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: Induction of cell death in human HL60 cells assessed as decrease in percentage of cells in subG1 phase at 2 times IC50 pretreated for 72 hrs followed by caspase-3 inhibitor Z-DEVD-FMK addition measured after 24 hrs by propidium iodide-staining based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O.O.O=C(Nc1nnc(-c2cccc(O)c2O)s1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4068406
- Molecule type: Small molecule
- Molecular weight: 383.81
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 158.34
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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: Cc1ccc(C(=O)Nc2nnc(-c3cccc(O)c3O)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4078452
- Molecule type: Small molecule
- Molecular weight: 327.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cellular uptake in human HeLa cells at 0.3 to 3 uM at 4 degC condition by FACS
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)/C=C/c1ccco1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL605628
- Molecule type: Small molecule
- Molecular weight: 3652.47
- Heavy atoms: 257
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 48
- TPSA: 1560.15
- LogP: -9.67
- Rotatable bonds: 131
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)/C=C/c1ccco1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL596210
- Molecule type: Small molecule
- Molecular weight: 668.95
- Heavy atoms: 47
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 176.33
- LogP: 5.89
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against okadaic acid-induced neurotoxicity in human SH-SY5Y cells assessed as reduction in Tau hyperphosphorylation by measuring cell viability at 1 to 5 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(Nc2ncnc3[nH]ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5202436
- Molecular weight: 268.32
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.76

## 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: Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5204869
- Molecular weight: 336.78
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 5.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC
- Properties:
- ChEMBL ID: CHEMBL4749327
- Molecule type: Unknown
- Molecular weight: 545.67
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 130.16
- LogP: 3.64
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97.4; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cc(-c2nc(OCC3CC3)c(C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)s2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4758531
- Molecule type: Unknown
- Molecular weight: 570.72
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.13
- LogP: 5.61
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Invivo antifungal activity against fluconazole-resistant Candida albicans 901 infected in male mouse model assessed as decrease in NLRP3 protein expression in lungs at 0.5 microg/g, iv pre-infected with fungi by intravenous injection for 5 days followed by compound administration for four times starting from day 6 and measured on day 8 by Western blot analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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(CN2CCC(NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)CC2)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5562102
- Molecular weight: 516.09
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.21
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MAP3K3 kinase domain
- Target name: Mitogen-activated protein kinase kinase kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL31965
- Preferred name: CANERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in HEK293 cell membranes incubated for 1 hr
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4204059
- Molecule type: Small molecule
- Molecular weight: 300.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.4
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 637; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4208934
- Molecule type: Small molecule
- Molecular weight: 272.35
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.4
- LogP: 2.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 IIIB infected in human MT4 cells assessed as reduction in cytopathic effect measured after 5 days by Cell Titer Glo assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1cc(F)c(Oc2cc(N)nc(Nc3ccc(C#N)cc3)n2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5179344
- Molecular weight: 369.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.08
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COc1cc(F)c(C(=O)c2cc(N)nc(Nc3ccc(C#N)cc3)n2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5193044
- Molecular weight: 381.34
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.92
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherichia coli pre-incubated for 15 mins before 4MU-NANA substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Sialidase-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4099818
- Molecule type: Small molecule
- Molecular weight: 535.56
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 208.7
- LogP: 0.06
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## 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 Ki; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CO)nn2)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1289650
- Molecule type: Small molecule
- Molecular weight: 372.33
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 187.26
- LogP: -3.27
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Spermicidal activity against mouse sperm assessed as motility of sperm at 100 uM after 1 hr by hemocytometric analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC(C)S(=O)(=O)[O-])C(=O)C(O)=C3C(C)C)/C(=C/NC(C)S(=O)(=O)[O-])C(=O)C(O)=C2C(C)C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4207660
- Molecule type: Small molecule
- Molecular weight: 776.79
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 253.52
- LogP: -1.95
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.09

## 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: Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC(C)C(=O)NC(C)C(=O)[O-])C(=O)C(O)=C3C(C)C)/C(=C/NC(C)C(=O)NC(C)C(=O)[O-])C(=O)C(O)=C2C(C)C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4203285
- Molecule type: Small molecule
- Molecular weight: 846.84
- Heavy atoms: 60
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 277.58
- LogP: -4.45
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SNAT1 (unknown origin) overexpressed in human A549 cells assessed as reduction in [13C]-Gln uptake preincubated for 5 mins followed by substrate addition and measured after 15 mins
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Sodium-coupled neutral amino acid symporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCN(Cc1ccccc1OCC#Cc1ccc(Cl)cc1)Cc1ccccc1OCC#Cc1ccc(Cl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5570488
- Molecular weight: 627.57
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 6.66
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3754053
- Molecule type: Small molecule
- Molecular weight: 538.69
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 6.27
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF-10A cells assessed as cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.Fc1ccc2c(c1)c(-c1nc(-c3c[nH]c4ncccc34)cs1)cn2CCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5206314
- Molecular weight: 540.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.74
- LogP: 6.9
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.25

## 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: Br.COc1ccc2c(c1)c(-c1nc(-c3cn(C)c4ncccc34)cs1)cn2CCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5202112
- Molecular weight: 582.57
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.34
- LogP: 6.02
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant MMP-7 at 50 uM by fluorescence spectrophotometric analysis relative to control
- Assay organism: Homo sapiens
- Target name: Matrilysin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2442888
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.7
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.69

## 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: CCCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2442887
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.7
- LogP: 4.33
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Leishmania donovani Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 2 to 16 mins by agarose gel electrophoresis
- Assay organism: Leishmania donovani
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=P(c1ccccc1)(c1ccccc1)c1cccc2c(-c3ccc(F)cc3)cc(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4472712
- Molecule type: Unknown
- Molecular weight: 499.53
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 7.35
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.23

## 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: Fc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3c2cccc3P(c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4547144
- Molecule type: Unknown
- Molecular weight: 487.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 7.27
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1