jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity to BALB/c nu/nu mouse assessed as mortality at 20 mg/kg, ip q3d for 3 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(OC(=O)Cn2ccnc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL460816
- Molecule type: Small molecule
- Molecular weight: 456.46
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 105.31
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- 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[C@@]1(OC(=O)COc2cc(C(F)(F)F)ncn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL465578
- Molecule type: Small molecule
- Molecular weight: 552.47
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 122.5
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory)
- Target name: Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N=Nc2c(O)[nH]c3ccccc23)c2ccc(C)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1421891
- Molecule type: Small molecule
- Molecular weight: 476.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.19
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3250; units nM; pChEMBL 5.49; comment active

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)o1
- Properties:
- ChEMBL ID: CHEMBL1310211
- Molecule type: Small molecule
- Molecular weight: 422.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 83.56
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant ATX mediated hydrolysis of FS-3
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1CCP(=O)([O-])O1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1630083
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.66
- LogP: 3.14
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCP(=O)([O-])O1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1630084
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.66
- LogP: 3.14
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL1983715
- Molecule type: Small molecule
- Molecular weight: 437.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 86.28
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 39.81; units nM; pChEMBL 7.4; comment active

## Query Molecule B
- Canonical SMILES: CCc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL2004118
- Molecule type: Small molecule
- Molecular weight: 357.84
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.07
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nostoc commune gamma carbonic anhydrase by CO2 hydration assay
- Assay organism: Nostoc commune
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)Cc1noc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL750
- Preferred name: ZONISAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 212.23
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.19
- LogP: 0.62
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 85.6; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(N)(=O)=O)cc1F
- Properties:
- ChEMBL ID: CHEMBL6853
- Molecule type: Small molecule
- Molecular weight: 190.2
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: 0.06
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant neutral ceramidase using Acyl-NBD-C12-cer as substrate at 80 uM after 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Neutral ceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL408217
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.7
- LogP: 4.81
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.19

## 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: CCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2333181
- Molecule type: Small molecule
- Molecular weight: 420.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.54
- LogP: 4.96
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus A/Jena/5258/2009(H1N1) infected in MDCK cells assessed as inhibition of virus-induced cytopathic effect after 48 hrs
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3120197
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.51
- LogP: 1.43
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL81717
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 137.53
- LogP: 0.33
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2030982
- Molecule type: Small molecule
- Molecular weight: 399.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.38
- LogP: 4.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1770; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2030979
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length C-terminal Flag-tagged HDAC2 expressed in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)Nc4ccccc4N)cc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL4543077
- Molecule type: Unknown
- Molecular weight: 621.76
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.84
- LogP: 5.25
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 668; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)NO)cc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL4457698
- Molecule type: Unknown
- Molecular weight: 546.65
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: 3.53
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PTP1B assessed as inhibition of hydrolysis of pNPP by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2349150
- Molecule type: Small molecule
- Molecular weight: 503.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.23
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)CCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2349152
- Molecule type: Small molecule
- Molecular weight: 521.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.46
- LogP: 5.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)N(C)C)CC2)c([C@@H](N)C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL404503
- Molecule type: Small molecule
- Molecular weight: 526.13
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.12
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93; units nM; pChEMBL 7.03
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](N)c1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2NCC[C@@H]2c2ccc(Cl)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL403938
- Molecule type: Small molecule
- Molecular weight: 523.94
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 5.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mas-related G-protein coupled receptor member X1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL475965
- Molecule type: Small molecule
- Molecular weight: 510.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.38
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25.12; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3343989
- Molecule type: Protein
- Molecular weight: 1971.24
- Heavy atoms: 140
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 25
- TPSA: 801.48
- LogP: -4.03
- Rotatable bonds: 60
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human EC9706 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: EC9706
- Target name: EC9706
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1cccc(-c2nnc(SSc3nnc(-c4cccc(Br)c4)[nH]3)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4860176
- Molecule type: Unknown
- Molecular weight: 510.24
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49070; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4865016
- Molecule type: Unknown
- Molecular weight: 504.64
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 7.39
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Human immunodeficiency virus 2 infected in human CEM cells assessed as inhibition of virus-induced giant cell formation after 4 days by microscopic analysis
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(Cn3cnc4c(N)ncnc43)nn2)ON1C
- Properties:
- ChEMBL ID: CHEMBL1927381
- Molecule type: Small molecule
- Molecular weight: 437.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 148.33
- LogP: 1.41
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(-c3ccccc3F)nn2)ON1C
- Properties:
- ChEMBL ID: CHEMBL1927373
- Molecule type: Small molecule
- Molecular weight: 384.35
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.71
- LogP: 3.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on ATg6 level in african green monkey COS7 cells at 47 uM after 24 hrs by immunoblotting
- Assay organism: Chlorocebus aethiops
- Assay cell type: COS-7
- Target name: COS-7
- Target type: CELL-LINE
- Target organism: Chlorocebus aethiops

## Reference Molecule A
- Canonical SMILES: Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1240830
- Molecule type: Small molecule
- Molecular weight: 267.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.91
- LogP: 1.99
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## 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: C=CCNc1ncnc2ccc(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL494325
- Molecule type: Small molecule
- Molecular weight: 264.13
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0