jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the presence of 300 uM GTP-gamma-S
- Assay organism: Mus musculus
- Assay cell type: A9L
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1noc(C2CN=CNC2)n1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL277014
- Molecule type: Small molecule
- Molecular weight: 280.21
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.61
- LogP: 0.73
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: Cc1noc(C2=CCCN(C)C2)n1
- Properties:
- ChEMBL ID: CHEMBL12378
- Molecule type: Small molecule
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.16
- LogP: 1.1
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CCNCc2ccc3c(N)nccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1643359
- Molecule type: Small molecule
- Molecular weight: 291.4
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 812.83; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: Nc1nccc2cc(CNCCc3cccc(C(F)(F)F)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL1643363
- Molecule type: Small molecule
- Molecular weight: 345.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Tel-26nt G-rich DNA (unknown origin) at 4 to 16 uM measured after each titration for 15 mins during 24 hrs incubation by circular dichroism analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1C(=C2c3cccnc3-c3ncccc32)SC(=S)N1Cc1nnc(-c2ccc(Br)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL4467416
- Molecule type: Unknown
- Molecular weight: 534.42
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 85.01
- LogP: 5.09
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## 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: CN(C)CCCn1cc(C=C2c3cccnc3-c3ncccc32)c(-c2ccc(Br)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4467734
- Molecule type: Unknown
- Molecular weight: 486.42
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasodilation activity in Wistar rat aorta assessed as relaxation of phenylephrine-induced smooth muscle contraction in presence of 1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(CO[N+](=O)[O-])C(=O)Oc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL270530
- Molecule type: Small molecule
- Molecular weight: 283.24
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.97
- LogP: 1.52
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: O=C(CCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL538166
- Molecule type: Small molecule
- Molecular weight: 283.24
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.97
- LogP: 1.67
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat CXCR3
- Assay organism: Rattus norvegicus
- Target name: C-X-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1681848
- Molecule type: Small molecule
- Molecular weight: 574.5
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 5.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1681849
- Molecule type: Small molecule
- Molecular weight: 588.53
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.71
- LogP: 5.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPK in rat IAR-20 cells assessed as phosphorylated acetyl CoA carboxylase level at 10 uM after 30 mins by Western blot analysis
- Assay organism: Rattus norvegicus
- Assay cell type: IAR-20
- Target name: 5'-AMP-activated protein kinase catalytic subunit alpha-2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(C)c(O)c1C(=O)CCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2385402
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.74

## 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: Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc(O)cc1)CO2
- Properties:
- ChEMBL ID: CHEMBL1094629
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Chk1 expressed in sf9-baculovirus system
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1[nH]c3ccncc3c21
- Properties:
- ChEMBL ID: CHEMBL493205
- Molecule type: Small molecule
- Molecular weight: 432.44
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.87
- LogP: 4.81
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## 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 IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccncc3c21
- Properties:
- ChEMBL ID: CHEMBL495052
- Molecule type: Small molecule
- Molecular weight: 326.32
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.64
- LogP: 3.23
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human KB cells expressing human RFC/FR-alpha/PCFT assessed as reduction in cell viability up to 1000 nM measured after 96 hrs in presence of adenosine by Cell-Titer Blue 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: Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4214638
- Molecule type: Small molecule
- Molecular weight: 456.46
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 204.15
- LogP: 0.84
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.23

## 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: Nc1nc2[nH]c(CCCCc3cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)n3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4209721
- Molecule type: Small molecule
- Molecular weight: 456.46
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 204.15
- LogP: 0.84
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@@H]2O[C@H]3CC[C@@]4(C=CC[C@H](C)[C@@]4(C)[C@H]13)O2
- Properties:
- ChEMBL ID: CHEMBL1689100
- Preferred name: FLAVALIN A
- Molecule type: Small molecule
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 3.13
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.6

## 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]1O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@@H](C(=O)CC3)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1689102
- Preferred name: FLAVALIN C
- Molecule type: Small molecule
- Molecular weight: 264.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 2.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of eIF4E/eIF4G interaction in human CRL2813 cells assessed as downregulation of survivin protein expression at 15 to 30 uM after 6 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: CRL2813
- Target name: Eukaryotic translation initiation factor 4E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(O)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL3310347
- Molecule type: Small molecule
- Molecular weight: 398.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 137.95
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.31

## 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: Nc1ccc(C/C(=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3310215
- Molecule type: Small molecule
- Molecular weight: 466.31
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.74
- LogP: 4.7
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
- Properties:
- ChEMBL ID: CHEMBL655
- Preferred name: MIDAZOLAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 325.77
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.18
- LogP: 4.32
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL386630
- Preferred name: TESTOSTERONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 288.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.88
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards recombinant human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]DAMGO (mu)
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccccc2)c2c(n1Cc1ccccc1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
- Properties:
- ChEMBL ID: CHEMBL348268
- Molecule type: Small molecule
- Molecular weight: 544.7
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.86
- LogP: 5.92
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 52.7; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL436273
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against amastigote stage of Leishmania infantum infected in BALB/c mouse peritoneal macrophages assessed as reduction of parasite burden after 120 hrs by Giemsa staining-based light microscopic analysis
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: CCCCCCCCNCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3764286
- Molecule type: Small molecule
- Molecular weight: 235.37
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 3.84
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.64

## 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 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL125
- Preferred name: MILTEFOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.58
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.68
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of viral replication
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(CN2CCOCC2)NC(c2c(F)cc(F)cc2N2CCOCC2)=NC1c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3326598
- Molecule type: Small molecule
- Molecular weight: 579.02
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 75.63
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4350; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(CN2CCCCC2)NC(c2c(F)cc(F)cc2F)=NC1c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3326593
- Molecule type: Small molecule
- Molecular weight: 509.93
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 53.93
- LogP: 5.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of Cl-sensitive growth defect in Schizosaccharomyces pombe harboring h+leu1 ura4-D18 ppb1::ura4+ mutant assessed as colony formation at 100 uM measured after 3 days in presence of MgCl2 by disc filter paper
- Assay organism: Schizosaccharomyces pombe
- Target name: Schizosaccharomyces pombe
- Target type: ORGANISM
- Target organism: Schizosaccharomyces pombe

## Reference Molecule A
- Canonical SMILES: CCC(=O)OC[C@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
- Properties:
- ChEMBL ID: CHEMBL4744013
- Molecule type: Unknown
- Molecular weight: 568.57
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 224.81
- LogP: -1.92
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.1

## 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: CCCCCC(=O)OC[C@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](OC(=O)CC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
- Properties:
- ChEMBL ID: CHEMBL4751200
- Molecule type: Unknown
- Molecular weight: 694.81
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 224.81
- LogP: 1.59
- Rotatable bonds: 25
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1