jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-viral activity against DENV-2 Thailand/16681/1984 strain infected in african green monkey Vero cells at 0.1 MOI assessed as reduction in virus yield measured after 48 hrs by virus reduction assay
- Assay organism: dengue virus type 2
- Assay cell type: Vero
- Target name: dengue virus type 2
- Target type: ORGANISM
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc(Nc2ccc(-c3ccccc3)cc2)nc(NCCN2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL5512579
- Molecular weight: 441.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 5.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC1(C)CC(Nc2nc(Nc3ccc(-c4ccccc4)cc3)c3sccc3n2)CC(C)(C)N1
- Properties:
- ChEMBL ID: CHEMBL5532057
- Molecular weight: 457.65
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 61.87
- LogP: 6.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonistic activity for guinea pig caudate opioid receptor delta 1 in [35S]GTP-gamma-S, binding assay; g = not active as an agonist
- Assay organism: Cavia porcellus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4Cl)cc2C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL611685
- Molecule type: Small molecule
- Molecular weight: 465.38
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 5.57
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- 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 EC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL611688
- Molecule type: Small molecule
- Molecular weight: 430.94
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 4.91
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat GPR39 by IP1 assay
- Assay organism: Rattus norvegicus
- Target name: Protein Gpr39
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NC[C@H]1CC[C@H](CNc2cc(-c3ccccn3)nc(NC3CC3)n2)CC1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL3341764
- Molecule type: Small molecule
- Molecular weight: 510.64
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.9
- LogP: 4.45
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
- Properties:
- ChEMBL ID: CHEMBL3342358
- Molecule type: Small molecule
- Molecular weight: 418.91
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.9
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on global topology of HIV-1 RNA 5'-UTR by SHAPE analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(N)c(C(=O)Nc3ccncc3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL4797502
- Molecule type: Unknown
- Molecular weight: 284.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 2.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.76

## 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: Cc1ccc2c(N)c(-c3nnc(-c4cccc(C(F)(F)F)c4)o3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL4779096
- Molecule type: Unknown
- Molecular weight: 376.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.83
- LogP: 4.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of gamma-crystallin C G129C mutant (unknown origin)-induced cytotoxicity in human HeLa cells assessed as increase in cell viability at 0.04 to 4 uM incubated for 12 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Gamma-crystallin C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4218328
- Molecule type: Small molecule
- Molecular weight: 442.73
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- 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: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@@H](O)C(C)(C)[C@@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL4209249
- Molecule type: Small molecule
- Molecular weight: 462.73
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Free fatty acid receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2nc(N)nc(COc3cc(OC(F)(F)F)cc(N4CCCC4=O)c3)n2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5278789
- Molecular weight: 508.89
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.49
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2190; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1cc(OCc2nc(N)nc(NCC(C)c3cccc(Cl)c3)n2)cc(N2CCCC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL5283726
- Molecular weight: 466.97
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.26
- LogP: 4.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA at 1 to 25 uM by circular dichroism spectral analysis
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cl.Cl.c1ccc2c(c1)CN(c1nc3ccc(C4=NCCN4)cc3s1)/C2=N/c1nc2ccc(C3=NCCN3)cc2s1
- Properties:
- ChEMBL ID: CHEMBL4226651
- Molecule type: Small molecule
- Molecular weight: 607.6
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 90.16
- LogP: 5.55
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## 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)NC(=N)c1ccc2nc(/N=C3\c4ccccc4CN3c3nc4ccc(C(=N)NC(C)C)cc4[nH]3)[nH]c2c1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4225631
- Molecule type: Small molecule
- Molecular weight: 605.58
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 144.72
- LogP: 6.03
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mitochondrion topoisomerase 1A in Trypanosoma brucei brucei MiTat 1.2 strain 427 bloodstream assessed as protection of linerarizd minicircle from exonuclase 3 at 25.5 uM
- Assay organism: Trypanosoma brucei brucei
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
- Properties:
- ChEMBL ID: CHEMBL492418
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

## 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=c1c2cccc3c2c(nn1CN1CCCCC1)-c1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL1213582
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.13
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human DU145 cells at 100 uM in presence of SSAO inhibitor aminoguanidine after 3 days
- 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: CC(CN)CNCCCCNCC(C)CN
- Properties:
- ChEMBL ID: CHEMBL4555903
- Molecule type: Unknown
- Molecular weight: 230.4
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 76.1
- LogP: 0.14
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.38

## 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: CC(CCN)NCCCCNC(C)CCN
- Properties:
- ChEMBL ID: CHEMBL4446160
- Molecule type: Unknown
- Molecular weight: 230.4
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 76.1
- LogP: 0.42
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom tyrosinase using L-tyrosinase as substrate measured at 60 secs interval for 25 times
- Assay organism: Agaricus bisporus
- Target name: Mushroom tyrosinase
- Target type: PROTEIN FAMILY
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cccc(C(=O)O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4073646
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15300; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL108881
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on doxorubicin accumulation in mouse B16/F10 cells by fluorimetry
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)C(O)=C[C@]2(C)[C@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL465959
- Preferred name: LONCHOPHYLLOID A
- Molecule type: Small molecule
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.76

## 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: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@](C)(C(=O)CO)C=C3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL511202
- Preferred name: LONCHOPHYLLOID B
- Molecule type: Small molecule
- Molecular weight: 320.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in living human HCT-116 cells assessed as increase in fluorescent signal in subnuclear region at 4 uM incubated for 1 hrs by Hoechst33342 staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCC[n+]1c(/C=C/c2ccc(N3CCCCC3)cc2)ccc2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5523493
- Molecular weight: 498.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 7.12
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: C[n+]1c(/C=C/c2ccc(N3CCCCC3)cc2)ccc2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5560752
- Molecular weight: 456.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 7.12
- LogP: 1.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostatic activity against human HeLa cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)n2nnc3ccccc32)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL455150
- Preferred name: PRIMAQUINE BENZOTRIAZOLIDE
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.96
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71000; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)N(C2CCCCC2)C2CCCCC2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL455392
- Molecule type: Small molecule
- Molecular weight: 466.67
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 6.5
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV1 at concentrations upto 20 uM
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn2c(c1O)C(=O)N(Cc1cccc(Cl)c1)CC2
- Properties:
- ChEMBL ID: CHEMBL428565
- Molecule type: Small molecule
- Molecular weight: 320.73
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 82.77
- LogP: 2.2
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.91

## 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=C(O)c1cn2c(c1O)C(=O)N(Cc1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL240694
- Molecule type: Small molecule
- Molecular weight: 286.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 82.77
- LogP: 1.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CCSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O)B(O)O
- Properties:
- ChEMBL ID: CHEMBL4217977
- Molecule type: Small molecule
- Molecular weight: 550.9
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 135.96
- LogP: 4.02
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4090; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cc(SC(C)C(=O)N[C@@H](CC(C)C)B(O)O)c(O)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4204064
- Molecule type: Small molecule
- Molecular weight: 530.48
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 135.96
- LogP: 3.68
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.09