jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 6His-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance analysis
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase tankyrase-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12
- Properties:
- ChEMBL ID: CHEMBL2381633
- Molecule type: Small molecule
- Molecular weight: 253.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 3.64
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: COCCNC(=O)c1ccc(-c2ccc3c(C)cc(=O)[nH]c3c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2381639
- Molecule type: Small molecule
- Molecular weight: 370.84
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.19
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(O)cc4)C2O3)cc1
- Properties:
- ChEMBL ID: CHEMBL3589358
- Molecule type: Small molecule
- Molecular weight: 607.68
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 159.46
- LogP: 5.32
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13400; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)=C3c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3589694
- Molecule type: Small molecule
- Molecular weight: 620.72
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 151.26
- LogP: 5.34
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of matrix metalloprotease-3
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL296761
- Molecule type: Small molecule
- Molecular weight: 542.72
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 5.21
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## 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 IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL47728
- Molecule type: Small molecule
- Molecular weight: 436.6
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 3.63
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CaM kinase II
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCN3CCN(C)CC3)c2c1)C(=O)NC4=O
- Properties:
- ChEMBL ID: CHEMBL76464
- Molecule type: Small molecule
- Molecular weight: 509.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.74
- LogP: 3.97
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11600; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: COC(=O)C1CCN(CCc2cccc3c2[nH]c2c4ccc5ccn(C)c5c4c4c(c32)C(=O)NC4=O)CC1
- Properties:
- ChEMBL ID: CHEMBL72808
- Molecule type: Small molecule
- Molecular weight: 508.58
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.43
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT1080 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccccc1OS(=O)(=O)c1ccc(NC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4282005
- Molecule type: Small molecule
- Molecular weight: 375.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL84
- Preferred name: TOPOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.89
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qHTS for Inhibitors of TGF-b: Hit Validation in HepG2 Cells using COP promoter. (Class of assay: confirmatory)
- Assay cell type: HepG2
- Target name: Mothers against decapentaplegic homolog 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(NCc2ccco2)c2c(C)c(C)sc2n1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1504204
- Molecule type: Small molecule
- Molecular weight: 363.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.55
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## 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 Potency; value 10322.5; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1412039
- Molecule type: Small molecule
- Molecular weight: 538.98
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL196666
- Molecule type: Small molecule
- Molecular weight: 537.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.73
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc(-c2ccccc2)c(=O)n2c1sc1ccc(OC3CCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL4526128
- Molecule type: Unknown
- Molecular weight: 582.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.34
- LogP: 6.02
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U-937 cells assessed as inhibition of cell growth incubated for 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CCCl
- Properties:
- ChEMBL ID: CHEMBL5287929
- Molecular weight: 304.69
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 80.52
- LogP: 2.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## 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 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CCCO
- Properties:
- ChEMBL ID: CHEMBL5274406
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.75
- LogP: 1.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in mean cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1cnc2c1C(=O)c1ncn(CCCC)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL2024489
- Molecule type: Small molecule
- Molecular weight: 300.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.78
- LogP: 2.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL105
- Preferred name: MITOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.89
- LogP: -1.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 48 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)c(O)c3ccn21
- Properties:
- ChEMBL ID: CHEMBL3218978
- Molecule type: Small molecule
- Molecular weight: 543.53
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 121.23
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- 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 IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(O)c(OC)c(OC)cc4c23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3218976
- Molecule type: Small molecule
- Molecular weight: 529.5
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 132.23
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of RXRalpha in human HCT116 cells assessed as increase in p21 (WAF1/CIP1) protein expression at 30 to 60 uM incubated for 15 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL12089
- Preferred name: BERBERINE CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 0.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## 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: COc1ccc2c(c1)CC[n+]1cc3c(OC)cccc3cc1-2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4637527
- Molecule type: Unknown
- Molecular weight: 327.81
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.34
- LogP: 0.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiator activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP assessed as increase in forskolin-stimulated aninon permeability up to 25 uM after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1C
- Properties:
- ChEMBL ID: CHEMBL4159595
- Molecule type: Small molecule
- Molecular weight: 344.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.52
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.86

## 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: CSc1cccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4174717
- Molecule type: Small molecule
- Molecular weight: 327.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: DNA adenine methylase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: CC(C)COC(=O)c1cc(I)c2c(c1)C1C=CCC1C(C(=O)O)N2
- Properties:
- ChEMBL ID: CHEMBL5430969
- Molecular weight: 441.27
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C(O)C1Nc2c(I)cc(Br)cc2C2C=CCC12
- Properties:
- ChEMBL ID: CHEMBL5400357
- Molecular weight: 420.04
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.59
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
- Assay cell type: Sf9
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL8662
- Molecule type: Small molecule
- Molecular weight: 706.55
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 158.66
- LogP: 6.72
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL9252
- Molecule type: Small molecule
- Molecular weight: 674.67
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 148.4
- LogP: 6.2
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TNFalpha production in LPS-induced mouse peritoneal macrophages at 50 uM incubated for 24 hrs by sandwich ELISA method
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage cell
- Target name: Peritoneal macrophage cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C[C@@H](C(=O)N/N=C\c1ccccc1)N1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3580854
- Molecule type: Small molecule
- Molecular weight: 321.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.84
- LogP: 1.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## 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: C[C@@H](C(=O)NN)N1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3580852
- Molecule type: Small molecule
- Molecular weight: 233.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: -0.34
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1