jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: LogP
- Label type: binary
- Binary semantics: activity
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL29510
- Molecule type: Small molecule
- Molecular weight: 485.83
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.96
- LogP: 2.33
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## 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 LogP; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1F
- Properties:
- ChEMBL ID: CHEMBL26679
- Molecule type: Small molecule
- Molecular weight: 502.28
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.96
- LogP: 2.84
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.36

## 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: Inhibition of rat NaV1.6-mediated current expressed in human HEK293 cells by patch clamp assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Sodium channel protein type 8 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(CCn2cc(CCCOc3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2151781
- Molecule type: Small molecule
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 3.53
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL402642
- Molecule type: Small molecule
- Molecular weight: 251.29
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of histidine-tagged HDAC4 wild type catalytic domain purified from Escherichia coli after 10 mins
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
- Properties:
- ChEMBL ID: CHEMBL497332
- Molecule type: Small molecule
- Molecular weight: 379.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.16
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
- Properties:
- ChEMBL ID: CHEMBL471344
- Molecule type: Small molecule
- Molecular weight: 262.21
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.99
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Feline coronavirus
- Assay organism: Feline coronavirus
- Target name: Feline coronavirus
- Target type: ORGANISM
- Target organism: Feline coronavirus

## Reference Molecule A
- Canonical SMILES: O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3133416
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.3
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- 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: Cc1cc(C)cc(Cn2c(=O)ccn(C3C=CC(OC(=O)c4ccccc4)C3)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3133419
- Molecule type: Small molecule
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.3
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HAT p300 catalytic domain assessed as drug-induced alteration of protein secondary structure by Stern-Volmer plot
- Target name: Histone acetyltransferase p300
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C4)C2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL500215
- Molecule type: Small molecule
- Molecular weight: 602.86
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 9.71
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.17

## 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)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL502489
- Preferred name: GARCINOL
- Molecule type: Small molecule
- Molecular weight: 602.81
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 8.91
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Salmonella Typhimurium Rma binding to DNA
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL400462
- Molecule type: Small molecule
- Molecular weight: 417.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.53
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL251209
- Molecule type: Small molecule
- Molecular weight: 392.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.29
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Neuropeptide S receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)nc1
- Properties:
- ChEMBL ID: CHEMBL1801325
- Molecule type: Small molecule
- Molecular weight: 402.3
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 5.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.48

## 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 IC50; relation =; value 2179; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1
- Properties:
- ChEMBL ID: CHEMBL1801320
- Molecule type: Small molecule
- Molecular weight: 336.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.21
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Disintegrin and metalloproteinase domain-containing protein 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3827850
- Molecule type: Protein
- Molecular weight: 727.86
- Heavy atoms: 51
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 11
- TPSA: 346.07
- LogP: -4.06
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 182; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL2431028
- Molecule type: Small molecule
- Molecular weight: 594.28
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 159.85
- LogP: 2.39
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human ECV304 cells at 10 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ECV-304
- Target name: ECV-304
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCn1cc(C(=O)NC(C(=O)NC2CCCCC2)c2ccccc2)c(=O)c2cccnc21
- Properties:
- ChEMBL ID: CHEMBL556720
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 2.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.57

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

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

## Query Molecule B
- Canonical SMILES: C#CCn1cc(C(=O)NC(CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2cccnc21
- Properties:
- ChEMBL ID: CHEMBL557871
- Molecule type: Small molecule
- Molecular weight: 451.49
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.98
- LogP: 2.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1nc(C2CCN(CCCCc3cn(CC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5200156
- Molecular weight: 648.3
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.01
- LogP: 10.1
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41.58; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL439849
- Preferred name: VILAZODONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.29
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(-c2cc(Cl)cc(Cl)c2)c(=O)c2nocc12
- Properties:
- ChEMBL ID: CHEMBL4167825
- Molecule type: Small molecule
- Molecular weight: 296.11
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.92
- LogP: 2.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3077; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nc(C)c3conc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4166199
- Molecule type: Small molecule
- Molecular weight: 241.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.92
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vivo antagonistic activity against PAF induced platelet aggregation (5 x 10e-8 M )
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H](COC(=O)CCCC[N+](C)(C)C)OC(C)=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL335038
- Molecule type: Small molecule
- Molecular weight: 655.74
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 4.62
- Rotatable bonds: 27
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCCC[N+](C)(C)C)OC(C)=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL133922
- Molecule type: Small molecule
- Molecular weight: 698.77
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.93
- LogP: 4.33
- Rotatable bonds: 27
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@H]1CC[C@H](Nc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2442315
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.45
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: NCCNc1ccn2ncc(-c3cccc(-c4ccccc4)c3)c2n1
- Properties:
- ChEMBL ID: CHEMBL2442307
- Molecule type: Small molecule
- Molecular weight: 329.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Chitinase-3-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN(CCc1ccc(Br)cc1)C1CCN(c2nccs2)CC1
- Properties:
- ChEMBL ID: CHEMBL5574216
- Molecular weight: 424.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 28.6
- LogP: 4.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
- Properties:
- ChEMBL ID: CHEMBL5563255
- Molecular weight: 1227.95
- Heavy atoms: 84
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 21
- TPSA: 235.89
- LogP: 3.99
- Rotatable bonds: 50
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C#Cc2n[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1631888
- Molecule type: Small molecule
- Molecular weight: 233.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 2.54
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL23393
- Preferred name: SODIUM LAURYL SULFATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 288.38
- Heavy atoms: 18
- Hydrogen bond acceptors: 4
- TPSA: 66.43
- LogP: 0.39
- Rotatable bonds: 12
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.01

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FATP2 in human HepG2 cells assessed as decrease in fatty acid transport after 5 mins by trypan blue dye based fluorescence quenching method
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Long-chain fatty acid transport protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
- Properties:
- ChEMBL ID: CHEMBL3716578
- Molecule type: Small molecule
- Molecular weight: 456.89
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 93.3
- LogP: 5.51
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Br)cc2C12NN=C(c1ccccc1)S2
- Properties:
- ChEMBL ID: CHEMBL238012
- Molecule type: Small molecule
- Molecular weight: 360.24
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.49
- LogP: 3.25
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.17