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 SARS-CoV-2 spike glycoprotein expressed in HEK293T cells transfected with pAAV-CAG-HnCovS-RFP assessed as inhibition of membrane fusion to Huh-7 cells expressing hACE2 at 30 uM measured after 4 hrs by cell-cell fusion based fluorescence assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: HEK293T
- Target name: Spike glycoprotein
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5094996
- Molecule type: Unknown
- Molecular weight: 4072.63
- Heavy atoms: 286
- Hydrogen bond donors: 58
- Hydrogen bond acceptors: 56
- TPSA: 1784.96
- LogP: -16.9
- Rotatable bonds: 132
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## 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: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5088335
- Molecule type: Unknown
- Molecular weight: 4057.62
- Heavy atoms: 285
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 55
- TPSA: 1758.94
- LogP: -15.98
- Rotatable bonds: 130
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4100715
- Molecule type: Small molecule
- Molecular weight: 369.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.84
- LogP: 3.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7
- type IC50; relation =; value 12; units nM; pChEMBL 7.92
- type IC50; relation =; value 12; units nM; pChEMBL 7.92; comment 1141305

## Query Molecule B
- Canonical SMILES: N#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4796997
- Molecule type: Unknown
- Molecular weight: 385.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.22
- LogP: 2.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Tumor necrosis factor alpha converting enzyme
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL95414
- Molecule type: Small molecule
- Molecular weight: 595.72
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 126.34
- LogP: 4.64
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- 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; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL318252
- Molecule type: Small molecule
- Molecular weight: 551.71
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.04
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DAPK1 (unknown origin) in presence of 33P-ATP radiolabeled kinase assay
- Assay organism: Homo sapiens
- Target name: Death-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(OCc3ccccc3)ncnc2n1C(C)C
- Properties:
- ChEMBL ID: CHEMBL5439149
- Molecular weight: 282.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.83
- LogP: 3.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: CC(C)(C)n1c(-c2ccccc2)nc2c(OCc3ccccc3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5412508
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.83
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(/C=C/c2ccc3ccc(OC)cc3[n+]2CC)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL585502
- Molecule type: Small molecule
- Molecular weight: 488.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.35
- LogP: 2.18
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## 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 9342.98; units nM; pChEMBL 5.03; comment Active
- type IC50; relation =; value 2199; units nM; pChEMBL 5.66; comment Active
- type IC50; relation =; value 1901.5; units nM; pChEMBL 5.72; comment Active

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL117
- Preferred name: CHRYSIN
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the growth inhibition of L1210 cell at a duration of 48 h
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(O)c(=O)ccn1CCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL150911
- Molecule type: Small molecule
- Molecular weight: 310.44
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 92.31
- LogP: 0.56
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cc1c(O)c(=O)ccn1C
- Properties:
- ChEMBL ID: CHEMBL70927
- Preferred name: DEFERIPRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 139.15
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 0.4
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
- Assay organism: Homo sapiens
- Assay cell type: V79MZh
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
- Properties:
- ChEMBL ID: CHEMBL442373
- Molecule type: Small molecule
- Molecular weight: 301.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 71.82
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.5; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2oc2c(OCC3CC3)ccc(Cn3ccnc3)c12
- Properties:
- ChEMBL ID: CHEMBL2333334
- Molecule type: Small molecule
- Molecular weight: 346.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dopamine D1 receptor (unknown origin) assessed as binding constant
- Assay organism: Homo sapiens
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5074765
- Molecule type: Unknown
- Molecular weight: 487.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5079653
- Molecule type: Unknown
- Molecular weight: 501.5
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 6.88
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prostaglandin E2 receptor EP4 subtype
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COCCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL303532
- Molecule type: Small molecule
- Molecular weight: 482.66
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.06
- LogP: 2.98
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.26

## 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 Ki; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCCc2nc(C(=O)O)co2)c1
- Properties:
- ChEMBL ID: CHEMBL1933720
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.87
- LogP: 2.76
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Sporothrix schenckii at 50 ug/ml
- Assay organism: Sporothrix schenckii
- Target name: Sporothrix schenckii
- Target type: ORGANISM
- Target organism: Sporothrix schenckii

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2ccc(Cl)cc2Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3402631
- Molecule type: Small molecule
- Molecular weight: 578.95
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.74
- LogP: 7.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.23

## 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: CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2cccc(Cl)c2Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3402630
- Molecule type: Small molecule
- Molecular weight: 578.95
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.74
- LogP: 7.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Trace amine-associated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(Cc1c[nH]cn1)c1nccc(Cl)n1
- Properties:
- ChEMBL ID: CHEMBL2206389
- Molecule type: Small molecule
- Molecular weight: 251.72
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.7
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.85

## 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 Ki; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: c1ccc(CN(Cc2c[nH]cn2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL348369
- Molecule type: Small molecule
- Molecular weight: 263.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 31.92
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the ability to inhibit AMPA (5 uM) induced depolarizations in rat cortical wedge preparation
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL10182
- Molecule type: Small molecule
- Molecular weight: 309.35
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.62
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12
- Properties:
- ChEMBL ID: CHEMBL222519
- Preferred name: NBQX
- Molecule type: Small molecule
- Molecular weight: 336.29
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 169.54
- LogP: 0.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against intracellular amastigote form of Leishmania donovani MHOM/IN/80/Dd8 expressing luciferase gene infected in mouse J774A1 cells after 72 hrs by luminescence analysis
- Assay organism: Leishmania donovani
- Assay cell type: J774.A1
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccnc3)c2O)O1
- Properties:
- ChEMBL ID: CHEMBL2331603
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 5.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(C=O)ccc3O)c2O)O1
- Properties:
- ChEMBL ID: CHEMBL2336169
- Molecule type: Small molecule
- Molecular weight: 418.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human RT112 cells by accumulation of cells at G2+M phase at 3 uM after 24 hrs by propidium iodide-staining-based flow cytometry (Rvb = 14%)
- Assay organism: Homo sapiens
- Assay cell type: RT-112
- Target name: RT-112
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(/C=C/C(=O)c2cn(C)c3ccccc23)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1834566
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.69
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## 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: COc1cc(OC)c(/C=C/C(=O)c2cn(C)c3ccc(OC)cc23)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1834568
- Molecule type: Small molecule
- Molecular weight: 381.43
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.92
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at URP-activated RLucII-tagged Galpha-i (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma by BRET assay (Rvb = 7.1 +/- 0.19 No_unit)
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCc4ccccc4)ccc32)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5414487
- Molecular weight: 700.28
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.26
- LogP: 8.31
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 147.91; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5421473
- Molecular weight: 776.38
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.26
- LogP: 9.64
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.99