jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Hen egg white lysozyme fibril formation assessed as decrease in conformational transition from alpha-helix to beta-sheet after 7 days by Raman spectroscopic assay
- Assay organism: Gallus gallus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)[C@@H]2C3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Nc2ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL5198462
- Molecular weight: 479.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.56

## 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(=O)[C@@H]2C3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Nc2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5200129
- Molecular weight: 479.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against 0 MOI HIV1 BAL infected in human T lymphocyte cells by p24 antigen ELISA in presence of 10% FBS
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: Lymphocyte
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@@H](CO)C(C)C
- Properties:
- ChEMBL ID: CHEMBL408699
- Molecule type: Small molecule
- Molecular weight: 447.89
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.76
- LogP: 4.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
- Properties:
- ChEMBL ID: CHEMBL414850
- Molecule type: Small molecule
- Molecular weight: 430.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.49
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced channel currents by whole cell patch clamp method
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily M member 8
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4295040
- Molecule type: Small molecule
- Molecular weight: 398.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 4.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4282067
- Molecule type: Small molecule
- Molecular weight: 398.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 4.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse L1210 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.9; units nM; pChEMBL 8.16

## Query Molecule B
- Canonical SMILES: O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1802501
- Molecule type: Small molecule
- Molecular weight: 352.8
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 2.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc4ccccc4n3)oc12
- Properties:
- ChEMBL ID: CHEMBL4742050
- Molecule type: Unknown
- Molecular weight: 413.43
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.79
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 117.6; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccncc3N)oc12
- Properties:
- ChEMBL ID: CHEMBL4746873
- Molecule type: Unknown
- Molecular weight: 378.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.81
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at muscarinic M3 receptor in Albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced contraction
- Assay organism: Cavia porcellus
- Assay tissue: Trachea
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[N+]1(CCc2ccccc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
- Properties:
- ChEMBL ID: CHEMBL223668
- Molecule type: Small molecule
- Molecular weight: 462.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.34
- LogP: 4.7
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.32
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.5; units nM; pChEMBL 8.35; comment Antagonist

## Query Molecule B
- Canonical SMILES: C[N+]1(CC(=O)c2cccc(F)c2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1
- Properties:
- ChEMBL ID: CHEMBL222449
- Molecule type: Small molecule
- Molecular weight: 494.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.29
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)ccc1C
- Properties:
- ChEMBL ID: CHEMBL3765504
- Molecule type: Small molecule
- Molecular weight: 380.53
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 3.88
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54000; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CCOc1cc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)ccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3765322
- Molecule type: Small molecule
- Molecular weight: 486.66
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.01
- LogP: 5.54
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OCCN2CCN(C(=O)c3cc4c(Cl)cccc4[nH]3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4474192
- Molecule type: Unknown
- Molecular weight: 413.91
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.8
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)N2CCN(CCOc3cccnc3)CC2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4468192
- Molecule type: Unknown
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.46
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NI
- Label type: binary
- Binary semantics: activity
- Target name: MDA-MB-453
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL291678
- Molecule type: Small molecule
- Molecular weight: 688.76
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 187.92
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.16

## 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 NI; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)NC(=O)C[C@@H](Cc2cccc3ccccc23)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL90990
- Molecule type: Small molecule
- Molecular weight: 705.75
- Heavy atoms: 50
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 217.02
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human RXFP4 transfected in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production by beta-galactosidase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Relaxin-3 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC(C)(C)C)NC(=O)[C@H](CSCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCNC(C)=O)C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3099867
- Molecule type: Unknown
- Molecular weight: 2601.12
- Heavy atoms: 176
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 40
- TPSA: 1126.1
- LogP: -12.03
- Rotatable bonds: 92
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3099869
- Molecule type: Protein
- Molecular weight: 2854.31
- Heavy atoms: 202
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 39
- TPSA: 1211.23
- LogP: -11.1
- Rotatable bonds: 92
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
- Assay organism: Bos taurus
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL171646
- Molecule type: Small molecule
- Molecular weight: 333.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.03
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2sncc2-c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL514950
- Molecule type: Small molecule
- Molecular weight: 281.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 22.12
- LogP: 4.79
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in absence of probenecid
- Assay organism: Homo sapiens
- Target name: N-formyl peptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3590074
- Molecule type: Small molecule
- Molecular weight: 525.65
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.14
- LogP: 5.32
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3589946
- Molecule type: Small molecule
- Molecular weight: 555.68
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 117.37
- LogP: 5.33
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ratio of Ki for eNOS to Ki for nNOS
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
- Properties:
- ChEMBL ID: CHEMBL510760
- Molecule type: Small molecule
- Molecular weight: 235.33
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 88.99
- LogP: -0.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1068; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL474637
- Molecule type: Small molecule
- Molecular weight: 373.93
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 75
- LogP: 2.14
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of rat PXR expressed in human HepG2 cells up to 46 uM after 24 hrs by luciferase reporter gene based luminescent analysis
- Assay organism: Rattus norvegicus
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCC1(C(C)CCC)C(=O)[N-]C(=S)NC1=O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1201065
- Preferred name: THIAMYLAL SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 276.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.27
- LogP: -0.7
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.31

## 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 Inactive

## Query Molecule B
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL79834
- Preferred name: SPIRAMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 383.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 6His-tagged recombinant STING G230A/R293Q double mutant CTD (139 to 37 residues) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4867353
- Molecule type: Unknown
- Molecular weight: 345.26
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110
- LogP: 1.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1390; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: C#Cc1cc(NC(=O)c2ccc(-c3ccnnc3)nn2)c(C(=O)O)cc1F
- Properties:
- ChEMBL ID: CHEMBL5424638
- Molecular weight: 363.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.96
- LogP: 2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.21