jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL207305
- Molecule type: Small molecule
- Molecular weight: 449.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.78
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

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

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

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL208009
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.58
- LogP: 2.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: H5N1 subtype
- Target type: ORGANISM
- Target organism: H5N1 subtype

## Reference Molecule A
- Canonical SMILES: CC(C)N1CC[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2Cl)[C@H](F)C1
- Properties:
- ChEMBL ID: CHEMBL4450131
- Molecule type: Unknown
- Molecular weight: 366.79
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N(CCCC(=O)N1CCNCC1)C(=N)N
- Properties:
- ChEMBL ID: CHEMBL1165529
- Molecule type: Small molecule
- Molecular weight: 486.53
- Heavy atoms: 34
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 221.77
- LogP: -3.65
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity was evaluated against human cervix carcinoma cell line HeLa.
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nnn3c4ccccc4c(N=O)c3c2c1
- Properties:
- ChEMBL ID: CHEMBL86345
- Molecule type: Small molecule
- Molecular weight: 262.27
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.62
- LogP: 3.74
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: O=Nc1c2ccccc2n2nnc3cc(Cl)ccc3c12
- Properties:
- ChEMBL ID: CHEMBL87814
- Molecule type: Small molecule
- Molecular weight: 282.69
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.62
- LogP: 4.09
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human MARK3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: MAP/microtubule affinity-regulating kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 409.23; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WRL68 cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WRL68
- Target name: WRL68
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CCC(=O)OCO/[N+]([O-])=N/N2CCCCC2)C(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4164406
- Molecule type: Small molecule
- Molecular weight: 417.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 131.57
- LogP: 2.66
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28210; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: CC1=C(CCC(=O)OCO/[N+]([O-])=N/N2CCOCC2)C(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4169764
- Molecule type: Small molecule
- Molecular weight: 419.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 140.8
- LogP: 1.51
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse 3T3L1 cells up to 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c(Cc2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O)c1O
- Properties:
- ChEMBL ID: CHEMBL4067236
- Molecule type: Small molecule
- Molecular weight: 560.56
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 195.98
- LogP: 4.55
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.13

## 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=C(CCc1ccc(O)cc1)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c(Cc2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C(=O)CCc3ccc(O)cc3)c2O)c1O
- Properties:
- ChEMBL ID: CHEMBL4078162
- Molecule type: Small molecule
- Molecular weight: 884.84
- Heavy atoms: 63
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 20
- TPSA: 354.28
- LogP: -0.5
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length C-terminal His-tagged human HDAC2 expressed in baculovirus expression system using fluorogenic substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCC(=O)NCCc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL3086768
- Molecule type: Small molecule
- Molecular weight: 250.3
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 1.02
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCOC(=O)NCCCC(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3086767
- Molecule type: Small molecule
- Molecular weight: 278.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 1.87
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Retinoblastoma Binding Protein 9 (RBBP9): Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1515, AID1537, AID1790, AID2299] Panel member name: Panel member description: RBBP9 IC50 Gel-based ABPP Assay
- Target name: Serine hydrolase RBBP9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(=NOC(=O)/C=C/c2ccccc2)C=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL1092115
- Molecule type: Small molecule
- Molecular weight: 281.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.73
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## 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; relation =; value 1200000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
- Properties:
- ChEMBL ID: CHEMBL1092816
- Molecule type: Small molecule
- Molecular weight: 285.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.96
- LogP: 2.68
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified rat brain casein kinase II
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCC(n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL52654
- Molecule type: Small molecule
- Molecular weight: 424.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91000; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus EMRSA-16 after 18 hrs by MTT assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL520535
- Preferred name: CAMPESTEROL
- Molecule type: Small molecule
- Molecular weight: 400.69
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL221542
- Preferred name: BETA-SITOSTEROL
- Molecule type: Small molecule
- Molecular weight: 414.72
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro anticancer activity against 11 NCI NSCLC cell lines; inactive
- Assay cell type: NSCLC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CSC(=O)NCCCl
- Properties:
- ChEMBL ID: CHEMBL37201
- Molecule type: Small molecule
- Molecular weight: 225.7
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 1.23
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.57

## 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=C(NCCCl)SCCO
- Properties:
- ChEMBL ID: CHEMBL39738
- Molecule type: Small molecule
- Molecular weight: 183.66
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 0.66
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human EPHB2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Ephrin type-B receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 2935.44; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calcium (Ca2+) oscillations in Swiss-Webster mouse neocortical neurons at 10 uM by Fluo-3 dye based fluorimetric assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL1822612
- Preferred name: ETHYL TUMONOATE A
- Molecule type: Small molecule
- Molecular weight: 367.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 3.84
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.34

## 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: CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL526297
- Preferred name: TUMONOIC ACID G
- Molecule type: Small molecule
- Molecular weight: 469.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.21
- LogP: 4.34
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Trichophyton mentagrophytes IFM 40996
- Assay organism: Trichophyton mentagrophytes
- Target name: Trichophyton mentagrophytes
- Target type: ORGANISM
- Target organism: Trichophyton mentagrophytes

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4166031
- Molecule type: Small molecule
- Molecular weight: 790.36
- Heavy atoms: 55
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 279.73
- LogP: -0.38
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.13

## 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@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4170514
- Molecule type: Small molecule
- Molecular weight: 774.36
- Heavy atoms: 54
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 259.5
- LogP: 0.65
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against PDE1 from cerebral cortex
- Assay tissue: Cerebral cortex
- Target name: Phosphodiesterase 1
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1cnc2c1c1nccn1c(=O)n2CCC
- Properties:
- ChEMBL ID: CHEMBL109574
- Molecule type: Small molecule
- Molecular weight: 259.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.12
- LogP: 1.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CCCn1cnc2c1n(CCC)c(=O)n1ccnc21
- Properties:
- ChEMBL ID: CHEMBL326464
- Molecule type: Small molecule
- Molecular weight: 259.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.12
- LogP: 1.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.4