jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro concentration required to achieve 50% protection of HeLa cells from HRV-2 induced cytopathic effect
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(OCCCCCc2ccc(C)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL167610
- Molecule type: Small molecule
- Molecular weight: 332.46
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.53
- LogP: 5.03
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1590; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cc1ccsc1C(=O)CCCCOc1ccc(C2=NCCO2)cc1
- Properties:
- ChEMBL ID: CHEMBL352397
- Molecule type: Small molecule
- Molecular weight: 343.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.89
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: NC(=O)CNS(=O)(=O)c1cccc(Nc2nc(Nc3cccc(S(=O)(=O)NCC(N)=O)c3)nc(Nc3ccc(-c4ccc(Nc5nc(Nc6cccc(S(=O)(=O)NCC(N)=O)c6)nc(Nc6cccc(S(=O)(=O)NCC(N)=O)c6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)c1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL437153
- Molecule type: Small molecule
- Molecular weight: 1455.44
- Heavy atoms: 96
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 30
- TPSA: 620.96
- LogP: -6.94
- Rotatable bonds: 31
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1370; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(CCO)CC(O)c3ccccc3)sc21
- Properties:
- ChEMBL ID: CHEMBL391831
- Molecule type: Small molecule
- Molecular weight: 526.06
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.8
- LogP: 3.71
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.c1ccc2c(c1)CCN(CCCc1nc3ccccc3[nH]1)C2
- Properties:
- ChEMBL ID: CHEMBL3959209
- Molecule type: Small molecule
- Molecular weight: 364.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2176; units nM; pChEMBL 5.66
- type Ki; relation =; value 2187.76; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cl.O=C(CCCN1CCCc2ccccc2C1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3924565
- Molecule type: Small molecule
- Molecular weight: 364.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(=O)C(c1cccnc1)CO2
- Properties:
- ChEMBL ID: CHEMBL3105526
- Molecule type: Small molecule
- Molecular weight: 255.27
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 2.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: O=C1c2cccc(F)c2OCC1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3105527
- Molecule type: Small molecule
- Molecular weight: 243.24
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2n[nH]c(-c3ccc(OCC4COC(C)(C)O4)c(C#N)c3)n2)ccn1
- Properties:
- ChEMBL ID: CHEMBL518362
- Molecule type: Small molecule
- Molecular weight: 391.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.94
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 60.26; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: N#Cc1cc(-n2cc(-c3ccncc3)nn2)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4239183
- Molecule type: Small molecule
- Molecular weight: 353.39
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.62
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DAPT from human recombinant 5-HT1A receptor expressed in CHO cells measured after 60 to 90 mins by radioligand completion assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL5089613
- Molecule type: Unknown
- Molecular weight: 382.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.79
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.37

## 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 Ki; relation =; value 97.7; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4848517
- Molecule type: Unknown
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.79
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on IL-9 level in dust-mite-induced BALB/c mouse model of airway inflammation assessed as greater than 2 fold induction at 6 mg/kg, sc administered for 2 weeks and measured 24 hrs post-HDM challenge by MSD multiplex assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5076296
- Molecule type: Unknown
- Molecular weight: 1623.04
- Heavy atoms: 115
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 19
- TPSA: 715.92
- LogP: -3.65
- Rotatable bonds: 56
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

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

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

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5079962
- Molecule type: Unknown
- Molecular weight: 1653.06
- Heavy atoms: 118
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 18
- TPSA: 669.81
- LogP: -1.19
- Rotatable bonds: 54
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 1 uM c-MYC promoter G-quadruplex pu22 DNA (unknown origin) at 1 uM after 1 min by fluorescence spectroscopic analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)n3-c3ccc(OC)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4104320
- Molecule type: Small molecule
- Molecular weight: 555.63
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 31.98
- LogP: 9.29
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.2

