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 ribonuclease H
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccccc(=O)c1O
- Properties:
- ChEMBL ID: CHEMBL1275969
- Preferred name: ALPHA-THUJAPLICIN
- Molecule type: Small molecule
- Molecular weight: 164.2
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 1.88
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## 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: O=c1cccccc1O
- Properties:
- ChEMBL ID: CHEMBL121188
- Preferred name: TROPOLONE
- Molecule type: Small molecule
- Molecular weight: 122.12
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 0.75
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harboring EGFR D770_N771insSVD by CellTiter-Glo assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL5565503
- Molecular weight: 579.1
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.27
- LogP: 7.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61.6; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL5572476
- Molecular weight: 622.14
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 8.31
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: ADAM metallopeptidase with thrombospondin type 1 motif 4
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@](CNC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)C2CC2)(C2CC2)N1
- Properties:
- ChEMBL ID: CHEMBL3980860
- Molecule type: Small molecule
- Molecular weight: 409.41
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 2.38
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7; comment 347022
- type IC50; relation =; value 101; units nM; pChEMBL 7; comment 347030

## Query Molecule B
- Canonical SMILES: C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4066965
- Molecule type: Small molecule
- Molecular weight: 383.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 1.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV 1b by replicon based assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)CCn1cc(-c2ccco2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O
- Properties:
- ChEMBL ID: CHEMBL412121
- Molecule type: Small molecule
- Molecular weight: 520.59
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 160.07
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccnc21
- Properties:
- ChEMBL ID: CHEMBL210158
- Molecule type: Small molecule
- Molecular weight: 505.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 159.82
- LogP: 2.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1558403
- Molecule type: Small molecule
- Molecular weight: 385.81
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.41
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.46

## 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 IC50; value 33612; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCCCN(Cc1ccco1)C(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
- Properties:
- ChEMBL ID: CHEMBL1307632
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 81.48
- LogP: 3.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against ET-1 stimulated arachidonic acid release in rabbit renal artery vascular smooth muscle cells
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL86703
- Molecule type: Protein
- Molecular weight: 910.08
- Heavy atoms: 66
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 264.99
- LogP: 3.78
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL313344
- Molecule type: Protein
- Molecular weight: 901.07
- Heavy atoms: 65
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 269.43
- LogP: 3.39
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP3A4 (unknown origin) at 10 uM
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4874266
- Molecule type: Unknown
- Molecular weight: 520.72
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 5.99
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4876288
- Molecule type: Unknown
- Molecular weight: 520.72
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 6.21
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL221300
- Molecule type: Small molecule
- Molecular weight: 300.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## 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: COc1cc(O)cc(/C=C/c2ccc(O)cc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL219219
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 3.29
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HT-29 cells assessed as inhibition of cell growth after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)SCc1ccc2c(c1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3780653
- Molecule type: Small molecule
- Molecular weight: 332.81
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.01
- LogP: 3.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: Br.Br.N=C(N)[Se]Cc1nc2ccccc2nc1C[Se]C(=N)N
- Properties:
- ChEMBL ID: CHEMBL3781947
- Molecule type: Small molecule
- Molecular weight: 562.03
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.52
- LogP: 0.98
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NNC(=O)Cc2ccccc2)SCCS3)cc1
- Properties:
- ChEMBL ID: CHEMBL3092096
- Molecule type: Small molecule
- Molecular weight: 491.66
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.58
- LogP: 2.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 679; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
- Properties:
- ChEMBL ID: CHEMBL3092102
- Molecule type: Small molecule
- Molecular weight: 430.57
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.78
- LogP: 1.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Prodrug activation in Clostridium perfringens assessed as prednisolone release under anaerobic conditions at 50 uM up to 24 hrs by HPLC analysis
- Assay organism: Clostridium perfringens
- Target name: Clostridium perfringens
- Target type: ORGANISM
- Target organism: Clostridium perfringens

## Reference Molecule A
- Canonical SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCc1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2335079
- Molecule type: Small molecule
- Molecular weight: 537.61
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 144.04
- LogP: 3.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.3

## 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 Drug metabolism; comment Active

## Query Molecule B
- Canonical SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])O1
- Properties:
- ChEMBL ID: CHEMBL2335078
- Molecule type: Small molecule
- Molecular weight: 593.67
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 142.27
- LogP: 4.42
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 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: Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4863523
- Molecule type: Unknown
- Molecular weight: 444.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 127.65
- LogP: 3.24
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14454.4; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4853107
- Molecule type: Unknown
- Molecular weight: 402.57
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.42
- LogP: 2.77
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PPARgamma in mouse peritoneal macrophages assessed as increase in Dectin-1 mRNA expression treated for 5 hrs by qRT-PCR analysis
- Assay organism: Mus musculus
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC1C=C(C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3318192
- Molecule type: Small molecule
- Molecular weight: 280.45
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 5.56
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.35

## 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: C=C1CC(CCCC)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3318183
- Molecule type: Small molecule
- Molecular weight: 154.21
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.05
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 899L cells after 4 days by propidium iodide assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cn1)C(=O)C(NCl)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL1079853
- Preferred name: MANSOURAMYCIN B
- Molecule type: Small molecule
- Molecular weight: 222.63
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.4
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13910; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c(cn1)C(=O)C(N)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL1080354
- Preferred name: MANSOURAMYCIN C
- Molecule type: Small molecule
- Molecular weight: 232.19
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.35
- LogP: 0.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis
- Assay organism: Mycobacterium tuberculosis H37Rv
- Target name: Biotin--[acetyl-CoA-carboxylase] ligase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CNC[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O1
- Properties:
- ChEMBL ID: CHEMBL4299219
- Molecule type: Small molecule
- Molecular weight: 656.84
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 207.72
- LogP: 0.35
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.32; units nM; pChEMBL 9.49

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1
- Properties:
- ChEMBL ID: CHEMBL4299221
- Molecule type: Small molecule
- Molecular weight: 638.87
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 189.26
- LogP: 1.77
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.27