiens
- Assay cell type: colon
- Target name: Caspase-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2noc(-c3occc3Br)n2)nc1
- Properties:
- ChEMBL ID: CHEMBL192517
- Molecule type: Small molecule
- Molecular weight: 326.54
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.95
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)ccc1-c1noc(-c2sccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL191081
- Molecule type: Small molecule
- Molecular weight: 311.19
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.92
- LogP: 5.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5440901
- Molecular weight: 309.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## 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 Ki; relation =; value 10.3; units nM; pChEMBL 7.99

## Query Molecule B
- Canonical SMILES: c1ccc(Nc2ccc(OCCCN3CCCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5413694
- Molecular weight: 310.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BxPC-3 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: BXPC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)[C@@H](NC(=O)COC(=O)CC(C)SC[C@@H](NC(C)=O)C(=O)OC)CCc1cc(OC)c(OC)c(OC)c1-2
- Properties:
- ChEMBL ID: CHEMBL4789567
- Molecule type: Unknown
- Molecular weight: 660.74
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 164.79
- LogP: 3
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: C=CC(=O)NCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21
- Properties:
- ChEMBL ID: CHEMBL4740897
- Molecule type: Unknown
- Molecular weight: 468.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.19
- LogP: 2.57
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as ferric ion reducing activity by measuring trolox equivalents after 40 mins by FRAP assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCC[Te]c1ccc(C(C)N)cc1
- Properties:
- ChEMBL ID: CHEMBL4447378
- Molecule type: Unknown
- Molecular weight: 304.89
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.25
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## 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(=N\O)c1ccc([Te]CCCO)cc1
- Properties:
- ChEMBL ID: CHEMBL4454968
- Molecule type: Unknown
- Molecular weight: 320.85
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.82
- LogP: 1.01
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: C[C@H](C1CCCCC1)N(C)C(=O)c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL425113
- Molecule type: Small molecule
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.1
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: NCC1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL120154
- Molecule type: Small molecule
- Molecular weight: 332.79
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.79
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine the inhibition constants (Ki) of Examples 1-508, compounds were diluted serially in DMSO and added to 50 uL kinase reactions containing 1.5 nM JAK1, 0.2 nM purified JAK2 or 1 nM purified TYK2 enzyme, 100 mM Hepes pH7.2, 0.01% Brij-35, 1.5 uM peptide substrate, 25 uM ATP, 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22Â° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 uL of an EDTA containing solution (100 mM Hepes pH 7.2, 0.01% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM.
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cc(Cl)ccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3667510
- Molecule type: Small molecule
- Molecular weight: 387.23
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.11
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 104; units nM; pChEMBL 6.98; comment 295030

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1cnn2cccnc12
- Properties:
- ChEMBL ID: CHEMBL3667513
- Molecule type: Small molecule
- Molecular weight: 338.76
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.11
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length recombinant human His-tagged IRAK4 expressed in baculovirus expression system by Z'-LYTE assay
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
- Properties:
- ChEMBL ID: CHEMBL4552628
- Molecule type: Unknown
- Molecular weight: 425.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.31
- LogP: 3.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4568087
- Molecule type: Unknown
- Molecular weight: 421.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.13
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human MDA-MB-231 cells assessed as accumulation of cells at G2/M phase at 2 uM incubated for 3 days by PI staining based flow cytometric analysis
- 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: COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL5558410
- Molecular weight: 754.24
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 152.29
- LogP: 6.72
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## 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: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## 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: Cytotoxicity against human A549 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL84
- Preferred name: TOPOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.89
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 112; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CC[C@@]1(OC(=O)CN/C(Cc2ccc(OC)cc2)=N/S(=O)(=O)c2ccc(C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL4090791
- Molecule type: Small molecule
- Molecular weight: 724.77
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 155.25
- LogP: 4.71
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antistress activity in Swiss albino mouse assessed as reversal of immobilization stress-induced decrease in locomotor activity at 2 mg/kg, ip administered 60 mins before stress induction measured every 5 mins by actophotometer test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL12
- Preferred name: DIAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 284.75
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## 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: O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1947007
- Molecule type: Small molecule
- Molecular weight: 420.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Mucor hiemalis DSM 2656 by serial dilution method
- Assay organism: Mucor hiemalis
- Target name: Mucor hiemalis
- Target type: ORGANISM
- Target organism: Mucor hiemalis

## Reference Molecule A
- Canonical SMILES: CC1=C/[C@H](O)[C@H](O)\C=C/C=C/C=C/C=C\C=C/[C@H](C)CNC(=O)\C=C/C=C/1
- Properties:
- ChEMBL ID: CHEMBL4543978
- Molecule type: Unknown
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 3.31
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.62

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C1=C/C=C/C(C)=C/C=C/C=C\C=C/[C@H](C)CNC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C\C=C/[C@H](C)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL4438906
- Molecule type: Unknown
- Molecular weight: 538.78
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 7.74
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in nude mouse xenografted with human MGC-803 cells assessed as morphological changes in liver at 8 mg/kg, ip administrated every other day for 21 days
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL5275285
- Molecular weight: 723.7
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 198.01
- LogP: 2.96
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL43482
- Preferred name: MITONAFIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.76
- LogP: 1.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1