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

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

## Query Molecule B
- Canonical SMILES: CCn1c2ccccc2c2cc(-c3nc(-c4ccc(N5CCN(C)CC5)cc4)c(-c4ccc(F)cc4)[nH]3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4105472
- Molecule type: Small molecule
- Molecular weight: 529.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.09
- LogP: 7.43
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: GTPγS:Compounds were loaded in a 384 Falcon v-bottom plate (0.5 μl/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal5-bla HEK293T cells (EDG3 equivalent S1P3) were added to the compound plate (40 μl/well, final protein 3 μg/well) with MULTIDROP®. [35S]GTP (1250 Ci/mmol, Perkin Elmer) was diluted in assay buffer: 20 mM HEPES, pH7.5, 10 mM MgCl2, 150 mM NaCl, 1 mM EGTA(ethylene glycol tetraacetic acid), 1 mM DTT (Dithiothreitol), 10 μM GDP, 0.1% fatty acid free BSA, and 10 μg/ml Saponin to 0.4 nM. 40 μl of the [35S] GTP solution was added to the compound plate with a final concentration of 0.2 nM. The reaction was kept at room temperature for 45 min. At the end of incubation, all the mixtures in the compound plate were transferred to Millipore 384-well FB filter plates via the VELOCITY11® Vprep liquid handler. The filter plate was washed with water 4 times by using the manifold Embla plate washer and dried at 60° C. for 45 min. MicroScint 20 scintillation fluid (30 μl) was added to each well for counting on the Packard TOPCOUNT®.
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(OCC2CCc3cc([C@@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1
- Properties:
- ChEMBL ID: CHEMBL5795098
- Molecular weight: 461.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.24
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48.7; units nM; pChEMBL 7.31; comment 928208
- type IC50; relation =; value 151; units nM; pChEMBL 6.82; comment 928209

## Query Molecule B
- Canonical SMILES: COCCCCCC1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL5971641
- Molecular weight: 425.51
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.01
- LogP: 4.07
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells by SRB 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: C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]46CO[C@]7(COC(=O)C7)[C@H]4CC[C@]56O)C[C@H]3O[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL509632
- Molecule type: Small molecule
- Molecular weight: 548.63
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 140.98
- LogP: 1.21
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.25

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1290; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL448177
- Molecule type: Small molecule
- Molecular weight: 548.63
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 0.97
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 22
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL1700415
- Molecule type: Small molecule
- Molecular weight: 407.83
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.32
- LogP: 5.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.41

## 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; relation >; value 100000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cc(OCC(=O)O)ccc1[S+](C)[O-]
- Properties:
- ChEMBL ID: CHEMBL1708751
- Molecule type: Small molecule
- Molecular weight: 228.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 69.59
- LogP: 1.2
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: G protein-coupled receptor 34b
- Target type: SINGLE PROTEIN
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1CCOC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4753103
- Molecule type: Unknown
- Molecular weight: 587.65
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.84
- LogP: 4.78
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12; units nM; pChEMBL 7.92
- type EC50; relation =; value 11.48; units nM; pChEMBL 7.94

## Query Molecule B
- Canonical SMILES: CCOC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4758243
- Molecule type: Unknown
- Molecular weight: 617.59
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 173.07
- LogP: 4.48
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to drug-resistant HIV-1 protease L10V/T12V/I13V/I15V/K20M/V32I/L33F/K43T/M46I/I47V/I54M/D60E/Q61N/I62V/L63P/C67Y/H69K/A71I/I72L/G73S/V77I/V82A/L89V/L90M mutant expressed in Escherichia coli TAP-106 cells assessed as inhibition constant using a EDANS/DABCYL FRET-peptide substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorogenic assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c2ccc(CO)cc2)cc1)OCC
- Properties:
- ChEMBL ID: CHEMBL5630125
- Molecular weight: 742.83
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 179.39
- LogP: 4.28
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.89; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(C[C@@H](C)CC)S(=O)(=O)c2ccc(N)cc2)cc1)OCC
- Properties:
- ChEMBL ID: CHEMBL5624765
- Molecular weight: 727.81
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 185.18
- LogP: 4.37
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B assessed as inhibition of virus mediated cell fusion between MT2 cells and H9/HIV1 3B cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-n2cccc2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL405828
- Molecule type: Small molecule
- Molecular weight: 221.64
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 42.23
- LogP: 2.83
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29920; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL212723
- Molecule type: Small molecule
- Molecular weight: 231.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 2.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.17