jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against plasmin
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12
- Properties:
- ChEMBL ID: CHEMBL284436
- Molecule type: Small molecule
- Molecular weight: 436
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 123.5
- LogP: 0.61
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 978; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: NC(N)=NCCC[C@@H](CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL265315
- Molecule type: Small molecule
- Molecular weight: 422.96
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 139.83
- LogP: 0.32
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL5287352
- Molecular weight: 469.59
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.05
- LogP: 1.84
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2370; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL5291013
- Molecular weight: 443.5
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.28
- LogP: 0.89
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ECE
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C[C@H](O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL271718
- Molecule type: Small molecule
- Molecular weight: 569.57
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 164.55
- LogP: 2.74
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL255568
- Molecule type: Small molecule
- Molecular weight: 391.42
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 142.96
- LogP: 1.28
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
- Assay organism: Homo sapiens
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4635090
- Molecule type: Unknown
- Molecular weight: 366.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.87
- LogP: 3.29
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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: COCc1cccc(-c2c(F)cc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4647629
- Molecule type: Unknown
- Molecular weight: 431.4
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells harboring wildtype EGFR assessed as inhibition of cell proliferation incubated for 72 hrs by CCK8 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: CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCN(CCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5569317
- Molecular weight: 900
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 178.94
- LogP: 6.53
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97.5; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3545311
- Preferred name: BRIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 584.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 85.86
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1C[C@@]1(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL445563
- Molecule type: Small molecule
- Molecular weight: 555.68
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.98
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## 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 Ki; relation =; value 5050; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL314442
- Molecule type: Protein
- Molecular weight: 399.53
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 124.6
- LogP: 1.83
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Axl kinase (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3092775
- Molecule type: Small molecule
- Molecular weight: 355.49
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 82.96
- LogP: 3.86
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 650; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](N)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3092799
- Molecule type: Small molecule
- Molecular weight: 340.48
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.75
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL229280
- Molecule type: Protein
- Molecular weight: 1226.31
- Heavy atoms: 86
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 306.31
- LogP: 4.38
- Rotatable bonds: 27
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2371978
- Molecule type: Protein
- Molecular weight: 1226.29
- Heavy atoms: 88
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 283.25
- LogP: 5.85
- Rotatable bonds: 26
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against blood stream Trypanosoma brucei brucei AT1 wild type incubated for 72 h at 37 degree C
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(/C=N/O)o1
- Properties:
- ChEMBL ID: CHEMBL15721
- Preferred name: NIFUROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 156.1
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.87
- LogP: 1
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1180; units nM; pChEMBL 5.93

## Query Molecule B
- Canonical SMILES: Nc1nc(N)nc(N/N=C/c2ccco2)n1
- Properties:
- ChEMBL ID: CHEMBL189260
- Molecule type: Small molecule
- Molecular weight: 219.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.24
- LogP: 0.07
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L929 cells by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L929
- Target name: L929
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4862245
- Molecule type: Unknown
- Molecular weight: 498.33
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 103.16
- LogP: 0
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: O=C(C[n+]1cn(C2CC2)c2c1C(=O)c1ccccc1C2=O)c1ccc([N+](=O)[O-])cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4863039
- Molecule type: Unknown
- Molecular weight: 482.29
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 103.16
- LogP: -0.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability measured after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(-c3ccccc3)cn(C)c2c1C(=O)OCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5202753
- Molecular weight: 363.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78800; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: COc1ccc2c(CO)cn(C)c2c1C(=O)OCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5184761
- Molecular weight: 317.26
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.69
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo antitumor activity against FR-positive mouse M109 cells implanted in Balb/c mouse assessed as decrease in tumor volume at 2 umol/kg, iv treated 33 days after implantation for TIW 3 week schedule
- Assay organism: Mus musculus
- Assay cell type: M109
- Target name: M109
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL109266
- Preferred name: RHAPONTIN
- Molecule type: Small molecule
- Molecular weight: 420.41
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 149.07
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## 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(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2313027
- Molecule type: Unknown
- Molecular weight: 1181.18
- Heavy atoms: 82
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 24
- TPSA: 475.95
- LogP: -0.02
- Rotatable bonds: 28
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining based assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: NAD(P)H dehydrogenase [quinone] 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1098543
- Molecule type: Small molecule
- Molecular weight: 394.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.77
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(F)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL584338
- Molecule type: Small molecule
- Molecular weight: 382.35
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.54
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at human T1R2 S144A mutant/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium response by fluo-4-AM dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Taste receptor type 1 member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3718532
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 1.76
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.54

## 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: O=S(=O)(O)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1206440
- Preferred name: CYCLAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 179.24
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 0.71
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of naloxone binding to human Opioid receptor kappa 1
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H](C(C)C)CC4)CC3)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL2112342
- Molecule type: Small molecule
- Molecular weight: 437.72
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: 5.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H]5CCCC[C@@H]5C4)CC3)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL316086
- Molecule type: Small molecule
- Molecular weight: 407.65
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 9.72
- LogP: 4.88
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.88