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: Additive antibacterial activity against Escherichia coli 94393 in presence of ciprofloxacin by Checkerboard assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(N)=O)cn1c23
- Properties:
- ChEMBL ID: CHEMBL4787029
- Molecule type: Unknown
- Molecular weight: 757.95
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 220.14
- LogP: 1.63
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.1

## 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: CCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)CCCCCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(=O)N[C@@H](CCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4763610
- Molecule type: Unknown
- Molecular weight: 957.21
- Heavy atoms: 68
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 304.36
- LogP: 0.75
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 assessed as bacterial growth inhibition at 32 ug/ml measured after 18 hrs by resazurine dye based assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL250450
- Preferred name: ISOQUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 210.51
- LogP: -0.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL1097317
- Molecule type: Small molecule
- Molecular weight: 626.52
- Heavy atoms: 44
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 17
- TPSA: 289.66
- LogP: -2.71
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase LATS1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3218575
- Molecule type: Small molecule
- Molecular weight: 448.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.76
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2376648
- Molecule type: Small molecule
- Molecular weight: 547.42
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.68
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytostatic activity against mouse L1210 cells
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2CCN(CCCC(=O)O)CCP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2153484
- Molecule type: Small molecule
- Molecular weight: 388.32
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 187.66
- LogP: -0.95
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.32

## 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: Nc1nc2c(ncn2CCN(CCP(=O)(O)O)CC(=O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2153482
- Molecule type: Small molecule
- Molecular weight: 360.27
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 187.66
- LogP: -1.73
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.82

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

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc(NC(=S)Nc2ccccc2)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3745781
- Molecule type: Small molecule
- Molecular weight: 364.31
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 24.06
- LogP: 5.53
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.54

## 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: CS(=O)(=O)NC(=O)c1cccc2nc3c(Cl)ccc(Cl)c3nc12
- Properties:
- ChEMBL ID: CHEMBL4174851
- Molecule type: Small molecule
- Molecular weight: 370.22
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.02
- LogP: 2.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL89243
- Molecule type: Small molecule
- Molecular weight: 588.75
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.95
- LogP: 6.39
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## 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 Ki; relation =; value 151.36; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL315538
- Molecule type: Small molecule
- Molecular weight: 593.77
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.39
- LogP: 6.53
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human leukocyte elastase (HLE)
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc(N[C@H](C)c3ccc(Br)cc3)oc(=O)c12
- Properties:
- ChEMBL ID: CHEMBL65589
- Molecule type: Small molecule
- Molecular weight: 359.22
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.13
- LogP: 4.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
- Properties:
- ChEMBL ID: CHEMBL63952
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.46
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase MRCK alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
- Properties:
- ChEMBL ID: CHEMBL575448
- Preferred name: BMS-754807
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 461.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.13
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
- Properties:
- ChEMBL ID: CHEMBL2087361
- Preferred name: ICOTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 391.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.16
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against androgen-insensitive human DU-145 cells assessed as reduction in cell viability incubated for 3 days by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(COC[C@H]2C/C(C)=C/COCC/C=C/C(=O)C/C(C)=C\C=C\C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL4864586
- Molecule type: Unknown
- Molecular weight: 453.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.86
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.67

## 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 4870; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL92
- Preferred name: DOCETAXEL ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 807.89
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 224.45
- LogP: 3.26
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PI3Kgamma in human SUDHL-6 cells assessed as inhibition of cell viability at 100 nM after 72 hrs by CellTiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: SU-DHL-6
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)C[C@H](C)NC(C)=O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL4779658
- Molecule type: Unknown
- Molecular weight: 647.67
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 201.06
- LogP: 0.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## 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: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@H](C)NC(=O)[C@H](C)N)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL4799470
- Molecule type: Unknown
- Molecular weight: 662.69
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 227.08
- LogP: -0.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIM2 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL3264252
- Molecule type: Small molecule
- Molecular weight: 332.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.6
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 740; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CN(C)CCN(C)c1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL3264261
- Molecule type: Small molecule
- Molecular weight: 388.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.85
- LogP: 2.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans at 24 ug/disk by agar diffusion method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCC(=O)C(C)C(=O)C(C)(Cc1ccc(OC)c2c1Nc1cccc(C(=O)O)c1N2)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL1087891
- Molecule type: Small molecule
- Molecular weight: 468.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 131.03
- LogP: 4.1
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## 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(=O)C(C)C(=O)C1(C)Cc2ccc(OC)c3c2N(C1=O)c1cccc(C(=O)O)c1N3
- Properties:
- ChEMBL ID: CHEMBL1088022
- Molecule type: Small molecule
- Molecular weight: 436.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.01
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar rat brain membrane by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL1927270
- Molecule type: Protein
- Molecular weight: 699.81
- Heavy atoms: 51
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 234.84
- LogP: -0.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 279; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1927273
- Molecule type: Protein
- Molecular weight: 677.8
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 226.05
- LogP: -0.26
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](c2cc(O)c(C)c(O)c2)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL5273353
- Molecular weight: 934.1
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 338.99
- LogP: -0.82
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CCC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C(=O)CC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](c2cc(O)c(C)c(O)c2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H]1C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5282140
- Molecular weight: 918.1
- Heavy atoms: 65
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 318.76
- LogP: 0.21
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells
- 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)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1F
- Properties:
- ChEMBL ID: CHEMBL3104961
- Molecule type: Small molecule
- Molecular weight: 280.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.89

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

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)C[C@H](N)CN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3104963
- Molecule type: Small molecule
- Molecular weight: 260.34
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 144.46
- LogP: -1.96
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0