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: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
- Assay organism: Homo sapiens
- Target name: Acetyl-CoA carboxylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL4226182
- Molecule type: Small molecule
- Molecular weight: 387.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.34
- LogP: 4.25
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## 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: CCOc1ccc(Oc2ccc(/C=C/[C@H](C)NC(C)=O)cn2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4227033
- Molecule type: Small molecule
- Molecular weight: 360.84
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Dm28c epimastigotes at 10 to 100 uM measured after 24 hrs by MTT assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=c1oc2ccc(O)cc2cc1-c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL472548
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## 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: O=c1oc2ccc(O)cc2cc1-c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL227562
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human EA.hy 926 cells at 0.1 to 40 uM incubated for 72 hrs by annexin-V/PI staining based flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: EA.hy 926
- Target name: EA.hy 926
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)n2nc(N)c3c(-c4cccc(NC(=O)Nc5cccc(Cl)c5)c4)cccc32)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5276571
- Molecular weight: 1002.68
- Heavy atoms: 71
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 213.67
- LogP: 10.37
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## 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: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)n2nc(N)c3c(-c4cccc(NC(=O)Nc5cccc(Cl)c5)c4)cccc32)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5273666
- Molecular weight: 932.55
- Heavy atoms: 66
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 213.67
- LogP: 8.41
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN(CCCCOc1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL82436
- Molecule type: Small molecule
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN(CCCc1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL309484
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 3.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of PAK3
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC
- Properties:
- ChEMBL ID: CHEMBL4513786
- Preferred name: A-545
- Molecule type: Unknown
- Molecular weight: 532.72
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.54
- LogP: 5.54
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.32

## 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 % Control; relation =; value 89.4; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4578164
- Preferred name: MRL-CB1-NC
- Molecule type: Unknown
- Molecular weight: 550.85
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.13
- LogP: 5.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards dopamine D2 receptor in rat striatum was determined using [3H]-spiperone as radioligand
- Assay tissue: Striatum
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(CCN1CCN(c3cccc4c3OCCO4)CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL133188
- Molecule type: Small molecule
- Molecular weight: 424.54
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 43.4
- LogP: 3.72
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.7

## 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 Ki; relation =; value 131.83; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: Clc1cccc2c1CC2CCN1CCN(c2cccc3c2OCCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL341390
- Molecule type: Small molecule
- Molecular weight: 384.91
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.96
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(CN2CCCCC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL222343
- Molecule type: Small molecule
- Molecular weight: 214.27
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 44.1
- LogP: 2.07
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

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

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

## Query Molecule B
- Canonical SMILES: Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL434765
- Molecule type: Small molecule
- Molecular weight: 314.48
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PAK1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2/C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4761779
- Molecule type: Unknown
- Molecular weight: 407.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 2.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9380; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2/C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc32)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4784170
- Molecule type: Unknown
- Molecular weight: 423.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Allosteric activation of rat recombinant muscarinic M4 receptor expressed in CHO cells assessed as potentiation of 10 uM acetylcholine-induced calcium mobilization after 1 hr by fluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c2c(N)c(C(=O)N[C@H](C)c3ccccc3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL1212990
- Molecule type: Small molecule
- Molecular weight: 325.44
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## 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: CCNC(=O)c1sc2nc(C)cc(C)c2c1N
- Properties:
- ChEMBL ID: CHEMBL1212993
- Molecule type: Small molecule
- Molecular weight: 249.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human A549 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1OCC2=C1C(c1ccc(-c3ccc(-c4cc(F)cc(F)c4)cc3)cc1)c1cc3[nH]ccc3cc1N2
- Properties:
- ChEMBL ID: CHEMBL3262004
- Molecule type: Small molecule
- Molecular weight: 490.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.12
- LogP: 7.15
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5490; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: O=C1OCC2=C1C(c1ccc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)cc1)c1cc3[nH]ccc3cc1N2
- Properties:
- ChEMBL ID: CHEMBL3262006
- Molecule type: Small molecule
- Molecular weight: 538.53
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.35
- LogP: 7.77
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1noc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3779965
- Molecule type: Small molecule
- Molecular weight: 473.83
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 6.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: O=C(O)c1noc(-c2ccc(OCc3ccccc3Cl)cc2)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3781627
- Molecule type: Small molecule
- Molecular weight: 440.28
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 6.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FLIPR® Assays: The assay buffer was formulated by removing 120 mL from a 1 L bottle of fresh, sterile dH2O (Mediatech, Herndon, Va.) and adding 100 mL of 10× HBSS that does not contain Ca++ or Mg++ (Gibco, Invitrogen, Grand Island, N.Y.) followed by 20 mL of 1 M Hepes, pH 7.3 (Fisher Scientific, BP299-100). The final buffer consisted of 20 mM Hepes, pH 7.3, 1.26 mM CaCl2, 0.49 mM MgCl2, 0.41 mM Mg(SO)4, 5.33 mM KCl, 0.44 mM KH2PO4, 137 mM NaCl, 0.34 mM Na2HPO4 and 0.56 mM D-glucose (Hanks et al., Proc. Soc. Exp. Biol. Med. 71:196 (1949)), and the simple formulation was typically the basic buffer throughout the assay (i.e., all wash and addition steps).
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)NCC[N+](C)(C)C)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3905249
- Molecule type: Small molecule
- Molecular weight: 408.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.42
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.25
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6524; units nM; pChEMBL 5.18; comment 411882

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3341990
- Molecule type: Small molecule
- Molecular weight: 448.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.33
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against thymidine kinase-deficient acyclovir-resistant HSV1 KOS infected in HEL cells assessed as inhibition of virus-induced cytopathogenicity after 4 days
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on basal COX-2 mRNA expression in mouse RAW264.7 cells at 100 uM by RT-PCR
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@]1(OC(=O)/C=C/c2ccccc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL516702
- Preferred name: HARPAGOSIDE
- Molecule type: Small molecule
- Molecular weight: 494.49
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 175.37
- LogP: -1.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.21

## 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@]1(O)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL430183
- Preferred name: HARPAGIDE
- Molecule type: Small molecule
- Molecular weight: 364.35
- Heavy atoms: 25
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 169.3
- LogP: -3.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COc1ccc(N2CCC(=O)c3c2cc(OC)c(OC)c3OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5647397
- Molecular weight: 343.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.23
- LogP: 3.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.47