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 CRBN-mediated BRD4 degradation in human U266 cells up to 1000 nM measured after 12 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Target name: Protein cereblon/Bromodomain-containing protein 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4226052
- Molecule type: Small molecule
- Molecular weight: 923.45
- Heavy atoms: 65
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 204.67
- LogP: 5.77
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.07

## 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: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(OCCOCCOCCNc3cccc4nnn(C5CCC(=O)NC5=O)c(=O)c34)c1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4543816
- Molecule type: Unknown
- Molecular weight: 879.4
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 205.84
- LogP: 5.44
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as blockade of compound induced intracellular calcium response by measuring Bantag-1 pIC50 preincubated for 10 mins with Bantag-1 followed by compound addition and measured for 3 mins by FLIPR calcium 6 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: Bombesin receptor subtype-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(O)CC=C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O
- Properties:
- ChEMBL ID: CHEMBL5430646
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.87
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.47; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1672354
- Molecule type: Small molecule
- Molecular weight: 444.38
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.73
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.63
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: 697
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CC(=O)N2CCN(CCCN(C)C)CC2)c2cc(F)ccc2/C1=C\c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL4101979
- Molecule type: Small molecule
- Molecular weight: 504.68
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 39.68
- LogP: 5.25
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CSc1ccc(/C=C2/C(C)=C(CC(=O)N3CCN(CCN(C)C)CC3)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4072732
- Molecule type: Small molecule
- Molecular weight: 479.67
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 26.79
- LogP: 4.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of H3K27me3 level in human DB cells at 3000 nM measured after 3 days
- Assay organism: Homo sapiens
- Assay cell type: DB
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCc1cc(C)n(C)c(=O)c1CN(C)C(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL5712054
- Molecular weight: 597.81
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.5
- LogP: 5.44
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.26

## 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: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL3414619
- Molecule type: Small molecule
- Molecular weight: 569.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## 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 JAK2 JH1 domain (unknown origin) in presence of 1 mM of ATP
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4459585
- Preferred name: ROPSACITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 383.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 113.41
- LogP: 2.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4297477
- Preferred name: BREPOCITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 389.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.18
- LogP: 1.79
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver homogenate after 120 mins by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1cccc2ccccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL3116459
- Molecule type: Small molecule
- Molecular weight: 457.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 6.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 215; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: CCN(CC1CCN(Cc2ccc(Cl)cc2)CC1)C(=O)c1ccc(-c2ccccc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3116464
- Molecule type: Small molecule
- Molecular weight: 483.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 6x-His-TEV-tagged human MDM2 (17 to 111 residues) assessed as dissociation constant by SPR analysis
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C/CCC[C@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5433278
- Molecular weight: 2109.47
- Heavy atoms: 150
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 26
- TPSA: 885.38
- LogP: -6.34
- Rotatable bonds: 50
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5439046
- Molecular weight: 1616.92
- Heavy atoms: 116
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 18
- TPSA: 535.17
- LogP: 1.1
- Rotatable bonds: 29
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]haTRAP from PAR1
- Assay organism: Homo sapiens
- Target name: Proteinase-activated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1OC[C@H]2[C@@H]1Cc1c(ccc(F)c1F)[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL391098
- Molecule type: Small molecule
- Molecular weight: 421.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: O=C1OC[C@H]2[C@@H]1Cc1c(Cl)cccc1[C@@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL231957
- Molecule type: Small molecule
- Molecular weight: 419.88
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 5.68
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human carbonic anhydrase II
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL169820
- Molecule type: Small molecule
- Molecular weight: 543.04
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 156.28
- LogP: 0
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.32

## 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: Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL171350
- Molecule type: Small molecule
- Molecular weight: 438.89
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 156.28
- LogP: -1.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Reovirus 1 assessed as inhibition of viral replication
- Assay organism: Mammalian orthoreovirus 1
- Target name: Mammalian orthoreovirus 1
- Target type: ORGANISM
- Target organism: Mammalian orthoreovirus 1

## Reference Molecule A
- Canonical SMILES: c1ccc(CNC23CC4CC(CC(C4)O2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL450420
- Molecule type: Small molecule
- Molecular weight: 243.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.88

## 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: CNC12CC3CC(CC(C3)O1)C2
- Properties:
- ChEMBL ID: CHEMBL468166
- Molecule type: Small molecule
- Molecular weight: 167.25
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 1.51
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human CMV Towne in MRC5 cells by PRA
- Assay organism: Human betaherpesvirus 5
- Assay cell type: MRC5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: O=C(O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL666
- Preferred name: FOSCARNET
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 126
- Heavy atoms: 7
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 94.83
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability at 200 uM after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)O)c1ccc(CSc2nc(SCc3ccccc3F)[nH]c(=O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4563940
- Molecule type: Unknown
- Molecular weight: 431.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 4.08
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- 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: O=c1nc(SCc2cc(F)c(F)cc2F)nc(SCc2cccc(Cl)c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4475269
- Molecule type: Unknown
- Molecular weight: 429.88
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.64
- LogP: 4.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against vancomycin-susceptible Enterococcus 15A797 by broth microdilution method in presence of ZnSo4 in medium
- Assay organism: Enterococcus
- Target name: Enterococcus
- Target type: ORGANISM
- Target organism: Enterococcus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCCN(C(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)Cc2cc(cc(C(=O)N[C@@H](CCC(=O)NCCCN=[N+]=[N-])C(N)=O)c2)CN(C(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CCC1
- Properties:
- ChEMBL ID: CHEMBL541479
- Molecule type: Small molecule
- Molecular weight: 1025.15
- Heavy atoms: 74
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 384.32
- LogP: -0.44
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(OCCNC(=O)c2cc(OCc3cn(CCCNC(=O)CC[C@H](NC(=O)c4cc5cc(c4)CN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)CCCN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)CCCN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)C5)C(N)=O)nn3)cc(OCc3cn(CCCNC(=O)CC[C@H](NC(=O)c4cc5cc(c4)CN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)CCCN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)CCCN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)C5)C(N)=O)nn3)c2)cc(OCCNC(=O)c2cc(OCc3cn(CCCNC(=O)CC[C@@H](NC(=O)c4cc5cc(c4)CN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)CCCN(C(=O)[C@@H](Cc4c[nH]cn4)NC(C)=O)CCCN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)C5)C(N)=O)nn3)cc(OCc3cn(CCCNC(=O)CC[C@@H](NC(=O)c4cc5cc(c4)CN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)CCCN(C(=O)[C@@H](Cc4c[nH]cn4)NC(C)=O)CCCN(C(=O)[C@H](Cc4c[nH]cn4)NC(C)=O)C5)C(N)=O)nn3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL557349
- Molecule type: Small molecule
- Molecular weight: 4779.28
- Heavy atoms: 346
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 66
- TPSA: 1604.96
- LogP: -3.18
- Rotatable bonds: 111
- Ring count: 27
- Aromatic rings: 23
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFRvIII mutant in human U87 cells assessed as phosphorylation after 1 hr by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: U87
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Fc1ccc(Br)c(F)c1Nc1ncnc2cc3c(cc12)OCCO3
- Properties:
- ChEMBL ID: CHEMBL4786961
- Molecule type: Unknown
- Molecular weight: 394.18
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 4.19
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.6; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: N#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
- Properties:
- ChEMBL ID: CHEMBL4778159
- Molecule type: Unknown
- Molecular weight: 304.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.06
- LogP: 3.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse MC-38 cells measured after 8 days
- Assay organism: Mus musculus
- Assay cell type: MC-38
- Target name: MC-38
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7