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: Antitumor activity against human HCT116 cell line
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL440614
- Molecule type: Protein
- Molecular weight: 1295.6
- Heavy atoms: 93
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 442.38
- LogP: 0.11
- Rotatable bonds: 41
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Postcoital antifertility was determined in guinea pigs after injected for 3 days subcutaneously (22-24 postmating days); IA- Inactive
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C/C=C/CC(O)C(=O)C(C)CCCC1(C)COC(CC(=O)O)CO1
- Properties:
- ChEMBL ID: CHEMBL343562
- Molecule type: Small molecule
- Molecular weight: 342.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.06
- LogP: 2.34
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.59

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)C(C)CCC[C@]1(C)COC(CO)CO1
- Properties:
- ChEMBL ID: CHEMBL132922
- Molecule type: Small molecule
- Molecular weight: 260.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 1.13
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]- Ang II from angiotensin II AT1 receptor in rat adrenal cortical microsomes
- Target name: Angiotensin II receptor (AT-1) type-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C=O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL431162
- Molecule type: Small molecule
- Molecular weight: 529.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.36
- LogP: 5.28
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL59728
- Molecule type: Small molecule
- Molecular weight: 586.67
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 159.73
- LogP: 5.02
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Uncompetitive inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])c4cccnc34)c(-c3ccc(C(C)=O)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4227891
- Molecule type: Small molecule
- Molecular weight: 476.49
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 103.31
- LogP: 7.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1cc([N+](=O)[O-])c2cccnc2c1O
- Properties:
- ChEMBL ID: CHEMBL4228921
- Molecule type: Small molecule
- Molecular weight: 447.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.63
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against VSV infected in human HEL cells assessed as inhibition of virus-induced cytopathic effect after 3 days by MTS assay
- Assay organism: Vesicular stomatitis virus
- Assay cell type: HEL
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1170778
- Molecule type: Small molecule
- Molecular weight: 314.26
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 127.74
- LogP: 2.27
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: CCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1171929
- Molecule type: Small molecule
- Molecular weight: 330.52
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 5.84
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of [3H]NE uptake at human NET E223Q mutant expressed in african green monkey COS1 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: COS-1
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCCN1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL72
- Preferred name: DESIPRAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## 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(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL503461
- Molecule type: Protein
- Molecular weight: 1408.68
- Heavy atoms: 95
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 23
- TPSA: 541.98
- LogP: -5.63
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of glucose uptake in mouse 3T3-L1 cells assessed as stimulation of in 2-NBDG uptake by measuring fluorescence intensity at 20 uM incubated for 1 hr in glucose free media hr by fluorescence microscopic analysis
- 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: CC(C)=CCNC1=NO[C@]2(CN1)Oc1cc(O)c3c(c1C2(C)C)O[C@H](c1ccc(O)c(O)c1)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3
- Properties:
- ChEMBL ID: CHEMBL5271627
- Molecular weight: 643.69
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 203.95
- LogP: 1.51
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.17

## 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@@H]1O[C@@H](O[C@H]2Cc3c(O)cc4c(c3O[C@@H]2c2ccc(O)c(O)c2)C(C)(C)[C@@]2(CNC(N)=NO2)O4)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5284871
- Molecular weight: 575.57
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 217.94
- LogP: -0.09
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human C-terminal His8-tagged IDH1-R132H mutant expressed in Escherichia coli Rosetta assessed as inhibition of ketoreductase activity by measuring NADPH consumption preincubated for 60 mins followed by addition of alpha-KG as substrate measured after 50 mins in presence of NADPH and Mg2+ by resazurin based diaphorase-coupled fluorescence assay
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2357019
- Molecule type: Small molecule
- Molecular weight: 571.71
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.18
- LogP: 3.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2359350
- Molecule type: Small molecule
- Molecular weight: 571.71
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.18
- LogP: 3.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of full length human sGC expressed in HUVEC cells assessed as increase in oxidation of heme at 20 uM after 2 hrs by spectroscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1C(O)=C(O)C(=O)c2c(O)ccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL4746953
- Molecule type: Unknown
- Molecular weight: 222.15
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.06
- LogP: 0.8
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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: COc1cc(C/C=C/c2ccccc2)c(OC)cc1O
- Properties:
- ChEMBL ID: CHEMBL1354529
- Preferred name: VIOLASTYRENE
- Molecule type: Small molecule
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BXF T24 cells after 4 days by propidium iodide staining-based fluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(c1cc2ccccc2[nH]1)c1cc2c(Nc3cccc(Cl)c3)ncnc2s1
- Properties:
- ChEMBL ID: CHEMBL1928309
- Molecule type: Small molecule
- Molecular weight: 404.88
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.67
- LogP: 5.8
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23700; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human SU-DHL-1 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: SU-DHL-1
- Target name: SU-DHL-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL509032
- Preferred name: TAE-684
- Molecule type: Small molecule
- Molecular weight: 614.22
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 102.93
- LogP: 5.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48.65; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Digitaria ciliaris assessed as seedling death under green house at 0.25 kg/ha at 25 degC measured after 4 weeks
- Assay organism: Digitaria ciliaris
- Target name: Digitaria ciliaris
- Target type: ORGANISM
- Target organism: Digitaria ciliaris

## Reference Molecule A
- Canonical SMILES: Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2287924
- Molecule type: Small molecule
- Molecular weight: 348.71
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.57
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## 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: Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL2287930
- Molecule type: Small molecule
- Molecular weight: 332.25
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.57
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Mucor hiemalis DSM 2656 at 6.7 to 67 ug/ml by serial dilution method
- Assay organism: Mucor hiemalis
- Target name: Mucor hiemalis
- Target type: ORGANISM
- Target organism: Mucor hiemalis

## Reference Molecule A
- Canonical SMILES: CC(=O)/C=C/c1ccc2[nH]cc(CCO)c2c1
- Properties:
- ChEMBL ID: CHEMBL3259982
- Molecule type: Small molecule
- Molecular weight: 229.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 2.3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.79

## 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: C=C(C)/C=C/c1ccc2[nH]cc(CCO)c2c1
- Properties:
- ChEMBL ID: CHEMBL3259981
- Molecule type: Small molecule
- Molecular weight: 227.31
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 3.29
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of FITC-MBM1 from menin (unknown origin) measured after 1 hr by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Menin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cccc2n1[C@@H]1C[C@H](C2)CN(CC(O)CCCc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4211366
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.47
- LogP: 2.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## 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: 0.1

Answer: 6.35