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: Binding affinity to the mouse polyamine transporter on the L1210 cell surface
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNCCCCNCCCCNCCCCN
- Properties:
- ChEMBL ID: CHEMBL83536
- Molecule type: Small molecule
- Molecular weight: 258.45
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 62.11
- LogP: 1.07
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CCNCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL82888
- Molecule type: Small molecule
- Molecular weight: 230.4
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 62.11
- LogP: 0.29
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum N-terminal thrombin cleavable His6-tagged ADA expressed in Escherichia coli BL21 assessed as reduction in formation of inosine using adenosine as substrate
- Assay organism: Plasmodium falciparum
- Target name: Adenosine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1580
- Preferred name: PENTOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 268.27
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.13
- LogP: -1.18
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.2; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL284483
- Preferred name: COFORMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 284.27
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 132.36
- LogP: -2.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 9.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3824097
- Molecule type: Small molecule
- Molecular weight: 656.74
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 255.18
- LogP: -0.62
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL3823618
- Molecule type: Small molecule
- Molecular weight: 435.47
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 198.51
- LogP: -0.21
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human alpha-2A adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N(NC2=NCCO2)c2cccc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL370818
- Molecule type: Small molecule
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 57.09
- LogP: 2.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.73; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: COc1cccc(N(NC2=NCCN2)c2ccc(C)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL362954
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 48.89
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT15 cells assessed as reduction in cell proliferation measured after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-15
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL1962702
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.92
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28060; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL3935469
- Molecule type: Small molecule
- Molecular weight: 285.26
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.83
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Compound recovery
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug excretion in monkey feces treated with [14C]rivoglitazone at 1 mg/kg, po administered via gavage measured during 0 to 72 hrs by radio-HPLC analysis
- Assay organism: Macaca mulatta
- Assay tissue: Feces
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CSC(Cc1ccc(OCc2nc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3n2C)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3527595
- Molecule type: Small molecule
- Molecular weight: 547.59
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 186.59
- LogP: 0.18
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.23

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

## Reference Molecule A Other ChEMBL Evidence
- type Compound recovery; text metabolite_not_detected

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(Cc2ccc(OCc3nc4ccc(O)cc4[nH]3)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL3526766
- Molecule type: Small molecule
- Molecular weight: 369.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.31
- LogP: 2.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardioprotective activity in celecoxib-induced cardiotoxicity in albino Wistar rat assessed as reduction in congestion in myocardium blood vessel at 100 mg/kg, po administered for 2 weeks and measured on day 15 by H and E staining based histopathological analysis
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2nc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4788670
- Molecule type: Unknown
- Molecular weight: 491.62
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 119.11
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## 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: NS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4783386
- Molecule type: Unknown
- Molecular weight: 501.49
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 119.11
- LogP: 4.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from human MOP receptor expressed in CHO cells after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL1834410
- Molecule type: Small molecule
- Molecular weight: 481.68
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.95; units nM; pChEMBL 8.53

## Query Molecule B
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4cc(Br)c(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL1834416
- Molecule type: Small molecule
- Molecular weight: 546.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 5.18
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated for 24 hr in the presence of the test compounds. Gamete formation was then triggered by addition of 2uM xantheurenic acid and temperature decrease to ~20C. Female gamete formation was recorded 24 hr later by automated microscopy detection of surface labelling of female gametes with a Cy3-conjugated antibody reactive to Pfs25. All compounds were tested in 4 independent experiments and data presented here is the mean. IC50s determined for selected compounds.
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: OC1CCCCC1C1(NC(=S)Nc2ccccc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL601325
- Molecule type: Small molecule
- Molecular weight: 332.51
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 44.29
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 614.1; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CN(C)CCCNc1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL124006
- Molecule type: Small molecule
- Molecular weight: 279.39
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Pharmacology Assay: In one embodiment, the compounds provided herein were assayed for their ability to inhibit human PDE-10A. In one embodiment, the activities of the compounds were determined using the Molecular Devices IMAP PDE Fluorescence Polarization assay using recombinant human PDE-10 enzyme expressed in a baculoviral system. Briefly, 10 μL of a compound (0.2 nM-20 μM) was added to either a 96-well half area black plate or a 384-well black plate along with 10 μL of Fluorescein-labeled cAMP/cGMP substrate as per manufacturer's instructions and 10 μL of PDE enzyme (activity 0.1 U). Following a 40-minute incubation at 37° C., 60 μL of IMAP binding reagent was added.
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C)n2cc(CCc3nc4c5cccnc5ccc4n3C)nc12
- Properties:
- ChEMBL ID: CHEMBL5954616
- Molecular weight: 355.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.01
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 885649

## Query Molecule B
- Canonical SMILES: Cc1ncc(C)n2nc(CCc3nc4c5c(ccn4c3C)NCCO5)nc12
- Properties:
- ChEMBL ID: CHEMBL6020773
- Molecular weight: 363.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.64
- LogP: 2.29
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of Baker's yeast squalene synthetase using [1-3H]farnesyl pyrophosphate as substrate by Lineweaver-Burk graphic analysis
- Assay organism: Saccharomyces cerevisiae
- Target name: Squalene synthase ERG9
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)

## Reference Molecule A
- Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCOP(=O)(O)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3273681
- Molecule type: Small molecule
- Molecular weight: 388.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 113.29
- LogP: 4.87
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.36

## 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: CSC(C/C=C(\C)CCC=C(C)C)/C(C)=C/COP(=O)(O)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3273677
- Molecule type: Small molecule
- Molecular weight: 428.42
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.29
- LogP: 4.97
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Micrococcus flavus at 10 ug/disk after 24 hrs by disk diffusion assay
- Assay organism: Micrococcus flavus
- Target name: Micrococcus flavus
- Target type: ORGANISM
- Target organism: Micrococcus flavus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1/C=C/C(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL576741
- Molecule type: Small molecule
- Molecular weight: 514.59
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 101.06
- LogP: 7.01
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.14

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1C1CC(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)=NN1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL572748
- Molecule type: Small molecule
- Molecular weight: 570.66
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 116.66
- LogP: 6.81
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type Staphylococcus aureus DHFR
- Assay organism: Staphylococcus aureus
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1235617
- Molecule type: Small molecule
- Molecular weight: 486.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.95
- LogP: 3.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.9; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL4483572
- Molecule type: Unknown
- Molecular weight: 373.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.94
- LogP: 3.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TCPTP by pNPP hydrolase assay
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@@H]4[C@@]4(O)C[C@@H](C=C(C)C)OC4=O)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1163233
- Molecule type: Small molecule
- Molecular weight: 592.82
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 7.53
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4050; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1164263
- Molecule type: Small molecule
- Molecular weight: 456.67
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 5.86
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.47