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: In vitro cytotoxicity against human SNU-638 (stomach cancer) cell line.
- Assay organism: Homo sapiens
- Assay cell type: SNU-638
- Target name: SNU-638
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1/N=C1/C(=O)c2cncnc2C(O)=C1Cl
- Properties:
- ChEMBL ID: CHEMBL325261
- Molecule type: Small molecule
- Molecular weight: 299.72
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.44
- LogP: 3.22
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=C1C(Nc2ccccc2)=C(Cl)C(=O)c2ncncc21
- Properties:
- ChEMBL ID: CHEMBL114602
- Molecule type: Small molecule
- Molecular weight: 285.69
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 2.42
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Salmonella typhi: Polymyxin resistance assay (3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1850, AID1864, AID1985, AID2252, AID2384, AID2612]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4C)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL1701218
- Molecule type: Small molecule
- Molecular weight: 468.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.81
- LogP: 3.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.57

## 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 19000; units nM; comment Active

## Query Molecule B
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(S)=Nc4ccccc4OC)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL1378260
- Molecule type: Small molecule
- Molecular weight: 484.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.37
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenic activity in Salmonella typhimurium TA98 at 0.04 to 4 ug/plate by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs\c1=N/N=C/C=C/c1ccc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL3260067
- Molecule type: Small molecule
- Molecular weight: 441.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 115.93
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: C=CCn1c(-c2ccc(N)cc2)cs\c1=N/N=C/C=C/c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3260110
- Molecule type: Small molecule
- Molecular weight: 350.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.81
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RS4:11 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: RS4-11
- Target name: RS4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL376408
- Preferred name: ABT 737
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 813.45
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.13
- LogP: 7.88
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3137309
- Preferred name: VENETOCLAX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 868.46
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.66
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei 427 at pH 7.4
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: NC1C2CC3CC(C2)CC1(Cc1ccccc1)C3
- Properties:
- ChEMBL ID: CHEMBL406103
- Molecule type: Small molecule
- Molecular weight: 241.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.38
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2070; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC12CC3CC(CC(C3)C1N)C2
- Properties:
- ChEMBL ID: CHEMBL271608
- Molecule type: Small molecule
- Molecular weight: 319.58
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 6.45
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiobesity activity in diet-induced obese Wistar rat assessed as water intake at 0.1 mg/kg, ip measured after 24 hrs relative to vehicle-treated control
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NCCC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
- Properties:
- ChEMBL ID: CHEMBL1631299
- Molecule type: Small molecule
- Molecular weight: 447.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.85
- LogP: 6.06
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## 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: CCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
- Properties:
- ChEMBL ID: CHEMBL1631164
- Molecule type: Small molecule
- Molecular weight: 419.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.85
- LogP: 5.59
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase STK11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
- Properties:
- ChEMBL ID: CHEMBL4748740
- Molecule type: Unknown
- Molecular weight: 481.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 119.24
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.34

## 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: CC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
- Properties:
- ChEMBL ID: CHEMBL5089935
- Molecule type: Unknown
- Molecular weight: 369.86
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.91
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human CaSki cells assessed as fragmentation of genomic DNA at IC50 after 24 hrs by TUNEL assay
- Assay organism: Homo sapiens
- Assay cell type: Ca-Ski
- Target name: Ca-Ski
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]4(C)CC[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL1093269
- Molecule type: Small molecule
- Molecular weight: 516.72
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 5.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.33

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

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

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@H](OC(C)=O)C[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL1092068
- Molecule type: Small molecule
- Molecular weight: 532.72
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.97
- LogP: 4.91
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Stenotrophomonas maltophilia
- Target type: ORGANISM
- Target organism: Stenotrophomonas maltophilia

## Reference Molecule A
- Canonical SMILES: O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL5433147
- Molecular weight: 280.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## 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: COc1ccccc1C(=C1C=CC(=O)O1)c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL5395021
- Molecular weight: 308.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human MNNG-HOS cells xenografted in Balb/c-nu mouse assessed as reduction in tumor weight at 50 mg/kg, ip administered once every 3 days for 9 days measured after day 18
- Assay organism: Homo sapiens
- Assay cell type: HOS-TE85
- Target name: MNNG-HOS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL289351
- Preferred name: FOSBRETABULIN DISODIUM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 440.3
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.34
- LogP: -3.89
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.23

## 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: COc1cc(C(=O)c2cc3cc(N)cc(OC)c3s2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3099862
- Molecule type: Small molecule
- Molecular weight: 373.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.01
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo activation of PANK3 in C57BL6/J mouse assessed as increase in CoA level in liver at 15 mg/kg, po administered at 12 hrs intervals for 5 doses and measured 4 hrs post last dose by fluorescence based UV-Vis analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(N2CCN(C(=O)Cc3ccc(CC(F)(F)F)cc3)CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL5583789
- Molecular weight: 389.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.12
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.8

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

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

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(CC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1
- Properties:
- ChEMBL ID: CHEMBL5589594
- Molecular weight: 359.86
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.22
- LogP: 2.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCCC(=O)NO)cc3o2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4798571
- Molecule type: Unknown
- Molecular weight: 506.98
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.47
- LogP: 3.97
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## 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 4697; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in CD1 mouse assessed as effect on neuromotor tonus up to 80 mg/kg, po measured for 24 hrs by Irwin test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2392349
- Molecule type: Small molecule
- Molecular weight: 443.59
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.8
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## 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: COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2392351
- Molecule type: Small molecule
- Molecular weight: 479.02
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 4.85
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity measured against alpha-galactosidase of coffee bean by colorimetric assay using the D-glucose oxidase-peroxidase method
- Assay organism: Coffea arabica
- Target name: Alpha-galactosidase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1N[C@H](CO)[C@H](O)C(O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1169500
- Molecule type: Small molecule
- Molecular weight: 193.2
- Heavy atoms: 13
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 113.18
- LogP: -3.61
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: OCC1NC(CO)[C@@H](O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL87169
- Molecule type: Small molecule
- Molecular weight: 193.2
- Heavy atoms: 13
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 113.18
- LogP: -3.61
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Fusarium oxysporum by liquid dilution technique
- Assay organism: Fusarium oxysporum
- Target name: Fusarium oxysporum
- Target type: ORGANISM
- Target organism: Fusarium oxysporum

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccccc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2259943
- Molecule type: Small molecule
- Molecular weight: 406.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.81
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.42

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1nnc(-c2ccc(Cl)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL2259947
- Molecule type: Small molecule
- Molecular weight: 461.31
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.81
- LogP: 5.91
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0