jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in human THP1 cells assessed as reduction in LPS-induced IL6 secretion at 20 uM incubated for 18 hrs followed by LPS stimulation and measured after 6 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4632412
- Molecule type: Unknown
- Molecular weight: 323.78
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## 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: CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL247920
- Molecule type: Small molecule
- Molecular weight: 474.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 6.9
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Alpha carbonic anhydrase
- Target type: SINGLE PROTEIN
- Target organism: Stylophora pistillata

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL266026
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 132.35
- LogP: 0.39
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 29.8; units nM; pChEMBL 7.53
- type Ki; relation =; value 29.8; units nM; pChEMBL 7.53

## Query Molecule B
- Canonical SMILES: NCc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL419
- Preferred name: MAFENIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 186.24
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HIV1 clade B 94US3393IN clinical isolate infected in PHA-P-stimulated human PBMC assessed as reverse transcriptase activity incubated for 6 hrs followed by incubated in drug-free medium for 6 days by multiround infection assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL105318
- Preferred name: ALOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 244.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.73

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

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

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 incubated for 72 hrs by spectrophotometric analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCC1=C(NC(=O)C(C)(C)C)C(=O)C2=C(C1=O)S(=O)(=O)CCN2
- Properties:
- ChEMBL ID: CHEMBL5187171
- Molecular weight: 340.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.41
- LogP: 0.19
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6310; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CCC1=C(OC)C(=O)C2=C(C1=O)S(=O)(=O)CCN2
- Properties:
- ChEMBL ID: CHEMBL591918
- Molecule type: Small molecule
- Molecular weight: 271.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.54
- LogP: -0.32
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]8-OH-DPAT
- Assay organism: Rattus norvegicus
- Assay tissue: Hippocampus
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL306384
- Molecule type: Small molecule
- Molecular weight: 497.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.73
- LogP: 5.03
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1258.93; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1CCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL309021
- Molecule type: Small molecule
- Molecular weight: 389.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli beta-galactosidase assessed as inhibition of nitrophenolate release by spectrophotometry
- Assay organism: Escherichia coli
- Target name: Beta-galactosidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
- Properties:
- ChEMBL ID: CHEMBL205982
- Molecule type: Small molecule
- Molecular weight: 495.64
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 133.57
- LogP: 0.5
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCCCNC(=O)CCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
- Properties:
- ChEMBL ID: CHEMBL1911831
- Molecule type: Small molecule
- Molecular weight: 608.8
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 162.67
- LogP: 1.18
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human NCI-H460 cells assessed as increase in intracellular ROS generation at 5 to 20 uM after 24 hrs by DCFH-DA staining-based fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)C(NC(=O)C(C)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL3299066
- Molecule type: Small molecule
- Molecular weight: 567.53
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 137.46
- LogP: 5.02
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.24

## 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: CCOP(=O)(OCC)C(NC(=O)C(C)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3299064
- Molecule type: Small molecule
- Molecular weight: 555.5
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.23
- LogP: 5.16
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(N2CCC(C)(CN)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
- Properties:
- ChEMBL ID: CHEMBL4533113
- Molecule type: Unknown
- Molecular weight: 428.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.17
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## 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: C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)c(=O)n3C)CC2)[C@@H]1N
- Properties:
- ChEMBL ID: CHEMBL4546378
- Molecule type: Unknown
- Molecular weight: 470.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.4
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-6
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4476257
- Molecule type: Unknown
- Molecular weight: 898.03
- Heavy atoms: 64
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 334.65
- LogP: -2.68
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.06

