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 gamma secretase-mediated Abeta40 production
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)NC1CCC2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OCC2C1
- Properties:
- ChEMBL ID: CHEMBL1089631
- Molecule type: Small molecule
- Molecular weight: 455.91
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 3.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1)C12CCC(O)CC1COc1c(F)ccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL1089525
- Molecule type: Small molecule
- Molecular weight: 414.86
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prostaglandin E2 receptor EP1 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1N(Cc1nnc(CNc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL233157
- Molecule type: Small molecule
- Molecular weight: 492.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.56
- LogP: 4.96
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 794.33; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL220820
- Molecule type: Small molecule
- Molecular weight: 388.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 5.77
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from human cloned delta opioid receptor
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(C)cc4)[C@@H](C2)N(C)CC[C@]315
- Properties:
- ChEMBL ID: CHEMBL2113297
- Molecule type: Small molecule
- Molecular weight: 514.67
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.03
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 246; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL2113311
- Molecule type: Small molecule
- Molecular weight: 472.63
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.96
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor; alpha4/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2323566
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
- Properties:
- ChEMBL ID: CHEMBL2323569
- Molecule type: Small molecule
- Molecular weight: 242.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against Oryza sativa (rice)
- Assay organism: Oryza sativa
- Target name: Oryza sativa
- Target type: ORGANISM
- Target organism: Oryza sativa

## Reference Molecule A
- Canonical SMILES: Cc1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2273054
- Molecule type: Small molecule
- Molecular weight: 294.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## 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: Clc1ccccc1-c1nnc(SCc2nc3ccccc3[nH]2)o1
- Properties:
- ChEMBL ID: CHEMBL2268530
- Molecule type: Small molecule
- Molecular weight: 342.81
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.6
- LogP: 4.56
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dose required to inhibit cell growth was determined against K562 cell line of chronic myelogenous leukemia
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCc1ccc(NC(=O)NCCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL159887
- Molecule type: Small molecule
- Molecular weight: 282.81
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## 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 IC50; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: CCCNC(=O)Nc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL349708
- Molecule type: Small molecule
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human [U-15N]CXCL12 L36C/A65C dimer mutant expressed in Escherichia coli assessed as induction of chemical shift perturbations at W57 residues by 2D 1H-15N SOFAST HMQC NMR spectroscopy
- Assay organism: Homo sapiens
- Target name: Stromal cell-derived factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL1465185
- Molecule type: Small molecule
- Molecular weight: 345.33
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 117.61
- LogP: 0.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## 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: CC(C)O.CCCOc1ccc(C(Nc2ccc(F)cc2)P(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3818321
- Molecule type: Small molecule
- Molecular weight: 399.4
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 99.02
- LogP: 4.29
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC-6 using RHKK(Ac) as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3235118
- Molecule type: Small molecule
- Molecular weight: 580.69
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 162.07
- LogP: 3.49
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.12

## 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 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in CHO cell membrane for 1 hr by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(CC3CCCCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL3634251
- Molecule type: Small molecule
- Molecular weight: 434.62
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 5.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cccc4ccccc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL3634254
- Molecule type: Small molecule
- Molecular weight: 521.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc(/C=C/C(=O)NO)cc1)CC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5796974
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.85
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 980; units nM; pChEMBL 6.01; comment 1124048
- type IC50; relation =; value 75; units nM; pChEMBL 7.12; comment 1124105

## Query Molecule B
- Canonical SMILES: CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL4165724
- Molecule type: Small molecule
- Molecular weight: 346.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as cell proliferation inhibition incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5426408
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc[nH]3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5437016
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL259656
- Molecule type: Small molecule
- Molecular weight: 492.31
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48
- LogP: 5.42
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## 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; relation =; value 5.79; units %; comment Inactive

## Query Molecule B
- Canonical SMILES: CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL1834184
- Preferred name: BI 99179
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.44
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Peroxynitrite scavenging activity assessed as inhibition of DHR oxidation in presence of NaHCo3 at 500 uM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1cc(/C=C/c2ccccc2)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL228626
- Molecule type: Small molecule
- Molecular weight: 264.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

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

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

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL276915
- Preferred name: 7-HYDROXYFLAVONE
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 3.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasodilative activity against KCl-precontracted Sprague-Dawley rat thoracic aorta assessed as reduction in phenylepinephrine-induced contraction
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL85826
- Molecule type: Small molecule
- Molecular weight: 317.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.91
- LogP: 3.11
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 55100; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccc(Br)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL473363
- Molecule type: Small molecule
- Molecular weight: 396.24
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.91
- LogP: 3.87
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5177094
- Molecular weight: 402.85
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.35
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21.8; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5203955
- Molecular weight: 452.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.58
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rat Androgen receptor
- Assay organism: Rattus norvegicus
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1684194
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.4
- LogP: 3.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL1910411
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.64
- LogP: 2.4
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.58