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: Inhibition of human platelet-type 12-lipoxygenase
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid lipoxygenase ALOX12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(-c2[nH]ncc2Oc2ccccc2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL381149
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.37
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12300; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL52
- Preferred name: NORDIHYDROGUAIARETIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADP-induced platelet aggregation in human platelet rich citreated plasma in presence of 10-20 uM ADP.
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCSC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CSCCCN)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(=O)N[C@@H](CSCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CSCC(=O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL412521
- Molecule type: Small molecule
- Molecular weight: 1909.23
- Heavy atoms: 127
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 33
- TPSA: 785.95
- LogP: -12
- Rotatable bonds: 57
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(C[C@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL406997
- Molecule type: Small molecule
- Molecular weight: 1030.16
- Heavy atoms: 71
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 438.41
- LogP: -5.52
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3809848
- Molecule type: Small molecule
- Molecular weight: 415.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.5
- LogP: 5.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 55.1; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Cl)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3808553
- Molecule type: Small molecule
- Molecular weight: 449.92
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 106.66
- LogP: 4.38
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biological Assay : Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either creating 1:10 serial dilutions in DMSO to produce a 7 point curve or by making 1:3 serial dilutions in DMSO to produce 11 point curves. The top concentrations were adjusted depending on the potency of the compounds and subsequent dilution in reaction buffer (50 mM sodium phosphate, pH 7.4) yielded a final DMSO concentration ≦2%. Enzyme and compounds were set to pre-incubate in flat-bottomed microtiter plates for approximately 60 minutes before initiating the reaction by addition of a mixture of HRP, benzylamine and Amplex reagent. Fluorescence intensity was then measured at several time points (15 minutes, 20 minutes and 30 minutes) exciting at 544 nm and reading the emission at 590 nm). Final concentrations of the reagents in the assay wells were: SSAO enzyme 2 μg/ml, benzylamine 100 μM, Amplex reagent 20 μM, HRP 0.1 U/mL and varying concentrations of test compound. The inhibition was measured as % decrease of the signal compared to a control without inhibitor (only diluted DMSO).
- Assay organism: Homo sapiens
- Target name: Amine oxidase [copper-containing] 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C1c2[nH]cnc2CCN1C(=O)OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3655077
- Molecule type: Small molecule
- Molecular weight: 300.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.11
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.95

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34; units nM; pChEMBL 7.47; comment 760909

## Query Molecule B
- Canonical SMILES: CC(C)C1c2[nH]cnc2CCN1C(=O)OCC1CCOC1
- Properties:
- ChEMBL ID: CHEMBL3655079
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.45
- LogP: 2.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against liver stage Plasmodium cynomolgi B infected in non-human primate hepatocytes assessed as reduction in liver schizonts development incubated for 4 days starting on day 4 post-sporozoite inoculation by radial cure mode analysis
- Assay organism: Plasmodium cynomolgi
- Assay cell type: Hepatocyte
- Target name: Plasmodium cynomolgi
- Target type: ORGANISM
- Target organism: Plasmodium cynomolgi

## Reference Molecule A
- Canonical SMILES: O=C(c1nccs1)N1CC[C@@H](Nc2nccc(-n3cc(C4CC4)nc3-c3cccc(Cl)c3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4875016
- Molecule type: Unknown
- Molecular weight: 492.01
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.83
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4620; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)C(O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5OC(C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL4870292
- Molecule type: Unknown
- Molecular weight: 917.14
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 208.75
- LogP: 4.32
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Phytotoxicity against Agrostis stolonifera at 0.1 mg/ml
- Assay organism: Agrostis stolonifera
- Target name: Agrostis stolonifera
- Target type: ORGANISM
- Target organism: Agrostis stolonifera

## Reference Molecule A
- Canonical SMILES: C[C@@]12CCC[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)C23
- Properties:
- ChEMBL ID: CHEMBL1092152
- Molecule type: Small molecule
- Molecular weight: 274.32
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.15
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.64

## 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@]12C=CC[C@]3(C)C(=O)O[C@@H](C13)[C@H]1O[C@]13COC(=O)C=C32
- Properties:
- ChEMBL ID: CHEMBL1076991
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.13
- LogP: 1.13
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C3H mouse infected with Trypanosoma cruzi trypomastigotes assessed as mortality at 10 to 50 mg/kg, po treated 10 days post infection for 7 consecutive days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(O)c1c(CNC2CCN(Cc3ccccc3)CC2)nc2ccc(Cl)cc2c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4763140
- Molecule type: Unknown
- Molecular weight: 486.02
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.46
- LogP: 6.01
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## 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(O)c1c(CNCc2ccccn2)nc2ccc(Cl)cc2c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4745382
- Molecule type: Unknown
- Molecular weight: 403.87
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human menin-MLL protein-protein interaction by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Menin/Histone-lysine N-methyltransferase MLL
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1
- Properties:
- ChEMBL ID: CHEMBL3586090
- Molecule type: Small molecule
- Molecular weight: 415.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 44.62
- LogP: 3.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1
- Properties:
- ChEMBL ID: CHEMBL3586089
- Molecule type: Small molecule
- Molecular weight: 375.57
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 44.62
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamastigote activity against GFP tagged Leishmania Josefa amazonensis amastigote infected mouse peritoneal macrophages
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: C=C(C#N)C(O)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL227694
- Molecule type: Small molecule
- Molecular weight: 209.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 44.02
- LogP: 2.95
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: C=C(C#N)C(O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL160035
- Molecule type: Small molecule
- Molecular weight: 204.18
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.16
- LogP: 1.71
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect to arrest S-phase on HEK 293 cells at 50 uM was determined; Not significant
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1-c1ccc(N(C)C)cc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
- Properties:
- ChEMBL ID: CHEMBL430106
- Molecule type: Small molecule
- Molecular weight: 502.57
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 69.7
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(-c2c(OC)ccc3c2C(=O)O[C@@H]3[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL370497
- Molecule type: Small molecule
- Molecular weight: 549.58
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 94.15
- LogP: 4.57
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.39

## 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: Modulation of rat mGlu8 receptor expressed in HEK293 cells at 10 uM incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay relative to glutamate
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)c1ccc(OCCCCOc2c(OC)cccc2C(=O)O)c(C)c1O
- Properties:
- ChEMBL ID: CHEMBL3287718
- Molecule type: Small molecule
- Molecular weight: 416.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.29
- LogP: 4.63
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.38

## 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: COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL3287724
- Molecule type: Small molecule
- Molecular weight: 444.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.29
- LogP: 5.26
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-MYC expression in human JJN-3R cells measured after 4 hrs
- Assay organism: Homo sapiens
- Assay cell type: JJN-3R
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(Cl)c(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5209210
- Molecular weight: 533.09
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5179686
- Molecular weight: 518.66
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 91.9
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against fluconazole-resistant Candida glabrata isolate 4198 infected neutropenic CD1 mouse disseminated candidiasis model assessed as reduction in kidney tissue fungal burden at 30 mg/kg/day, po 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: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: MDCK
- Target type: CELL-LINE
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CC(c1ccccn1)N(CCN(C)C)C(S)=Nc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL1401481
- Molecule type: Small molecule
- Molecular weight: 346.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 31.73
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## 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 IC50; value 64690; units nM; comment active

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12
- Properties:
- ChEMBL ID: CHEMBL1344330
- Molecule type: Small molecule
- Molecular weight: 290.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.06
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1