jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Pseudomonas aeruginosa PqsD at 20 uM by surface plasmon resonance analysis in absence of ACoA
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL2413690
- Molecule type: Small molecule
- Molecular weight: 455.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## 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: CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL2413697
- Molecule type: Small molecule
- Molecular weight: 452.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 4.33
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL1991188
- Molecule type: Small molecule
- Molecular weight: 380.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.69

## 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 Ki; relation >; value 2511.89; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(Br)cc1O
- Properties:
- ChEMBL ID: CHEMBL1994241
- Molecule type: Small molecule
- Molecular weight: 370.21
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.93
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Ramos cells expressing MYD88 mutant assessed as cell killing measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Ramos
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4782804
- Molecule type: Unknown
- Molecular weight: 452.47
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 128.87
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1790; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4790193
- Molecule type: Unknown
- Molecular weight: 509.57
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.11
- LogP: 4.03
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: GABA-A receptor; alpha-2/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1644825
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.16
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 65; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: Cc1ccc2[nH]c(=O)n3c(=O)n(-c4ccccc4)nc3c2c1
- Properties:
- ChEMBL ID: CHEMBL1644823
- Molecule type: Small molecule
- Molecular weight: 292.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.16
- LogP: 1.64
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH free radical scavenging after 20 mins by UV-Vis spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13500; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: Cl.O=C(CN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL4285906
- Molecule type: Small molecule
- Molecular weight: 379.93
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-ischemic activity against in Langendorff perfused Wistar rat heart assessed as reduction in ischemia-induced left ventricular tissue injury at 40 mg/kg, ip by morphological analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Heart
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(CN2CC3(CC(C)(C)Oc4ccccc43)OC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL583962
- Molecule type: Small molecule
- Molecular weight: 380.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 4.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## 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: CC(=O)Nc1ccc(CN2CC3(CC(C)(C)Oc4ccccc43)OCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL374085
- Molecule type: Small molecule
- Molecular weight: 394.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2315819
- Molecule type: Small molecule
- Molecular weight: 418.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 4.58
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 135; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: N[C@@H](CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL2315821
- Molecule type: Small molecule
- Molecular weight: 481.47
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.23
- LogP: 5.82
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SH-SY5Y cells assessed as survival after 48 hrs by MTS reduction assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL518800
- Molecule type: Small molecule
- Molecular weight: 431.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.78
- LogP: 4.26
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)Nc1nc(Nc2ccccc2-c2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL487637
- Molecule type: Small molecule
- Molecular weight: 416.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Yersinia enterocolitica recombinant PBGS expressed in Escherichia coli using 5-ALA as substrate at 533 uM
- Assay organism: Yersinia enterocolitica
- Target name: Delta-aminolevulinic acid dehydratase
- Target type: SINGLE PROTEIN
- Target organism: Yersinia enterocolitica W22703

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)ncn2Cc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3287364
- Molecule type: Small molecule
- Molecular weight: 320.27
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(c1)ncn2Cc1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3287365
- Molecule type: Small molecule
- Molecular weight: 320.27
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PAK1 assessed as phosphorylation FRET peptide substrate measured after 60 mins
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCCCCNC(=O)N4CC[C@H](NC5=Nc6cc(F)ccc6N(CC(F)F)c6ccc(Cl)cc65)C4)c3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5281068
- Molecular weight: 835.33
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 146.76
- LogP: 6.84
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 233; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)N1CC[C@@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
- Properties:
- ChEMBL ID: CHEMBL5274607
- Molecular weight: 479.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.97
- LogP: 5.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SK-MEL-5 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-5
- Target name: SK-MEL-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])/C=C/c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL231045
- Molecule type: Small molecule
- Molecular weight: 165.15
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.37
- LogP: 1.64
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/[N+](=O)[O-])c(OC)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL607525
- Molecule type: Small molecule
- Molecular weight: 269.25
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.06
- LogP: 1.97
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI resistant wild type HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1c(C(C#N)c2ccccc2C(F)(F)F)nc(SC(C)C)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5204500
- Molecular weight: 367.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2610; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1c(C(C#N)c2ccc(C(F)(F)F)cc2)nc(SC(C)C)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5208866
- Molecular weight: 367.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant human CYP7B1 by spectrophotometric titration method
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 7B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(cnnc3P(=O)(Nc3ccccc3)Nc3ccccc3)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5574167
- Molecular weight: 552.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.98
- LogP: 7.06
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.33

## 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[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(cnnc3P(=O)(c3ccccc3)c3ccccc3)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5562724
- Molecular weight: 522.63
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 5.66
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MFC
- Label type: binary
- Binary semantics: activity
- Assay description: Fungicidal activity against Candida parapsilosis MTCC 1744 incubated for 24 hrs followed by transfer of microbial suspension to Sabouraud dextrose agar plates and measured after 24 hrs post transfer
- Assay organism: Candida parapsilosis
- Target name: Candida parapsilosis
- Target type: ORGANISM
- Target organism: Candida parapsilosis

## Reference Molecule A
- Canonical SMILES: CCCNC(=O)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4226617
- Molecule type: Small molecule
- Molecular weight: 436.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.77
- LogP: 5.52
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## 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 MFC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NCCO)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4224974
- Molecule type: Small molecule
- Molecular weight: 438.41
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as formation of compound-Fe3+ complex by measuring free calcein level at 10 uM irradiated with UVA for 15 secs measured after 1 hr by fluorescence-based microplate assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=O)c1ccncc1)c1ccccc1OC(=O)/C=C/c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3628946
- Molecule type: Small molecule
- Molecular weight: 417.42
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.11
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.19

## 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\NC(=O)c1ccncc1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL2261891
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 1.94
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1