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: Cell cycle arrest in human MDA-MB-231 cells harboring p53 mutant assessed as accumulation at S phase at 10 uM measured after 48 hrs by Hoechst/BrdU staining based fluorescence assay (Rvb = 42.2%)
- 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: COc1cc(O)c(C(=O)/C=C/c2ccccc2SC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4100820
- Molecule type: Small molecule
- Molecular weight: 330.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.76
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## 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: Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL573339
- Preferred name: PI-103
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.51
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to NADP-precomplexed C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R at 100 uM measured after washing with protein buffer by thermal stability shift based competition binding assay
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4540440
- Molecule type: Unknown
- Molecular weight: 407.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 75.75
- LogP: 4.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## 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]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4535154
- Molecule type: Unknown
- Molecular weight: 406.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.67
- LogP: 4.74
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## 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 IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2nc1O
- Properties:
- ChEMBL ID: CHEMBL3325733
- Molecule type: Small molecule
- Molecular weight: 387.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.46
- LogP: 3.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against m-AcChR subtype Muscarinic acetylcholine receptor M3 of rat sabmandibular glands
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL59587
- Molecule type: Small molecule
- Molecular weight: 299.15
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2940; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL294470
- Molecule type: Small molecule
- Molecular weight: 299.15
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against azole-resistant Candida albicans 0304103 infected in ICR mouse assessed as inhibition of fungal infection in kidney at 20 mg/kg, ip qd for 5 days and measured on day 6 by periodic acid schiff staining-based histological analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc(OCCCOc2ccc(CC(=O)NO)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4562449
- Molecule type: Unknown
- Molecular weight: 581.62
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 121.97
- LogP: 3.47
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.11

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

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

## Query Molecule B
- Canonical SMILES: CN(Cc1ccc(-n2cnn(CCCCc3ccc(C(=O)NO)cc3)c2=O)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4546176
- Molecule type: Unknown
- Molecular weight: 632.67
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.33
- LogP: 3.07
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PHKB incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Phosphorylase kinase beta subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 383.67; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum FCR3
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O
- Properties:
- ChEMBL ID: CHEMBL587288
- Molecule type: Small molecule
- Molecular weight: 359.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.19
- LogP: 1.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL581489
- Molecule type: Small molecule
- Molecular weight: 353.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.19
- LogP: 1.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COLO205 cells measured after 48 hrs under hypoxic condition by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
- Properties:
- ChEMBL ID: CHEMBL1194747
- Molecule type: Small molecule
- Molecular weight: 352.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.2
- LogP: 0.09
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.39
- QED: 0.58

## 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: O=C1C=C2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2[nH]cc3c2C1=NCC3
- Properties:
- ChEMBL ID: CHEMBL459120
- Preferred name: (+)-DISCORHABDIN B
- Molecule type: Small molecule
- Molecular weight: 414.28
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.32
- LogP: 2.61
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Nippostrongylus brasiliensis
- Target type: ORGANISM
- Target organism: Nippostrongylus brasiliensis

## Reference Molecule A
- Canonical SMILES: Nc1noc(-c2ccccc2)c1Br
- Properties:
- ChEMBL ID: CHEMBL3276968
- Molecule type: Small molecule
- Molecular weight: 239.07
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.05
- LogP: 2.69
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## 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: CNC(=O)Nc1cc(-c2ccccc2)on1
- Properties:
- ChEMBL ID: CHEMBL3276962
- Molecule type: Small molecule
- Molecular weight: 217.23
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.16
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccc(Br)cc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21
- Properties:
- ChEMBL ID: CHEMBL3319359
- Molecule type: Small molecule
- Molecular weight: 691.3
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 133.55
- LogP: 5.8
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)c(I)c2cc(C(=O)O)c(O)cc21
- Properties:
- ChEMBL ID: CHEMBL3319364
- Molecule type: Small molecule
- Molecular weight: 671.45
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 149.34
- LogP: 5.97
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Patu-T cells by crystal violet staining
- Assay organism: Homo sapiens
- Assay cell type: PaTu 8988t
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL446754
- Molecule type: Protein
- Molecular weight: 595.68
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 123.4
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL509201
- Molecule type: Protein
- Molecular weight: 593.68
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 143.63
- LogP: 2.36
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human PC-3 cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nc(SC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc3c2SC2(CCCCC2)N3c2ccc(F)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL5272565
- Molecular weight: 575.68
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 132.31
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.33

## 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 IC50; relation =; value 281.8; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: CC1CCC2(CC1)SC/C(=N\c1nnc(SC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)s1)N2c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5280181
- Molecular weight: 556.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 131.53
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MIA PaCa-2 cells assessed as cell growth inhibition incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OB1OCc2ccc(NCc3cc4ccccc4cc3Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL5195532
- Molecular weight: 323.59
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 3.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COc1ccc(CN(C(=O)Nc2ccccc2)c2ccc3c(c2)B(O)OC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5208648
- Molecular weight: 388.23
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.03
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to native signal deficient and TEV cleavage site containing His-tagged Klebsiella pneumoniae OXA-48 expressed in Escherichia coli assessed as dissociation constant by SPR assay
- Assay organism: Klebsiella pneumoniae
- Target name: OXA-48
- Target type: SINGLE PROTEIN
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccncc2)cc(-c2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL3910343
- Molecule type: Small molecule
- Molecular weight: 276.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.08
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 50000; units nM; pChEMBL 4.3

## 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: 0.09

Answer: 6.07