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: Activity of the VanS/VanR TCS in Enterococcus faecalis OC3364; +{i} indicate induced overexpression of luciferase specific activity
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1O
- Properties:
- ChEMBL ID: CHEMBL431272
- Molecule type: Small molecule
- Molecular weight: 418.12
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.99
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.59

## 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: O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(I)cc(I)c1O
- Properties:
- ChEMBL ID: CHEMBL57656
- Molecule type: Small molecule
- Molecular weight: 533.92
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE).
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCC)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL420023
- Molecule type: Small molecule
- Molecular weight: 412.55
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 2.78
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL78549
- Molecule type: Small molecule
- Molecular weight: 438.93
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human IGROV1 cells at 10 uM assessed as cell growth inhibition relative to control
- Assay organism: Homo sapiens
- Assay cell type: IGROV-1
- Target name: IGROV-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1082102
- Molecule type: Small molecule
- Molecular weight: 435.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 169.02
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1079419
- Molecule type: Small molecule
- Molecular weight: 466.46
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 161.39
- LogP: 1.23
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]batrachotoxin binding to rat brain neuronal membranes
- Assay organism: Rattus norvegicus
- Target name: Sodium channel alpha subunits; brain (Types I, II, III)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCNc1ccc(C(=O)OCCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL698
- Preferred name: TETRACAINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.37
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 2.62
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CC12CC[C@]3(OCc4cccc(Br)c4)CC1CCC[C@@]2(CO)O3
- Properties:
- ChEMBL ID: CHEMBL298513
- Molecule type: Small molecule
- Molecular weight: 381.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Streptomyces coelicolor A3 in presence of >= 5 uM Ca2+
- Assay organism: Streptomyces coelicolor
- Target name: Streptomyces coelicolor
- Target type: ORGANISM
- Target organism: Streptomyces coelicolor

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C\C=C\CCC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4741868
- Molecule type: Unknown
- Molecular weight: 1380.52
- Heavy atoms: 98
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 512.91
- LogP: -2.94
- Rotatable bonds: 30
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)/C=C\C=C\CCC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N(C)[C@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4794397
- Molecule type: Unknown
- Molecular weight: 1416.57
- Heavy atoms: 99
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 529.98
- LogP: -3.52
- Rotatable bonds: 30
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CO[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)[C@H](C)CN([C@H](C)CO)S(=O)(=O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3188201
- Molecule type: Small molecule
- Molecular weight: 533.11
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.22
- LogP: 2.99
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.45

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

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 4990; units nM; pChEMBL 5.3; comment active

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccncc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4F)cc3)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3186199
- Molecule type: Small molecule
- Molecular weight: 483.59
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.67
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PI3K p110alpha E545K mutant/p85alpha using PIP2 as substrate incubated for 40 mins in presence of ATP by HTRF assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2396661
- Preferred name: ALPELISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.21
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18.9; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4800252
- Preferred name: RISOVALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 598.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 134.5
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Osteoclastogenesis activity in BALB/c mouse bone marrow cells assessed as inhibition of MCSF-induced RANK gene expression at 1 uM after 7 days by RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: Bone marrow cell
- Target name: Bone marrow cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(CC(=O)c2ccccc2)Sc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1819209
- Molecule type: Small molecule
- Molecular weight: 348.47
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.3
- LogP: 5.8
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CC(Sc1ccccc1)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1819206
- Molecule type: Small molecule
- Molecular weight: 318.44
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi MHOM/Pe/2011/Arequipa(DTU V) blood stream trypomastigote form assessed as parasite growth inhibition incubated for 24 hrs by resazurin dye based assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C=C[C@@H]12)C(=O)C(C(C)C)=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4746812
- Molecule type: Unknown
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)C2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4740139
- Molecule type: Unknown
- Molecular weight: 302.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human adenosine A3 receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCCc4ccccc4)CC3)cc12
- Properties:
- ChEMBL ID: CHEMBL485862
- Molecule type: Small molecule
- Molecular weight: 525.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.25
- LogP: 3.56
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL273807
- Molecule type: Small molecule
- Molecular weight: 486.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 134.8
- LogP: 3.26
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in mouse assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCC(=O)c1ccccc1)Nc1nc2ccc(F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL2153562
- Molecule type: Small molecule
- Molecular weight: 328.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCC(=O)c1ccccc1)Nc1nc2ccc(Br)cc2s1
- Properties:
- ChEMBL ID: CHEMBL2153563
- Molecule type: Small molecule
- Molecular weight: 389.27
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Drosophila melanogaster somatic cells assessed as frequency of clone formation in HB crosses at 0.25 to 1 mM by SMART assay
- Assay organism: Drosophila melanogaster
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C(=O)N1CCN(Cc2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
- Properties:
- ChEMBL ID: CHEMBL4567241
- Molecule type: Unknown
- Molecular weight: 489.95
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.58
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## 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: CC(C)(C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
- Properties:
- ChEMBL ID: CHEMBL4446343
- Molecule type: Unknown
- Molecular weight: 489.95
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.58
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth after 1 week
- Assay organism: Colletotrichum gloeosporioides
- Target name: Colletotrichum gloeosporioides
- Target type: ORGANISM
- Target organism: Colletotrichum gloeosporioides

## Reference Molecule A
- Canonical SMILES: Cn1c(COc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
- Properties:
- ChEMBL ID: CHEMBL2287785
- Molecule type: Small molecule
- Molecular weight: 327.3
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.65
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1c(COc2ccc(Cl)cc2)nc2cc([N+](=O)[O-])ccc21
- Properties:
- ChEMBL ID: CHEMBL2287777
- Molecule type: Small molecule
- Molecular weight: 317.73
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.19
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PPARalpha receptor expressed in HEK293 cells co-transfected with GAL4 at 1 uM by transactivation assay
- Assay cell type: HEK293
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(-c2ccc(C(=O)O)nc2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1079766
- Molecule type: Small molecule
- Molecular weight: 490.45
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.52
- LogP: 5.71
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## 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: CCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082079
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 6.63
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate incubated for 60 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1952142
- Molecule type: Small molecule
- Molecular weight: 422.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.12
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4350; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1952329
- Preferred name: SGI-1776
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 405.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.69
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.68