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 human recombinant HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/NCoR1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCN(CCCCCCC(=O)NO)c1ncc(C(=O)NCCCn2ccnc2)s1
- Properties:
- ChEMBL ID: CHEMBL4170617
- Molecule type: Small molecule
- Molecular weight: 464.64
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.38
- LogP: 3.47
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.67; units nM; pChEMBL 9.17

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCCCn2ccnc2)s1)NO
- Properties:
- ChEMBL ID: CHEMBL4163681
- Molecule type: Small molecule
- Molecular weight: 502.62
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.38
- LogP: 3.76
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of PI3K/mTOR in human MDA-MB-361 cells xenografted nude mouse assessed as reduction of AKT phosphorylation at S473 at 25 mg/kg, iv after 8 hrs by immunoblotting
- Assay organism: Mus musculus
- Assay cell type: MDA-MB-361
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL592445
- Preferred name: GEDATOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 615.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.29
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## 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: CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(O[C@H]4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1808977
- Molecule type: Small molecule
- Molecular weight: 590.69
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 134.28
- LogP: 2.82
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
- Properties:
- ChEMBL ID: CHEMBL385220
- Molecule type: Small molecule
- Molecular weight: 348.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.02
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1301; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
- Properties:
- ChEMBL ID: CHEMBL213197
- Molecule type: Small molecule
- Molecular weight: 331.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.09
- LogP: 5
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to HCV NS3 helicase assessed as inhibition of ethidium bromide DNA intercalation by gel migration retardation assay
- Assay organism: Hepatitis C virus
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: COc1cccc2c(=O)c3cccc(C(=O)Nc4ccccn4)c3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL1089152
- Molecule type: Small molecule
- Molecular weight: 345.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.08
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1cccc2c(=O)c3cccc(C(=O)Nc4cccnc4)c3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL1089153
- Molecule type: Small molecule
- Molecular weight: 345.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.08
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human BXPC3 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: BXPC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)c2ccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL203172
- Molecule type: Small molecule
- Molecular weight: 463.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.26
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)c2cccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc23)CC1
- Properties:
- ChEMBL ID: CHEMBL380627
- Molecule type: Small molecule
- Molecular weight: 463.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.26
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS peptide as substrate
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3589674
- Molecule type: Small molecule
- Molecular weight: 402.84
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.21
- LogP: 5.9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
- Properties:
- ChEMBL ID: CHEMBL3589671
- Molecule type: Small molecule
- Molecular weight: 422.61
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 4.83
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Rift Valley fever virus
- Assay organism: Rift Valley fever virus
- Target name: Rift Valley fever virus
- Target type: ORGANISM
- Target organism: Rift Valley fever virus

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1077554
- Preferred name: EURYJANICIN A
- Molecule type: Protein
- Molecular weight: 827
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 222.14
- LogP: 1.07
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.17

## 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@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1077557
- Preferred name: EURYJANICIN C
- Molecule type: Protein
- Molecular weight: 767.97
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 206.35
- LogP: 0.78
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1923683
- Molecule type: Small molecule
- Molecular weight: 333.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.65
- LogP: 1.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4793; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1923676
- Molecule type: Small molecule
- Molecular weight: 352.84
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.63
- LogP: 2.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Radioprotective activity against gamma-irradiated p53-inactive human Jurkat cells at after 18 hrs by erythrosine B dye-exclusion test
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c2ccc(C)nc12
- Properties:
- ChEMBL ID: CHEMBL3310657
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 96.88
- LogP: 1.05
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## 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: CNS(=O)(=O)c1cc(S(=O)(=O)NC)c2ccc(C)nc2c1O
- Properties:
- ChEMBL ID: CHEMBL3310650
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.46
- LogP: 0.07
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## 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: Inhibition of recombinant LTK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Leukocyte tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
- Properties:
- ChEMBL ID: CHEMBL4105329
- Molecule type: Small molecule
- Molecular weight: 470.96
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.06
- LogP: 6.1
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 299.5; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccc(F)cc3O)cc12
- Properties:
- ChEMBL ID: CHEMBL4075917
- Molecule type: Small molecule
- Molecular weight: 454.51
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.06
- LogP: 5.59
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit Bis-ANS activity by recombinant heat shock protein 90 (rHSP90) conformational assay
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL127839
- Molecule type: Small molecule
- Molecular weight: 794.95
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 186.59
- LogP: 4.75
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)C(C)=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL126862
- Molecule type: Small molecule
- Molecular weight: 615.68
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 200.42
- LogP: 1.47
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha 2A adrenergic receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cnc2c(c1)CN[C@@H](CN(CCCCNC1COC1)[C@H]1CCCc3cccnc31)C2
- Properties:
- ChEMBL ID: CHEMBL5083458
- Molecule type: Unknown
- Molecular weight: 421.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.31
- LogP: 2.64
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5077132
- Molecule type: Unknown
- Molecular weight: 463.67
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 53.52
- LogP: 3.76
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of yeast G6PD
- Assay organism: Saccharomyces cerevisiae
- Target name: Glucose-6-phosphate 1-dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL36327
- Preferred name: EPICATECHIN GALLATE
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL129451
- Preferred name: (-)-CATECHINGALLATE
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4128926
- Molecule type: Small molecule
- Molecular weight: 583.78
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.46
- LogP: 5.76
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.12; units nM; pChEMBL 9.92

## Query Molecule B
- Canonical SMILES: CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4128575
- Molecule type: Small molecule
- Molecular weight: 597.8
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.46
- LogP: 6.15
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 10.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasmin using H-D-Val-Leu-LyspNA (S-2251) peptide as substrate assessed as reduction of enzyme hydrolytic activity
- Assay organism: Homo sapiens
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(CN2C(=O)CN(c3ccc(OCc4ccncc4)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
- Properties:
- ChEMBL ID: CHEMBL3238376
- Molecule type: Small molecule
- Molecular weight: 581.64
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 172.36
- LogP: 2.66
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4C(N)=O)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
- Properties:
- ChEMBL ID: CHEMBL3238378
- Molecule type: Small molecule
- Molecular weight: 609.65
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 202.56
- LogP: 2.58
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4