jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JAK1/JAK2/TYK2 in human PBMC assessed as reduction in IL6-induced STAT3 phosphorylation at 10 uM preincubated for 2 hrs followed by IL6 stimulation measured after 30 mins by Western blot
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## 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=CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4450627
- Molecule type: Unknown
- Molecular weight: 471.47
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.65
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP-1 assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL85030
- Molecule type: Small molecule
- Molecular weight: 392.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 2.42
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: CN1C(=O)N(C[C@H](C(=O)NO)[C@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL5175770
- Molecular weight: 436.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.26
- LogP: 1.99
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K-alpha kinase (unknown origin) using ULight-4E-BP1 as substrate after 60 mins by luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4ccsc4n3)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3407730
- Molecule type: Small molecule
- Molecular weight: 451.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 130.15
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2350; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3407718
- Molecule type: Small molecule
- Molecular weight: 451.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 130.15
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]astemizole from human ERG channel transfected in HEK293 cells after 60 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(F)cc3)CC1)O2)NO
- Properties:
- ChEMBL ID: CHEMBL2390995
- Molecule type: Small molecule
- Molecular weight: 410.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2380; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2)NO
- Properties:
- ChEMBL ID: CHEMBL1938433
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TRK in human HepG2 cells after 48 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)N1C(=S)NNC12Nc1ccccc1NC2=O
- Properties:
- ChEMBL ID: CHEMBL2436080
- Molecule type: Small molecule
- Molecular weight: 339.38
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 85.5
- LogP: 1.24
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1nc2ccccc2n2cnnc12
- Properties:
- ChEMBL ID: CHEMBL1510849
- Molecule type: Small molecule
- Molecular weight: 186.17
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.31
- LogP: 0.98
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cyclin-A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL217362
- Molecule type: Protein
- Molecular weight: 1039.3
- Heavy atoms: 74
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 13
- TPSA: 456.31
- LogP: -3.25
- Rotatable bonds: 35
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1241134
- Molecule type: Protein
- Molecular weight: 721.84
- Heavy atoms: 51
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 9
- TPSA: 352.4
- LogP: -3.43
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in athymic nude BALB/c mouse xenografted with human LNCaP-hr cells assessed as body weight loss at 20 mg/kg, po bid after 28 days
- Assay organism: Mus musculus
- Assay cell type: LNCaP-hr
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(NC(=O)C(C)(C)C)cn1
- Properties:
- ChEMBL ID: CHEMBL1957725
- Molecule type: Small molecule
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.83
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## 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: Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1957608
- Molecule type: Small molecule
- Molecular weight: 436.94
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.94
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: CDK1/Cyclin E
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCOCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5091825
- Molecule type: Unknown
- Molecular weight: 485.27
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 155.74
- LogP: 1.43
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.11

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN1CCN(C(=O)c2ccc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5556662
- Molecular weight: 470.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.07
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigote form after 24 hrs by Trypan blue exclusion method
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=C1CSC(N/N=C\CSc2ccccc2)=N1
- Properties:
- ChEMBL ID: CHEMBL577264
- Molecule type: Small molecule
- Molecular weight: 265.36
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 53.82
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protection of Swiss mice (Mus musculus) infected with Plasmodium yoelii nigeriensis at 12 mg/kg, perorally for 4 days
- Assay organism: Mus musculus
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](OCCC23CC4CC(CC(C4)C2)C3)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL387082
- Molecule type: Small molecule
- Molecular weight: 446.63
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 5.82
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- 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: C[C@@H]1CC[C@H]2[C@@H](C)C(OCCC3c4ccccc4-c4ccccc43)O[C@@H]3C[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL385742
- Molecule type: Small molecule
- Molecular weight: 474.64
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 6.87
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells by MTT 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1670; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2[nH]c2cc(OCC3CS3)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL1079345
- Molecule type: Small molecule
- Molecular weight: 299.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.32
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production by RIA
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL589167
- Molecule type: Small molecule
- Molecular weight: 387.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.37
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL605820
- Molecule type: Small molecule
- Molecular weight: 411.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.37
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human CEM-SS cells assessed as reduction in cytopathic effect after 4 days
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM-SS
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cncc4F)c(=O)c(O)c3C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL4776546
- Molecule type: Unknown
- Molecular weight: 406.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.76
- LogP: 0.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.63; units nM; pChEMBL 8.58

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)nc4F)c(=O)c(O)c3C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL4743900
- Molecule type: Unknown
- Molecular weight: 420.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.76
- LogP: 0.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CD13 on surface of human ES2 cells using L-leucine-p-nitroanilide as substrate after 1 hr
- Assay organism: Homo sapiens
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL4171023
- Molecule type: Small molecule
- Molecular weight: 558.01
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 185.61
- LogP: -0.44
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1950; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL4163796
- Molecule type: Small molecule
- Molecular weight: 543.98
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 185.61
- LogP: -0.82
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against VSV infected in HEL cells at subtoxic concentration
- Assay organism: Vesicular stomatitis virus
- Assay cell type: HEL
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccccc4)c(O)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL564946
- Molecule type: Small molecule
- Molecular weight: 985.05
- Heavy atoms: 70
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 21
- TPSA: 311.61
- LogP: 3.65
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.08

## 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: CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccc(Cl)c(Cl)c4)c(O)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL578971
- Molecule type: Small molecule
- Molecular weight: 1053.94
- Heavy atoms: 72
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 21
- TPSA: 311.61
- LogP: 4.96
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0