## 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: CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4522900
- Molecule type: Unknown
- Molecular weight: 839.95
- Heavy atoms: 60
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 314.42
- LogP: -2.82
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human COX-2 using arachidonic acid as substrate by ELISA
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5271224
- Molecular weight: 379.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.92
- LogP: 1.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5274509
- Molecular weight: 349.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.69
- LogP: 1.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U937 cells over-expressing human Bcl-2 assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(Br)C(=O)Nc1cccc(-c2cn3nc(-c4ccc(OC)c(OC)c4)sc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL3608309
- Molecule type: Small molecule
- Molecular weight: 485.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.75
- LogP: 4.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: C=C(Br)C(=O)Nc1cccc(-c2cn3c(-c4ccc(OC)cc4)csc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL3609334
- Molecule type: Small molecule
- Molecular weight: 454.35
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.63
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-435 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
- Properties:
- ChEMBL ID: CHEMBL1257911
- Molecule type: Small molecule
- Molecular weight: 309.76
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.09
- LogP: 3.87
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 950; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
- Properties:
- ChEMBL ID: CHEMBL1257912
- Molecule type: Small molecule
- Molecular weight: 351.8
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.17
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli after 24 hrs using MTT reagent by micro dilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCC/C=C/CC1C/C=C/C=C(C)/C=C/C=C\C(O)C(O)/C=C(C)/C=C/C=C/C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3781702
- Molecule type: Small molecule
- Molecular weight: 423.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.56

## 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: CCC/C=C/CC1C/C=C/C=C(C)/C=C/C=C\C(O)C/C=C(C)/C=C/C=C/C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3780857
- Molecule type: Small molecule
- Molecular weight: 407.6
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.05
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Fusarium
- Target type: ORGANISM
- Target organism: Fusarium

## Reference Molecule A
- Canonical SMILES: C1=N/c2ncccc2OCCOc2cccnc2/N=C/c2ccccc2/1
- Properties:
- ChEMBL ID: CHEMBL563858
- Molecule type: Small molecule
- Molecular weight: 344.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.96
- LogP: 3.75
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.62

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C1=N/c2cc3ccccc3cc2OCCCOc2cc3ccccc3cc2/N=C/c2ccccc2/1
- Properties:
- ChEMBL ID: CHEMBL559964
- Molecule type: Small molecule
- Molecular weight: 456.55
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.18
- LogP: 7.66
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinvasion activity in human A375 cells at 50 uM after 24 hrs in presence of cancer associated fibroblast by Boyden invasion assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1c2cc(CCCn3cc(CCO[C@H]4O[C@H](CO)[C@H](O)C5=C4SC[C@]4(C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O4)O5)nn3)cc1Cc1cc(CCCn3cc(CCO[C@H]4O[C@H](CO)[C@H](O)C5=C4SC[C@]4(C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O4)O5)nn3)cc(c1OCCC)Cc1cc(CCCn3cc(CCO[C@H]4O[C@H](CO)[C@H](O)C5=C4SC[C@]4(C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O4)O5)nn3)cc(c1OCCC)Cc1cc(CCCn3cc(CCO[C@H]4O[C@H](CO)[C@H](O)C5=C4SC[C@]4(C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O4)O5)nn3)cc(c1OCCC)C2
- Properties:
- ChEMBL ID: CHEMBL3775790
- Molecule type: Small molecule
- Molecular weight: 2663.05
- Heavy atoms: 184
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 56
- TPSA: 792.96
- LogP: -0.89
- Rotatable bonds: 56
- Ring count: 21
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## 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)=NOCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCCCCCO[C@H]2O[C@H](CO)[C@H](O)C3=C2SC[C@]2(C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O3)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCCCCCO[C@@H]2O[C@@H](CO)[C@@H](O)C3=C2SC[C@@]2(C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O3)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCCCCCO[C@H]2O[C@H](CO)[C@H](O)C3=C2SC[C@]2(C[C@H](O)[C@H](O)[C@H]([C@@H](O)CO)O2)O3)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)CCCCC(=O)NCCCCCCO[C@@H]2O[C@@H](CO)[C@@H](O)C3=C2SC[C@@]2(C[C@H](O)[C@H](O)[C@H]([C@@H](O)CO)O2)O3)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4299356
- Molecule type: Unknown
- Molecular weight: 3500.11
- Heavy atoms: 240
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 65
- TPSA: 1190.11
- LogP: -7.54
- Rotatable bonds: 92
- Ring count: 15
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1