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: Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs 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: COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2=O)cc1F
- Properties:
- ChEMBL ID: CHEMBL2402989
- Molecule type: Small molecule
- Molecular weight: 372.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2=O)cc1N
- Properties:
- ChEMBL ID: CHEMBL2402976
- Molecule type: Small molecule
- Molecular weight: 369.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.08
- LogP: 2.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from human CB1 receptor membrane fractions
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
- Properties:
- ChEMBL ID: CHEMBL2023047
- Molecule type: Small molecule
- Molecular weight: 464.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 88.4
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 738; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2018656
- Molecule type: Small molecule
- Molecular weight: 402.54
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 88.4
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration of compound against the growth of the L1210 cell line at 48 hr
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCNCCCNCCCNCCCNCC1CC1
- Properties:
- ChEMBL ID: CHEMBL33387
- Molecule type: Small molecule
- Molecular weight: 270.47
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 48.12
- LogP: 0.95
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CCNC[C@@H](O)CNCCCNC[C@H](O)CNCC
- Properties:
- ChEMBL ID: CHEMBL77818
- Molecule type: Small molecule
- Molecular weight: 276.43
- Heavy atoms: 19
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 88.58
- LogP: -1.5
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Helix pomatia beta-mannosidase
- Assay organism: Helix pomatia
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1c2cc(Cl)c3c4c(Oc5ccc(OCc6cn(CCCN7C[C@H](O)[C@@H](O)[C@H](O)[C@H]7CO)nn6)cc5)cc5c6c(cc(Oc7ccc(OCc8cn(CCCN9C[C@H](O)[C@@H](O)[C@H](O)[C@H]9CO)nn8)cc7)c(c7c(Cl)cc(c2c37)C(=O)N1Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)c64)C(=O)N(Cc1cn(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1)C5=O
- Properties:
- ChEMBL ID: CHEMBL5078012
- Molecule type: Unknown
- Molecular weight: 1812.7
- Heavy atoms: 128
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 36
- TPSA: 571.16
- LogP: -1.66
- Rotatable bonds: 34
- Ring count: 17
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL1561
- Preferred name: MIGLITOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 207.23
- Heavy atoms: 14
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: -3.26
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type His-tagged human RET by ADP-Glo assay
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL3735401
- Molecule type: Small molecule
- Molecular weight: 465.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 94.78
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## 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 IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
- Properties:
- ChEMBL ID: CHEMBL3735648
- Molecule type: Small molecule
- Molecular weight: 467.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.12
- LogP: 5.52
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish)
- Assay organism: Raphanus raphanistrum
- Target name: Acetolactate synthase
- Target type: SINGLE PROTEIN
- Target organism: Raphanus raphanistrum

## Reference Molecule A
- Canonical SMILES: CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1903400
- Preferred name: IMAZETHAPYR
- Molecule type: Small molecule
- Molecular weight: 289.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.65
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1353; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1621900
- Preferred name: IMAZAPYR
- Molecule type: Small molecule
- Molecular weight: 261.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.65
- LogP: 1.07
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC4 (unknown origin) incubated for 30 mins by microplate reader assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
- Properties:
- ChEMBL ID: CHEMBL5087773
- Molecule type: Unknown
- Molecular weight: 405.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.62
- LogP: 3.26
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCCNc1nn2c(=O)c3ccccc3nc2c2ccccc12)NO
- Properties:
- ChEMBL ID: CHEMBL5084865
- Molecule type: Unknown
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.62
- LogP: 3.65
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
- Assay organism: Escherichia coli
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3329278
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.12
- LogP: 2.78
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CCNC(=O)Nc1ccc(C(=O)Nc2ccnc(C)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3329285
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.01
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Synergistic cytotoxicity against human SK-MEL-2 cells expressing NRAS mutant assessed as cell growth inhibition measured for 48 hrs in presence of MEK-162 by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-2
- Target name: SK-MEL-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL413
- Preferred name: SIROLIMUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 914.19
- Heavy atoms: 65
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 195.43
- LogP: 6.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.16

## 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: NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL1079175
- Preferred name: MK-2206
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 407.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.07
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse at 300 mg/kg, ip after 4 hrs by scPTZ test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2nc(/C=C/c2cccc(Cl)c2)n1-c1nnc(/C=C/c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL470305
- Molecule type: Small molecule
- Molecular weight: 468.97
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.67
- LogP: 6.23
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL16
- Preferred name: PHENYTOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells at 80 nM after 34 hrs by microfilament disruption assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)C1=O
- Properties:
- ChEMBL ID: CHEMBL452984
- Preferred name: JASPLAKINOLIDE B
- Molecule type: Small molecule
- Molecular weight: 723.66
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 157.9
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1165602
- Preferred name: JASPLAKINOLIDE CA
- Molecule type: Small molecule
- Molecular weight: 725.68
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 161.06
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: INS1
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1NC(=O)c1nnn(-c2ccccc2F)c1C
- Properties:
- ChEMBL ID: CHEMBL3799557
- Molecule type: Small molecule
- Molecular weight: 324.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.8

## 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 EC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COc1ccc(CNc2nc(N3CCCCC3CO)nc3ccccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4468078
- Molecule type: Unknown
- Molecular weight: 408.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 79.74
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida krusei ATCC 27803 at 10 ug/ml after 48 hrs
- Assay organism: Pichia kudriavzevii
- Target name: Pichia kudriavzevii
- Target type: ORGANISM
- Target organism: Pichia kudriavzevii

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1coc(-c2ccccc2)cc1=O
- Properties:
- ChEMBL ID: CHEMBL1910771
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 2.48
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.78

## 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: COC(=O)c1coc(-c2ccccc2)cc1=O
- Properties:
- ChEMBL ID: CHEMBL1910769
- Molecule type: Small molecule
- Molecular weight: 230.22
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human ALMC2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ALMC2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC(C)(P(=O)(OCC[C@@H](C)CCC=C(C)C)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3818825
- Molecule type: Small molecule
- Molecular weight: 806.95
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 149.96
- LogP: 11.65
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC(CC=C(C)C)(P(=O)(OCC[C@@H](C)CCC=C(C)C)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3819059
- Molecule type: Small molecule
- Molecular weight: 861.04
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 149.96
- LogP: 12.99
- Rotatable bonds: 25
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Orthohantavirus hantanense
- Target type: ORGANISM
- Target organism: Orthohantavirus hantanense

## Reference Molecule A
- Canonical SMILES: CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)N/N=C1\C[C@H]3CC[C@]1(C)C3(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL4525896
- Molecule type: Unknown
- Molecular weight: 447.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: CCC12C=CC3(CN(c4ccccc4)C(=O)C3C1C(=O)N/N=C1\C(C)(C)[C@H]3CC[C@]1(C)C3)O2
- Properties:
- ChEMBL ID: CHEMBL4861081
- Molecule type: Unknown
- Molecular weight: 447.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.4