jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Chymotrypsin-like protease CTRL-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncc(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
- Properties:
- ChEMBL ID: CHEMBL5917064
- Molecular weight: 605.76
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 142.68
- LogP: 3.19
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60.4; units nM; pChEMBL 7.22; comment 899642
- type IC50; relation =; value 13.5; units nM; pChEMBL 7.87; comment 899699

## Query Molecule B
- Canonical SMILES: CC(C)CC(C=O)NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCC#N)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL74336
- Molecule type: Small molecule
- Molecular weight: 563.74
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 192.61
- LogP: 3.53
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of purified human recombinant IDO
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=CC(=O)C(c2ccccc2)=C1
- Properties:
- ChEMBL ID: CHEMBL274117
- Molecule type: Small molecule
- Molecular weight: 184.19
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## 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=CC(=O)C=C1
- Properties:
- ChEMBL ID: CHEMBL8320
- Preferred name: BENZOQUINONE
- Molecule type: Small molecule
- Molecular weight: 108.1
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 0.25
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Ubiquitin-conjugating enzyme E2 D3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4cccnc4)cc(C)c3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4105012
- Molecule type: Small molecule
- Molecular weight: 375.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.49
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@@H](C)CC[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL4082171
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.21
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for the inhibition of Carboxypeptidase A
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)[C@@H]1CN1
- Properties:
- ChEMBL ID: CHEMBL321983
- Molecule type: Small molecule
- Molecular weight: 191.23
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 59.24
- LogP: 0.9
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: O=C(O)C(Cc1ccccc1)c1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL33352
- Molecule type: Small molecule
- Molecular weight: 216.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 1.82
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Parasiticidal activity against intraperitoneal cystic Echinococcus granulosus infected in Kunming mouse assessed as decrease number of microvilli at 50 mg/kg, ip administered for 28 days by TEM analysis
- Assay organism: Echinococcus granulosus
- Target name: Echinococcus granulosus
- Target type: ORGANISM
- Target organism: Echinococcus granulosus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL269538
- Preferred name: HARMINE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1483
- Preferred name: ALBENDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 265.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.01
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAPK in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: Bortezomib-resistant ANBL6 cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL10
- Preferred name: SB-203580
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.63
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL103667
- Preferred name: DORAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 527.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sensor protein kinase WalK
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus epidermidis (strain ATCC 35984 / RP62A)

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4215525
- Molecule type: Small molecule
- Molecular weight: 500.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.97
- LogP: 7.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(F)cc3)C=C(c3ccccc3)N=4)o2)c1
- Properties:
- ChEMBL ID: CHEMBL3343945
- Molecule type: Small molecule
- Molecular weight: 522.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.8
- LogP: 5.1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PHD2 in human Hep3B cells assessed as stabilization of HIF-1alpha at 3 to 100 uM after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: Egl nine homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1nc(Cl)c2c(sc3ccccc32)c1O
- Properties:
- ChEMBL ID: CHEMBL2436937
- Molecule type: Small molecule
- Molecular weight: 336.76
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.52
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.64

## 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: O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
- Properties:
- ChEMBL ID: CHEMBL426560
- Molecule type: Small molecule
- Molecular weight: 280.67
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.52
- LogP: 1.41
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AKT Enzyme Assay: A TTP Mosquito liquid handling instrument is used to place 125 ul of the appropriate concentration of inhibitor in 100% DMSO (for a dose response curve calculation) into each well of a 384-well plate. To this reaction components are added to a final volume of 12.5 0.1 ng/uL His-AKT (Full Length), (Invitrogen, Part # P2999, Lot #641228C). 160 uM ATP (Fluka, 02055) 1 mM DTT (Sigma, D0632) 1 mM MgCl2 (Sigma, M1028) 1 uM substrate peptide (sequence FITC-AHA-GRPRTSSFAEG-NH2), synthesized by Tufts Peptide Synthesis service. 100 mM HEPES pH 7.5 (Calbiochem, 391338) 0.01% Brij-35 (Sigma, B4184)The reaction is incubated for 90 min at 25° C, and then stopped by the addition of 70 ul of Stop buffer (100 mM HEPES pH 7.5, 0.01% Brij-35, 10 mM EDTA (Sigma, E7889)).The plate is read on a Caliper LC 3000 in an Off-Chip mobility shift assay format, using the following parameters for a 12-sipper chip: screening pressure -2.3 psi, upstream voltage -500, and downstream voltage -3000.
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCC1CCCN(c2ccc(C(N)=O)c3ncncc23)C1
- Properties:
- ChEMBL ID: CHEMBL3933454
- Molecule type: Small molecule
- Molecular weight: 299.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.14
- LogP: 1.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75; comment 328329

