jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes co-expressing RGS4 measured after 60 mins by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL260374
- Preferred name: THIOPERAMIDE
- Molecule type: Small molecule
- Molecular weight: 292.45
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 43.95
- LogP: 2.8
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 39.81; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cl.Cl.NCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL1533310
- Preferred name: HISTAMINE DIHYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 184.07
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 0.75
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method
- Assay organism: Homo sapiens
- Target name: Glutamate carboxypeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3309668
- Molecule type: Small molecule
- Molecular weight: 539.54
- Heavy atoms: 38
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 232.49
- LogP: 0.56
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.38; units nM; pChEMBL 9.42

## Query Molecule B
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3309667
- Molecule type: Small molecule
- Molecular weight: 1322.53
- Heavy atoms: 91
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 22
- TPSA: 401.45
- LogP: 0.51
- Rotatable bonds: 62
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at adenosine A1 receptor
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNN3CCCCCC3)ccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL1087727
- Molecule type: Small molecule
- Molecular weight: 399.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.14
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 114; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: Nc1nc(-c2ccc(Cl)o2)c2c(n1)-c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL1097494
- Molecule type: Small molecule
- Molecular weight: 297.7
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.01
- LogP: 3.18
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human monoamine transporter expressed in HEK293 cells assessed as receptor-mediated compound uptake
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCc1c2ccccc2cc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2147525
- Molecule type: Small molecule
- Molecular weight: 221.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.66

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

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

## Query Molecule B
- Canonical SMILES: NCCN1C(=O)c2cccc3c(N)ccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL2147529
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.42
- LogP: 0.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required for antiviral activity against HIV strain PM16 by XTT assay
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138187
- Molecule type: Small molecule
- Molecular weight: 767.88
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 115.06
- LogP: 12.75
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 1
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL18
- Preferred name: ETHOXZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 1.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)Oc2ccccc2/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL430213
- Molecule type: Small molecule
- Molecular weight: 501.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 144.99
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 3-dehydroquinate dehydratase
- Target type: SINGLE PROTEIN
- Target organism: Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)

## Reference Molecule A
- Canonical SMILES: C=CCC1=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C[C@]1(O)C(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1823568
- Molecule type: Small molecule
- Molecular weight: 398.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 110.05
- LogP: -2.14
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## 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: O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1cccs1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1823567
- Molecule type: Small molecule
- Molecular weight: 404.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 110.05
- LogP: -2.57
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Leishmania donovani LV9 axenic amastigotes incubated for 72 hrs by resazurin dye based assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)NC1CCC(N(CCCN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CCCN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4247390
- Molecule type: Small molecule
- Molecular weight: 760.96
- Heavy atoms: 55
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.05
- LogP: 9.87
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCCCCNCCCN(Cc1cccc(-c2ccccc2)c1)Cc1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4241270
- Molecule type: Small molecule
- Molecular weight: 577.81
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 8.31
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Heart
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5084067
- Molecule type: Unknown
- Molecular weight: 488.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5071942
- Molecule type: Unknown
- Molecular weight: 601.67
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 168.14
- LogP: 1.95
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs under CoCl2-induced hypoxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccc(F)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
- Properties:
- ChEMBL ID: CHEMBL4786073
- Molecule type: Unknown
- Molecular weight: 451.45
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 190.9
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11300; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn3c(N)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4747714
- Molecule type: Unknown
- Molecular weight: 447.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 190.9
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
- Assay organism: Homo sapiens
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(F)cccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL4862169
- Molecule type: Unknown
- Molecular weight: 443.87
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 4.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)Nc1cccc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL5523608
- Molecular weight: 439.31
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.33
- LogP: 4.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of adipogenic cocktail-induced GR-alpha nuclear translocation in mouse 3T3-L1 cells at 1 uM after 8 hrs by immunofluorescence assay
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C(C)=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4777806
- Molecule type: Unknown
- Molecular weight: 564.68
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.2
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.32

## 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: CC1=C[C@@H]2[C@@H](C1=O)[C@H](O)C(C)=C[C@H]1[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]21O
- Properties:
- ChEMBL ID: CHEMBL4756484
- Molecule type: Unknown
- Molecular weight: 522.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP12
- Assay organism: Homo sapiens
- Target name: Macrophage metalloelastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(N3CCOC3=O)ccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL552313
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.01
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: Cc1ccc(OC(=O)Nc2ccc3c(c2)sc2cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL549756
- Molecule type: Small molecule
- Molecular weight: 512.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.8
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine pancrease lipase type 2 assessed as decrease in 4-MU formation using 4-MUO as substrate preincubated for 3 mins followed by substrate addition and measured for 40 mins by fluorescence assay
- Assay organism: Sus scrofa domesticus
- Assay tissue: Pancreas
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4782665
- Molecule type: Unknown
- Molecular weight: 778.9
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 223.78
- LogP: 0.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7600; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CCC(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4744806
- Molecule type: Unknown
- Molecular weight: 792.93
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 223.78
- LogP: 1.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human A431 cells assessed as cell growth at 10 uM pretreated for 24 hrs measured after 68 hrs of drug removel by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.FC(F)(F)c1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1
- Properties:
- ChEMBL ID: CHEMBL602493
- Molecule type: Small molecule
- Molecular weight: 383.76
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 4.59
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## 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: Cl.FC(F)(F)c1cccc(Nc2ncnc3cc4c(cc23)OCCCO4)c1
- Properties:
- ChEMBL ID: CHEMBL602091
- Molecule type: Small molecule
- Molecular weight: 397.78
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 4.98
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1