jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of biotin-tagged TCI3136 binding from human recombinant MLKL at Cys86 residues in human HT-29 cell lysate assessed as biotin labeled ligand-protein complex pull down at 5 uM preincubated with compound for 1 hr followed by probe addition for 1 hrs and further incubated with biotinylation of probe by click chemistry reaction for 2 hrs by pull-down assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Mixed lineage kinase domain-like protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccn(Cc2cc(C#CCn3c(Cl)c(NC(=O)CCc4ccc(C)cc4)c(=O)n(C)c3=O)ccc2O)c1=O
- Properties:
- ChEMBL ID: CHEMBL5188408
- Molecular weight: 589.05
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.56
- LogP: 3.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.24

## 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: Cc1ccc(CCC(=O)Nc2c(Cl)n(CC#Cc3ccc(O)c(Cn4ccccc4=O)c3)c(=O)n(C)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5195950
- Molecular weight: 559.02
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.33
- LogP: 3.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (Opioid receptor delta 1)
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CO[C@]12C=C[C@@]3(C[C@@H]1N=C=S)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL606642
- Molecule type: Small molecule
- Molecular weight: 382.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 54.29
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NC(=O)CBr)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL291099
- Molecule type: Small molecule
- Molecular weight: 472.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 4.47
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Phosphodiesterase PDE1 Eurofins-Panlabs enzyme assay
- Assay organism: Bos taurus
- Target name: Phosphodiesterase PDE1
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1800285
- Preferred name: MSD-M1PAM
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.7
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; relation =; value 28; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
- Assay organism: Homo sapiens
- Target name: RNA demethylase ALKBH5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cnc2cc(-c3ccc(Cl)cc3)nn2c1)c1c(O)ccc([N+](=O)[O-])c1O
- Properties:
- ChEMBL ID: CHEMBL5429349
- Molecular weight: 410.77
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.86
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## 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 IC50; relation =; value 14440; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5401284
- Molecular weight: 578.46
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 157.16
- LogP: 5.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhi TA1537 by Ames test in absence of liver S9 fraction
- Assay organism: Salmonella enterica subsp. enterica serovar Typhi
- Target name: Salmonella typhi
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhi

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3233058
- Molecule type: Small molecule
- Molecular weight: 341.42
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 131.84
- LogP: 1.7
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Cc1ccc(Nc2cc(OCCN)nnc2C(N)=O)nc1C
- Properties:
- ChEMBL ID: CHEMBL3237567
- Molecule type: Small molecule
- Molecular weight: 302.34
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.04
- LogP: 0.67
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC-823 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1N([C@H]1O[C@]3(C[C@@H]1NC(=O)/C=C/C(C)CC(C)CCCCCC)[C@@H]1O[C@@H]1[C@](O)(CC(C)=O)[C@@H]1O[C@@H]13)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5554987
- Molecular weight: 863.11
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 153.34
- LogP: 6.04
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N3[C@@H]1N([C@H]1O[C@]3(C[C@@H]1NC(=O)/C=C/C(C)CC(C)CCCCCC)[C@@H]1O[C@@H]1[C@](O)(CC(C)=O)[C@@H]1O[C@@H]13)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5542484
- Molecular weight: 879.11
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 173.57
- LogP: 5.75
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cloned isozyme, human carbonic anhydrase IV
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL286297
- Molecule type: Small molecule
- Molecular weight: 561.57
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 248.18
- LogP: -2.81
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.1

## 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 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)CC(=O)O)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL30168
- Molecule type: Small molecule
- Molecular weight: 953.53
- Heavy atoms: 49
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 300.14
- LogP: -1.07
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium smegmatis ATCC 607 after 18 hrs by agar-well diffusion method
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: Cc1c(-n2c(Cc3ccc(Cl)cc3)n[nH]c2=O)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1276452
- Molecule type: Small molecule
- Molecular weight: 395.85
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.61
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## 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: Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(CC(=O)NN)c2=O)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1276487
- Molecule type: Small molecule
- Molecular weight: 467.92
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 121.87
- LogP: 1.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of alpha-glucosidase in rat everted intestinal sleeves assessed as reduction in glucose concentration within intestinal sleeves at 0.17 mM measured for 5 to 90 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Intestine
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)C(C)C)c(O)c(Br)c1OC(=O)CI
- Properties:
- ChEMBL ID: CHEMBL4758095
- Molecule type: Unknown
- Molecular weight: 441.06
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## 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: CCCCCCCC(=O)c1cc(C)c(OC(=O)CI)cc1O
- Properties:
- ChEMBL ID: CHEMBL4787656
- Molecule type: Unknown
- Molecular weight: 418.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 4.58
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as cell growth inhibition incubated for 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc(NCc3ccccc3Cl)nc3[nH]ncc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5171233
- Molecular weight: 354.81
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.2
- LogP: 3.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4210; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3cnn(C4CCOCC4)c3n2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5191641
- Molecular weight: 466.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.57
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as cell survival after 20 hrs by SRB assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)c1c(Br)c(O)c(C)c2c1Oc1cc(O)c(Br)c(C)c1C(=O)O2
- Properties:
- ChEMBL ID: CHEMBL2426304
- Molecule type: Small molecule
- Molecular weight: 484.14
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 5.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)C[C@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)OC)C2=O)O1
- Properties:
- ChEMBL ID: CHEMBL2426306
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 2.08
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against beta lactamase-positive Finegoldia magna isolated from intra-abdominal infection and pelvic inflammatory disease patients assessed as 99.9% bacterial killing at 2 times MIC after 48 hrs by time kill analysis
- Assay organism: Finegoldia magna
- Target name: Finegoldia magna
- Target type: ORGANISM
- Target organism: Finegoldia magna

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1359
- Preferred name: ERTAPENEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 475.52
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 156.27
- LogP: 0.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.36

## 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: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL127
- Preferred name: MEROPENEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.18
- LogP: -0.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1082619
- Molecule type: Small molecule
- Molecular weight: 661.76
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 133.82
- LogP: 6.09
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\c1c(-c3c(C)nn(C)c3C)[nH]c3ccc(OC)cc13)O2
- Properties:
- ChEMBL ID: CHEMBL1083912
- Molecule type: Small molecule
- Molecular weight: 471.52
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.27
- LogP: 4.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TACE at 40 uM
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1515648
- Molecule type: Small molecule
- Molecular weight: 316.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.05
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1371684
- Molecule type: Small molecule
- Molecular weight: 272.37
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0