jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes.
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CC(CCN1CCC(CCCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL105987
- Molecule type: Small molecule
- Molecular weight: 510.77
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.62
- LogP: 6.28
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CN(CC(CCN1CCC(O)(CCCc2ccccc2)CC1)c1ccccc1)S(=O)(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL421598
- Molecule type: Small molecule
- Molecular weight: 526.77
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.85
- LogP: 5.39
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 protease
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL1232930
- Molecule type: Small molecule
- Molecular weight: 604.72
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.86
- LogP: 2.77
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL114
- Preferred name: SAQUINAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 670.86
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 166.75
- LogP: 3.09
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 9.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of bacteriolysis in Escherichia coli DH5[alpha] assessed as induction of cell wall shrinkage at 1 to 5 times MIC90 by scanning electron microscopy
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4163112
- Molecule type: Small molecule
- Molecular weight: 1011.29
- Heavy atoms: 72
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 11
- TPSA: 445.2
- LogP: -1.64
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## 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)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4167658
- Molecule type: Small molecule
- Molecular weight: 927.25
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 337.56
- LogP: 0.96
- Rotatable bonds: 33
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAO-A using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(OC)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3585851
- Molecule type: Small molecule
- Molecular weight: 338.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 44.73
- LogP: 3.51
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1020; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: C#CCN(C)CCCOc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL8706
- Preferred name: CLORGILINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 272.18
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5083249
- Molecule type: Unknown
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 86.02
- LogP: 2.74
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## 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(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL430060
- Preferred name: APICIDIN
- Molecule type: Protein
- Molecular weight: 623.8
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.84
- LogP: 3.07
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans ATCC 90028 assessed as fungal growth inhibition incubated for 18 to 24 hrs by alamar blue assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCC1(O)C(C)=C(C)C2=[N+](Cc3ccc4ccccc4c3)CCCN21.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4855888
- Molecule type: Unknown
- Molecular weight: 583.7
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 26.48
- LogP: 5.59
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.22

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

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

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCc1c(C)c(C)cn1CCCNCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4849564
- Molecule type: Unknown
- Molecular weight: 438.74
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 16.96
- LogP: 8.53
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL439849
- Preferred name: VILAZODONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.29
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL313714
- Molecule type: Small molecule
- Molecular weight: 462.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82
- LogP: 3.61
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human type 1 5alpha reductase expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(F)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4535229
- Molecule type: Unknown
- Molecular weight: 373.56
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 5.94
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL710
- Preferred name: FINASTERIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: JHICC_CHT_Inh_3H uptake_CRC. (Class of assay: confirmatory)
- Target name: High affinity choline transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCCC1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1389084
- Molecule type: Small molecule
- Molecular weight: 393.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## 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 IC50; value 8427.9; units nM; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NCCC2=CCCCC2)cc1OC1CCN(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL1498691
- Molecule type: Small molecule
- Molecular weight: 400.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.8
- LogP: 4.57
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ovine COX-2 assessed as using arachidonic acid as substrate preincubated for 5 mins prior to substrate addition measured after 2 hrs by enzyme immunoassay
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: COc1ccccc1/C=C1\OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2403607
- Molecule type: Small molecule
- Molecular weight: 450.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13900; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: COc1ccccc1/C=C1\OC(=O)C(c2ccccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2403544
- Molecule type: Small molecule
- Molecular weight: 466.94
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 5.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]inositol phosphate
- Assay organism: Rattus norvegicus
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)c2cc(C#N)c(NC3CCCCC3)nc2C1
- Properties:
- ChEMBL ID: CHEMBL252940
- Molecule type: Small molecule
- Molecular weight: 297.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.78
- LogP: 3.85
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC1(C)CC(=O)c2cc(C#N)c(NC3CCCC3)nc2C1
- Properties:
- ChEMBL ID: CHEMBL400105
- Molecule type: Small molecule
- Molecular weight: 283.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.78
- LogP: 3.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the growth of HeLa S3 cells after 1 hour.
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c2c(n(C)c1C)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4n3C)C[C@H]3C[C@]123
- Properties:
- ChEMBL ID: CHEMBL68711
- Molecule type: Small molecule
- Molecular weight: 519.55
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.23
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COC(=O)c1c2c(n(C)c1C)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@]123
- Properties:
- ChEMBL ID: CHEMBL304500
- Molecule type: Small molecule
- Molecular weight: 505.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.09
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human 184B5 cells assessed as reduction in cell viability at 2 uM incubated for 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: 184B5
- Target name: 184B5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2nc(N3CCNCC3)ncc2SC)ccc1NC(=O)c1cccc(Br)n1
- Properties:
- ChEMBL ID: CHEMBL5407020
- Molecular weight: 530.45
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 104.3
- LogP: 3.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COc1cnc(N2CCNCC2)nc1Nc1ccc(NC(=O)c2cccc(Br)n2)cc1C#N
- Properties:
- ChEMBL ID: CHEMBL5440778
- Molecular weight: 509.37
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 128.09
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2160; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(Br)ccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1652244
- Molecule type: Small molecule
- Molecular weight: 525.31
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.27
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SAP6-dependent growth in Candida albicans SAP2MS4B expressing SAP6ex4A at 100 uM incubated in YCB-BSA medium
- Assay organism: Candida albicans
- Target name: Secreted aspartic protease 6
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL114
- Preferred name: SAQUINAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 670.86
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 166.75
- LogP: 3.09
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.2

## 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)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0