## Query Molecule B
- Canonical SMILES: Cc1cccc([C@@H]2CN(c3ccc(C(N)=O)c4ncncc34)C[C@H]2CO)c1
- Properties:
- ChEMBL ID: CHEMBL3940185
- Molecule type: Small molecule
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.34
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Usp9x in human Z138 cells at 1.25 to 5 uM incubated for 4 hrs by SDS-PAGE and immunoblotting
- Assay organism: Homo sapiens
- Target name: Ubiquitin carboxyl-terminal hydrolase 9X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1923233
- Molecule type: Small molecule
- Molecular weight: 384.28
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.78
- LogP: 4.41
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4287357
- Molecule type: Small molecule
- Molecular weight: 503.43
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.48
- LogP: 4.66
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against fluconazole-resistant Candida albicans UCD-FRI at 64 ug by broth microdilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC1=N[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL1088467
- Molecule type: Small molecule
- Molecular weight: 309.49
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.66
- LogP: 5.46
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.3

## 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: COC(=O)[C@H]1N=C1/C=C\CCCCCCCCCC=C(Br)Br
- Properties:
- ChEMBL ID: CHEMBL1079319
- Molecule type: Small molecule
- Molecular weight: 435.2
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.66
- LogP: 5.68
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1b isolate Con1 harboring wild type NS2-NS5B gene assessed as luciferase activity after 72 hrs by cell-based replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)C)C(=O)N3C2)c2ccc(OC)c(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL3120772
- Molecule type: Small molecule
- Molecular weight: 769.92
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 191.56
- LogP: 3.81
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CCCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(OCC)nc4c(C)c(OC)ccc34)CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL3120773
- Molecule type: Small molecule
- Molecular weight: 769.92
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 191.56
- LogP: 3.81
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 9.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-468 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cn1cnc2c(NCCC(C)C)nc(NCc3ccc(C4CCCCC4)cc3)nc21
- Properties:
- ChEMBL ID: CHEMBL3125694
- Molecule type: Small molecule
- Molecular weight: 478.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.96
- LogP: 5.51
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.35

## 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: c1cc(C2CCCCC2)ccc1CNc1nc(NC2CCCC2)c2ncn(CCc3nnn[nH]3)c2n1
- Properties:
- ChEMBL ID: CHEMBL3125671
- Molecule type: Small molecule
- Molecular weight: 486.63
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.12
- LogP: 4.6
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.31

## 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: Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferation after 48 hrs by sulforhodamine-B assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c([C@@H]2C[C@H](c3ccccc3)ON2c2ccccc2)coc2cc(Cl)c(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL3219440
- Molecule type: Small molecule
- Molecular weight: 438.31
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 6.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32000; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]1(C)C[C@@H](c2coc3ccc(F)cc3c2=O)N(c2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL3219445
- Molecule type: Small molecule
- Molecular weight: 383.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.98
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC90
- Label type: binary
- Binary semantics: activity
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)C(N)C(=O)NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4278313
- Molecule type: Small molecule
- Molecular weight: 236.28
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: -0.17
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## 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 MIC90; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCO
- Properties:
- ChEMBL ID: CHEMBL137
- Preferred name: METRONIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0