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: Antitrypanosomal activity against Trypanosoma cruzi 855 epimastigotes after 24 hrs by light microscopy
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12570; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: CC(C)Oc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OC(C)C)o1
- Properties:
- ChEMBL ID: CHEMBL1275764
- Molecule type: Small molecule
- Molecular weight: 574.69
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.14
- LogP: 7.85
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ovine COX1 by enzyme immuno assay
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL481613
- Molecule type: Small molecule
- Molecular weight: 323.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 56.14
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14100; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL521
- Preferred name: IBUPROFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 206.28
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photostability of the UV light irradiated compound
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL442242
- Molecule type: Small molecule
- Molecular weight: 334.47
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.72

## 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: Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1
- Properties:
- ChEMBL ID: CHEMBL392573
- Molecule type: Small molecule
- Molecular weight: 385.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.32
- LogP: 4.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in human liver microsomes
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(NC2CCCC2)nc2c(-c3ccc(CN4CCOCC4)cc3)csc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3354180
- Molecule type: Small molecule
- Molecular weight: 438.6
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.39
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: CCn1c(NC2CCCC2)nc2c(-c3cccnc3)csc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3354179
- Molecule type: Small molecule
- Molecular weight: 340.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.81
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against methicillin-resistant Staphylococcus aureus CCARM 3696 by radial diffusion assay incubated with Staphylococcus aureus Culture supernatant for 1 hr
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2251917
- Preferred name: Indolicidin
- Molecule type: Protein
- Molecular weight: 1948.36
- Heavy atoms: 142
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 17
- TPSA: 623.79
- LogP: 3.68
- Rotatable bonds: 49
- Ring count: 13
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.01

## 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)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1275802
- Preferred name: PEXIGANAN
- Molecule type: Protein
- Max clinical phase: 3
- Molecular weight: 2477.22
- Heavy atoms: 176
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 32
- TPSA: 914.39
- LogP: -3.36
- Rotatable bonds: 94
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against rat PC12 cells
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCCCC(C)O
- Properties:
- ChEMBL ID: CHEMBL592968
- Preferred name: DOTHIORELONE B
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.72
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.34

## 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(=O)OCCCCCCCC1OC(=O)Cc2cc(O)cc(O)c21
- Properties:
- ChEMBL ID: CHEMBL595971
- Preferred name: CYTOSPORONE L
- Molecule type: Small molecule
- Molecular weight: 336.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.14
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(Sc2ccccc2)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL601438
- Molecule type: Small molecule
- Molecular weight: 592.31
- Heavy atoms: 36
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 264.37
- LogP: -0.35
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.14

## 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: COc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL590738
- Molecule type: Small molecule
- Molecular weight: 434.19
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 227.07
- LogP: -2.61
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-proliferative against human SK-MEL-28 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-28
- Target name: SK-MEL-28
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CN2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5283424
- Molecular weight: 362.61
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 6.48
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4650909
- Molecule type: Unknown
- Molecular weight: 361.62
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 3.24
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial VIM-2 (27 to 266 residues) expressed in Escherichia coli Transetta (DE3) using FC-5 as substrate preincubated with enzyme for 10 mins followed by substrate addition in presence of 100 uM Zn2+ by fluorescence based analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccc(Cn3ccnc3C(=O)O)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5206719
- Molecular weight: 274.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.03
- LogP: 1.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: O=C(O)c1nccn1Cc1cc(Br)cc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL5194325
- Molecular weight: 360
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for subcutaneous dose giving half-maximal decrease of 5-HTP formation in the rat brain hemispheres (cortex); Inactive
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Br.CCCN(CCC)C1CCc2c(O)ccc(O)c2C1
- Properties:
- ChEMBL ID: CHEMBL1204115
- Molecule type: Small molecule
- Molecular weight: 344.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.8

## 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 ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2c(OC)ccc(OC)c2C1.Cl
- Properties:
- ChEMBL ID: CHEMBL1203393
- Molecule type: Small molecule
- Molecular weight: 327.9
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human His6-TEV protease-tagged BRD4 bromodomain 1 expressed in bacteria by isothermal titration calorimetric method
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1995703
- Molecule type: Small molecule
- Molecular weight: 509.68
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.49
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 123; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL513909
- Preferred name: BI-2536
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 521.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with human MDA-MB-231 cells assessed as change in kidney morphology at 12.5 mg/kg, ip administered every 2 days in presence of 50 mg/kg JQ1
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566871
- Molecular weight: 2651.12
- Heavy atoms: 186
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 38
- TPSA: 1340.4
- LogP: -16.38
- Rotatable bonds: 99
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566756
- Molecular weight: 3337.97
- Heavy atoms: 235
- Hydrogen bond donors: 59
- Hydrogen bond acceptors: 46
- TPSA: 1546.67
- LogP: -15.74
- Rotatable bonds: 120
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MERS-CoV spike protein Q1020H mutant mediated cell-cell fusion between viral protein expressing human 293T cells and human HuH7 target cells assessed as decrease in pseudovirus infection preincubated with virus for 1 hr followed by HuH7 cells addition measured after 48 hrs by luciferase reporter gene assay
- Assay organism: Middle East respiratory syndrome-related coronavirus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4127413
- Molecule type: Unknown
- Molecular weight: 4341.05
- Heavy atoms: 304
- Hydrogen bond donors: 60
- Hydrogen bond acceptors: 61
- TPSA: 1784.28
- LogP: -11.72
- Rotatable bonds: 156
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4126311
- Molecule type: Unknown
- Molecular weight: 2591.07
- Heavy atoms: 182
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 34
- TPSA: 1002.3
- LogP: -4.33
- Rotatable bonds: 75
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.74