jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Trichoderma reesei
- Target type: ORGANISM
- Target organism: Trichoderma reesei

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL3039226
- Preferred name: CATECHIN TETRAMETHYLETHER
- Molecule type: Small molecule
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.9

## 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: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL311498
- Preferred name: CIANIDANOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-methyl-scopolamine from human muscarinic M2 receptor expressed in CHOK1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
- Properties:
- ChEMBL ID: CHEMBL223668
- Molecule type: Small molecule
- Molecular weight: 462.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.34
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.32
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21.9; units nM; pChEMBL 7.66; comment Antagonist

## Query Molecule B
- Canonical SMILES: C[N+]1(CCOCc2ccccc2)CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1
- Properties:
- ChEMBL ID: CHEMBL222976
- Molecule type: Small molecule
- Molecular weight: 456.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.34
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated 60 mins before [3H]AEA substrate addition
- Assay organism: Rattus norvegicus
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCI
- Properties:
- ChEMBL ID: CHEMBL448660
- Molecule type: Small molecule
- Molecular weight: 433.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 6.35
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7330; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCI
- Properties:
- ChEMBL ID: CHEMBL509376
- Molecule type: Small molecule
- Molecular weight: 457.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 6.68
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Ephrin type-A receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1
- Properties:
- ChEMBL ID: CHEMBL249097
- Molecule type: Small molecule
- Molecular weight: 335.37
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 113.16
- LogP: 3.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)CN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL254992
- Molecule type: Small molecule
- Molecular weight: 615.8
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 144.14
- LogP: 3.3
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of tubulin polymerization in rat RBL2H3 cells assessed as induction of alteration of microtubule network at 50 uM preincubated for 16 hrs measured after 24 hrs by confocal laser scanning microscopic analysis
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3808568
- Molecule type: Small molecule
- Molecular weight: 899.1
- Heavy atoms: 65
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 226.66
- LogP: 1.7
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- 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: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3810352
- Molecule type: Protein
- Molecular weight: 871.05
- Heavy atoms: 63
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 226.66
- LogP: 0.92
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Acetylcholine receptor subunit epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCCN2CCCCC2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4547812
- Molecule type: Unknown
- Molecular weight: 500.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.33
- LogP: 4.31
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.36

## 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: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCCN2CCCCC2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4459907
- Molecule type: Unknown
- Molecular weight: 486.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.33
- LogP: 3.92
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse mu opioid receptor expressed in CHO cells cotransfected with Galphaqi5 assessed as inhibition of DAMGO-induced increase in intracellular calcium concentration preincubated for 60 mins in Fluo4AM solution followed by compound addition and further incubated for 15 mins followed by DAMGO stimulation by Fluo4AM dye based assay
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL80
- Preferred name: NALOXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.37; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccoc12
- Properties:
- ChEMBL ID: CHEMBL4588474
- Molecule type: Unknown
- Molecular weight: 523.03
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.17
- LogP: 3.92
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1nccc2[nH]c(-c3ccccc3)c(CN3CCC(N4CCCC4)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4088139
- Molecule type: Small molecule
- Molecular weight: 394.95
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.16
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C1CCN(Cc2c(-c3ccccc3)[nH]c3ccnc(Cl)c23)CC1
- Properties:
- ChEMBL ID: CHEMBL4075413
- Molecule type: Small molecule
- Molecular weight: 368.91
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.16
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on cellular respiration in human T47D cells assessed as decrease in oxygen consumption at 10 uM by cell-based reporter assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL1689175
- Molecule type: Small molecule
- Molecular weight: 416.51
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.97
- LogP: 5.17
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## 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: CCCC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(OC(C)=O)c(CC=C(C)C)c(OC(C)=O)c12
- Properties:
- ChEMBL ID: CHEMBL1689192
- Molecule type: Small molecule
- Molecular weight: 542.63
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 126.18
- LogP: 6.18
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human topoisomerase 2-mediated DNA cleavage at 5 uM using supercoiled pHOT1 plasmid as substrate by agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(-c2cssc2=S)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL3819611
- Molecule type: Small molecule
- Molecular weight: 816.33
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 212.14
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCSSCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.Cl
- Properties:
- ChEMBL ID: CHEMBL3819034
- Molecule type: Small molecule
- Molecular weight: 740.25
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 212.14
- LogP: 2.93
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Plasmodium falciparum at the ring stage by microscopy
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 99.7; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1630
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in KunMing mouse assessed as motor impairment at 300 mg/kg, ip after 4 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1CCc2cc(-n3cnnc3)ccc2N1Cc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3127836
- Molecule type: Small molecule
- Molecular weight: 338.8
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## 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: Cc1ccc(CN2C(=O)CCc3cc(-n4cnnc4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3127841
- Molecule type: Small molecule
- Molecular weight: 318.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against TL3-resistant HIV(F53L) mutant protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL305458
- Molecule type: Small molecule
- Molecular weight: 866.07
- Heavy atoms: 63
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 204.42
- LogP: 4.37
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 144; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL70388
- Molecule type: Small molecule
- Molecular weight: 784.95
- Heavy atoms: 57
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 204.06
- LogP: 1.73
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human EGFR at 10 uM after 20 to 40 mins by liquid scintillation counting analysis in presence of [28P]-ATP
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(Nc3ncnc4c3cnn4-c3ccccc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL3753389
- Molecule type: Small molecule
- Molecular weight: 358.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.52
- LogP: 4.48
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## 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: O=C(Nc1cccc(Cl)c1)c1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3753155
- Molecule type: Small molecule
- Molecular weight: 440.89
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.73
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa PAO1 by disc diffusion method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCC(=O)NCCCN4C([C@H]5CSC(c6ccccc6O)=N5)SC[C@H]4C(=O)O)CC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4096212
- Molecule type: Small molecule
- Molecular weight: 785.92
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 184.42
- LogP: 2.32
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## 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)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(=O)OCCOCCOCC(=O)NCCCN4C([C@H]5CSC(c6ccccc6O)=N5)SC[C@H]4C(=O)O)CC3)c(F)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4065648
- Molecule type: Small molecule
- Molecular weight: 933.05
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 241.21
- LogP: 1.3
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0