jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 in mouse liver Microsome using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL91
- Preferred name: MICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.14
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.02; units nM; pChEMBL 10.7

## Query Molecule B
- Canonical SMILES: CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5170790
- Molecular weight: 484.39
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 7.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cnc(Nc3cc(CN4CCCC4)ccn3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL221875
- Molecule type: Small molecule
- Molecular weight: 336.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 41.05
- LogP: 4.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: N#Cc1cnc(Nc2cc(CN3CCN(C(N)=O)CC3)ccn2)s1
- Properties:
- ChEMBL ID: CHEMBL375306
- Molecule type: Small molecule
- Molecular weight: 343.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.17
- LogP: 1.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from Candida albicans
- Assay organism: Candida albicans
- Target name: Lanosterol synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCCC(C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL64905
- Molecule type: Small molecule
- Molecular weight: 446.79
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.53
- LogP: 9.6
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.22; units nM; pChEMBL 9.66

## Query Molecule B
- Canonical SMILES: CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL63335
- Molecule type: Small molecule
- Molecular weight: 432.76
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.53
- LogP: 9.21
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as inhibition of cell viability after 3 days by trypan blue dye exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)CC)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3577110
- Molecule type: Small molecule
- Molecular weight: 426.56
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.71
- LogP: 6.62
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CCCC(C)n1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)CCC)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3577111
- Molecule type: Small molecule
- Molecular weight: 454.62
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.71
- LogP: 7.4
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of [3H]NE uptake at human NET H178N mutant expressed in african green monkey COS1 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: COS-1
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL503461
- Molecule type: Protein
- Molecular weight: 1408.68
- Heavy atoms: 95
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 23
- TPSA: 541.98
- LogP: -5.63
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.04

## 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: CNCCCN1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL72
- Preferred name: DESIPRAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RSV RNA polymerase assessed as RNA products using TNA template by SPA primer extension enzymatic assay
- Assay organism: Respiratory syncytial virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)NS(C)(=O)=O)C(F)(F)F)cn2cc(CO)nc12
- Properties:
- ChEMBL ID: CHEMBL5569812
- Molecular weight: 653.61
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 164.38
- LogP: 2.37
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.4; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL5564908
- Molecular weight: 561.51
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.57
- LogP: 4.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 9.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)Cc3ccc(OC)cc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4202729
- Molecule type: Small molecule
- Molecular weight: 920.17
- Heavy atoms: 65
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 182.14
- LogP: 3.23
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15960; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)c3ccc(Br)cc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4210628
- Molecule type: Small molecule
- Molecular weight: 955.01
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.91
- LogP: 4.06
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
- Assay organism: Leishmania major
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL268914
- Molecule type: Small molecule
- Molecular weight: 242.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.79
- LogP: 0.74
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6025.6; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 9.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: Proteinase-activated receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3716552
- Preferred name: BMS-986141
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 561.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 104.22
- LogP: 5.63
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.35; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: COc1cc(F)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4871001
- Molecule type: Unknown
- Molecular weight: 355.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to biotinylated CECR2 (unknown origin) expressed in Escherichia coli at 0.2 to 1 uM by Biolayer Interferometric analysis
- Assay organism: Homo sapiens
- Target name: Chromatin remodeling regulator CECR2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3769590
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## 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: CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3739699
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in DBA/2 mouse assessed as prevention of audiogenic seizures at 100 umol/kg, ip administered 30 mins prior to testing
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CC2CCN(CC(=O)c3c[nH]c4ccc(O)cc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3764294
- Molecule type: Small molecule
- Molecular weight: 362.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.33
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## 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: CCc1ccc(CC2CCN(CC(=O)c3c[nH]c4ccc(O)cc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3765265
- Molecule type: Small molecule
- Molecular weight: 376.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.33
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluo-4 AM dye based FLIPR assay
- Assay organism: Homo sapiens
- Target name: Transient receptor potential cation channel subfamily V member 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL4533534
- Molecule type: Unknown
- Molecular weight: 491.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 135.77
- LogP: 1.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CO)cc1F
- Properties:
- ChEMBL ID: CHEMBL4437649
- Molecule type: Unknown
- Molecular weight: 427.84
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.75
- LogP: 0.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential by two electrode voltage-clamp assay
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+]12CCC(CC1)N(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)o1)CC2
- Properties:
- ChEMBL ID: CHEMBL4785409
- Molecule type: Unknown
- Molecular weight: 379.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 33.45
- LogP: 4.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.45
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 322; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: O=C(c1ccco1)N1CCN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL4777431
- Molecule type: Unknown
- Molecular weight: 220.27
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.69
- LogP: 1.2
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on growth parameter in disease-susceptible Cenchrus americanus cultivar 7042S assessed as increase in prodcutive tillers at 20 mM applied to seeds prior to sowing measured after 60 days relative to control
- Assay organism: Cenchrus americanus
- Target name: Cenchrus americanus
- Target type: ORGANISM
- Target organism: Cenchrus americanus

## Reference Molecule A
- Canonical SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
- Properties:
- ChEMBL ID: CHEMBL1534
- Preferred name: RIBOFLAVIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 376.37
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 161.56
- LogP: -1.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## 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: O=C(O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL573
- Preferred name: NIACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 123.11
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 0.78
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1