jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae at 50 ug/well after 24 hrs by agar well diffusion method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(c3ccccc3)C(c3ccc(C4C(S(=O)(=O)c5ccccc5)C(c5ccc(OC)cc5)=NN4c4ccccc4)cc3)C2S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3113651
- Molecule type: Small molecule
- Molecular weight: 859.04
- Heavy atoms: 62
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 117.94
- LogP: 9.32
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.12

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NN(c3ccccc3)C(c3ccc(C4C(S(=O)(=O)c5ccc(C)cc5)C(c5ccc(OC)cc5)=NN4c4ccccc4)cc3)C2S(=O)(=O)c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3113653
- Molecule type: Small molecule
- Molecular weight: 887.1
- Heavy atoms: 64
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 117.94
- LogP: 9.94
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1c(/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL2088268
- Molecule type: Small molecule
- Molecular weight: 291.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.29
- LogP: 3.24
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31260; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL5288150
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.75
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Huh-7 cells incubated for 3 days by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CN(C)C)C(=O)NCc1c[nH]c2cc(Cl)c(OCc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL5619545
- Molecular weight: 397.91
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 4.13
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: N#C/C(=C\c1c[nH]c2cc(Cl)c(OCc3ccc4ccccc4c3)cc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5619044
- Molecular weight: 401.85
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 91.9
- LogP: 4.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells incubated for 3 days 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: CN1CCN(c2cccc(N/C=C3\C(=O)Nc4ccc(NC(=O)c5c(F)cccc5F)cc43)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4080534
- Molecule type: Small molecule
- Molecular weight: 489.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 76.71
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4750; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL216543
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 2.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Homeodomain-interacting protein kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1721885
- Preferred name: SU-014813
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 442.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.69
- LogP: 1.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 970; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
- Properties:
- ChEMBL ID: CHEMBL249697
- Preferred name: BMS-345541
- Molecule type: Small molecule
- Molecular weight: 255.33
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c3ccncc3cc(C#N)c21
- Properties:
- ChEMBL ID: CHEMBL3883660
- Molecule type: Small molecule
- Molecular weight: 273.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.7
- LogP: 3.75
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21
- Properties:
- ChEMBL ID: CHEMBL3884627
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 81
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Neisseria gonorrhoeae CA alpha catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
- Assay organism: Neisseria gonorrhoeae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5556157
- Molecular weight: 547.62
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 188
- LogP: 0.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 84.3; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5558052
- Molecular weight: 577.71
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 170.93
- LogP: 0.67
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes assessed as parasite growth inhibition after 5 days
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: [O-][n+]1onc2ccc(/C=C/Sc3ccc(Cl)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL577054
- Molecule type: Small molecule
- Molecular weight: 304.76
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.97
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: [O-][n+]1onc2ccc(/C=C/[S+]([O-])c3ccc(F)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL565754
- Molecule type: Small molecule
- Molecular weight: 304.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.03
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as reduction in cytoplasmic DNA synthesis by reed and munch method
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](N)C(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)[C@@H](N)C(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL4560617
- Molecule type: Unknown
- Molecular weight: 582
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 219.02
- LogP: 1.39
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](N)C(=O)OCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCOC(=O)[C@@H](N)C(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL4469635
- Molecule type: Unknown
- Molecular weight: 610.05
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 219.02
- LogP: 1.47
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against liver stage Plasmodium berghei berghei-ANKA-GFP-Luc-SMCON (Pb-Luc) assessed as parasite killing infected in HepG2-A16-CD8IEGF cells
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL4876457
- Molecule type: Unknown
- Molecular weight: 428.42
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.25
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)no1
- Properties:
- ChEMBL ID: CHEMBL4858336
- Molecule type: Unknown
- Molecular weight: 392.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.81
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 8.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human 143B cells xenografted mouse model assessed as decrease in phosphorylated STAT3 at 20 mg/kg, ip administered every second day for 4 weeks by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: 143B
- Target name: 143B
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL1829876
- Molecule type: Small molecule
- Molecular weight: 626.6
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.22
- LogP: 5.69
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.18

## 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: COc1ccc(NC(=O)N2CCc3c(sc(NC(=O)c4cnn(C)c4)c3C#N)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5182175
- Molecular weight: 436.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.28
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of GCase in human leukocytes extracts using 4-methylumbelliferyl-beta-D-glucoside substrate incubated for 1 hr by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4459621
- Molecule type: Unknown
- Molecular weight: 245.36
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 0.79
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18500; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4472317
- Molecule type: Unknown
- Molecular weight: 301.47
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 2.35
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against 1.04 x 10'8 CFU fluconazole-susceptible Candida glabrata isolate 4293 infected neutropenic CD1 mouse disseminated candidiasis model assessed as reduction in kidney tissue fungal burden at 25 mg/kg/day, ip administered 24 hrs post infection measured 7 days post infection by colony count method
- Assay organism: Nakaseomyces glabratus
- Assay tissue: Kidney
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1397
- Preferred name: POSACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## 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: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Toxicity in rat H9c2 cells assessed as inhibitory rate
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5177727
- Molecular weight: 355.87
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.75
- LogP: 4.08
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11440; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5177284
- Molecular weight: 339.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.75
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: mortality
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against larvae of Aedes aegypti assessed as mortality after 3 days by high-throughput screening assay
- Assay organism: Aedes aegypti
- Target name: Aedes aegypti
- Target type: ORGANISM
- Target organism: Aedes aegypti

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1904065
- Molecule type: Small molecule
- Molecular weight: 475.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.23
- LogP: 4.97
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 mortality; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NC(C)C
- Properties:
- ChEMBL ID: CHEMBL2229740
- Molecule type: Small molecule
- Molecular weight: 427.91
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.37
- LogP: 2.58
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0