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 p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(-n2ncc3cc(Oc4ccccc4Cl)ccc32)cs1
- Properties:
- ChEMBL ID: CHEMBL4864514
- Molecule type: Unknown
- Molecular weight: 383.86
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.15
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 286; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)cnc32)cs1
- Properties:
- ChEMBL ID: CHEMBL4857979
- Molecule type: Unknown
- Molecular weight: 401.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.84
- LogP: 4.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis
- Assay organism: Bacillus subtilis
- Target name: Protoporphyrinogen oxidase
- Target type: SINGLE PROTEIN
- Target organism: Bacillus subtilis (strain 168)

## Reference Molecule A
- Canonical SMILES: N#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21
- Properties:
- ChEMBL ID: CHEMBL573126
- Molecule type: Small molecule
- Molecular weight: 351.29
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 90.71
- LogP: 1.88
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1023.29; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: O=C(NC(=O)c1cccc(OC(F)(F)F)c1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL573877
- Molecule type: Small molecule
- Molecular weight: 525.84
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WIN 35,428 from DAT in Sprague-Dawley rat striatum after 120 mins by scintillation counting method
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3354065
- Molecule type: Small molecule
- Molecular weight: 328.5
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3388.44; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4085780
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in Wistar rat brain homogenate assessed as inhibition of FeCl2-induced lipid peroxidation by measuring reduction in TBARS level preincubated for 30 mins followed by FeCl2/ascorbic acid addition and measured after 1 hr
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Brain
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)[C@]13CCC[C@](C)([C@H](OC(C)=O)OC1=O)[C@@H]3CC2
- Properties:
- ChEMBL ID: CHEMBL4593114
- Molecule type: Unknown
- Molecular weight: 472.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.2
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.48

## 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: COc1c(C(C)C)cc2c(c1OC(C)=O)[C@]13CCC[C@](C)([C@H](OC(C)=O)OC1=O)[C@@H]3CC2
- Properties:
- ChEMBL ID: CHEMBL4472157
- Molecule type: Unknown
- Molecular weight: 444.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 4.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as inhibition of ABTS radical formation for 15 mins by spectrophotometric analysis
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL228045
- Molecule type: Small molecule
- Molecular weight: 196.16
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 0.9
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C=C/c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL2337631
- Molecule type: Small molecule
- Molecular weight: 224.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.38
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SCC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)COC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OCC(C)C
- Properties:
- ChEMBL ID: CHEMBL1652465
- Preferred name: GS-9191
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 734.84
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 184.61
- LogP: 4.95
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15.3; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL223160
- Molecule type: Small molecule
- Molecular weight: 328.27
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 0.13
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MDCK
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)OCCCN(C)C[C@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4549866
- Molecule type: Unknown
- Molecular weight: 585.7
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 83.53
- LogP: 6.39
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.07

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)OCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4525382
- Molecule type: Unknown
- Molecular weight: 585.7
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 83.53
- LogP: 6.39
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity at 100 uM after 60 mins
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(C(=O)NC1CCCCC1)c1cccc(C(OC(=O)NC2CCCCC2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1172093
- Molecule type: Small molecule
- Molecular weight: 462.63
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 6.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.5

## 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(=O)NOCc1ccccc1)c1cccc(C(OC(=O)NOCc2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1172091
- Molecule type: Small molecule
- Molecular weight: 510.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.89
- LogP: 5.99
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium chabaudi infected in BALB/c mouse assessed as reduction in blood parasitaemia level at 3 to 30 mg/kg, ip treated on day 1 to day 3 post-infection measured on day 4 post-infection by Giemsa staining based light microscopy
- Assay organism: Plasmodium chabaudi
- Assay tissue: Blood
- Target name: Plasmodium chabaudi
- Target type: ORGANISM
- Target organism: Plasmodium chabaudi

## Reference Molecule A
- Canonical SMILES: COc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3326217
- Molecule type: Small molecule
- Molecular weight: 775.92
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 118.54
- LogP: 7.48
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.06

## 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: COc1ccc(O[C@@H]([C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3326639
- Molecule type: Small molecule
- Molecular weight: 722.85
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 123.93
- LogP: 8.82
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Phototoxicity against human HeLa cells assessed as reduction in cell viability preincubated for 24 hrs followed by irradiated with 16 J/cm2 of 650 nanometer laser light measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C(N2CCOCC2)=C1
- Properties:
- ChEMBL ID: CHEMBL4742944
- Molecule type: Unknown
- Molecular weight: 699.86
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.83
- LogP: 10.98
- Rotatable bonds: 5
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.19

## 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 5060; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C(N2CCCC2)=C1
- Properties:
- ChEMBL ID: CHEMBL4746998
- Molecule type: Unknown
- Molecular weight: 683.86
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.6
- LogP: 11.75
- Rotatable bonds: 5
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HuH7 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL409450
- Preferred name: 6BIO
- Molecule type: Small molecule
- Molecular weight: 356.18
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 3.42
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## 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 IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2/C1=C1\C(=O)N(CCc2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL604278
- Molecule type: Small molecule
- Molecular weight: 366.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HepG2 cells assessed as accumulation at subG1 phase at cytotoxic IC100 measured after 72 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL4101494
- Molecule type: Small molecule
- Molecular weight: 411.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.24
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## 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: COc1ccc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1
- Properties:
- ChEMBL ID: CHEMBL4059933
- Molecule type: Small molecule
- Molecular weight: 411.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.24
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Middle East respiratory syndrome-related coronavirus
- Target type: ORGANISM
- Target organism: Middle East respiratory syndrome-related coronavirus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL1085
- Preferred name: ACETOPHENAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 411.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 47.02
- LogP: 3.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CCC(CC)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5205032
- Molecular weight: 588.56
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.06
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human IRAK3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 576.77; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MALME-3M cells
- Assay organism: Homo sapiens
- Assay cell type: Malme-3M
- Target name: Malme-3M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@H](O)/C=C/CCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO
- Properties:
- ChEMBL ID: CHEMBL513489
- Preferred name: TRIANGULYNE C
- Molecule type: Small molecule
- Molecular weight: 464.69
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.13

## 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: C#C[C@H](O)/C=C/CCCCCCCCC/C=C\C#CCCCCCC[C@H](O)C#CC#CC#CCO
- Properties:
- ChEMBL ID: CHEMBL469278
- Preferred name: TRIANGULYNE E
- Molecule type: Small molecule
- Molecular weight: 474.69
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.31
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1