jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Bcl-XL dependant MOLT4 cells by cell based assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3342332
- Preferred name: A-1155463
- Molecule type: Small molecule
- Molecular weight: 669.8
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 107.89
- LogP: 6.33
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.13

## 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: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL3793424
- Molecule type: Small molecule
- Molecular weight: 658.83
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.24
- LogP: 7.59
- Rotatable bonds: 7
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Plasmepsin I
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL112598
- Molecule type: Small molecule
- Molecular weight: 705.65
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 201.84
- LogP: 1.57
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.5; units nM; pChEMBL 9.3
- type Ki; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL371256
- Molecule type: Small molecule
- Molecular weight: 753.49
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 166.45
- LogP: 2.83
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Pharmacological Assay: Metabotropic glutamate receptors were transiently transfected in HEK293 cells by electroporation as described elsewhere (Brabet I. et al., 1998) and plated in 96-well microplates. The high affinity glutamate transporter EAAC1 was co-transfected with the receptor in order to avoid any influence of glutamate released by the cells in the assay medium. In the experiments carried out by the inventors, Group-III mGluRs were co-transfected with a chimeric G-protein which couples the activation of the receptor to the phospholipase-C (PLC) pathway. Thus receptor activation induces production of inositol phosphate (IP) which in turn induces intracellular Ca2+ release. Receptor activity was then determined by measurement of the IP production or Ca release as already described (Goudet C. et al., PNAS 2004). For intracellular calcium measurements, cells expressing mGluRs were loaded with Ca2+-sensitive fluorescent dye Fluo-4 AM (Invitrogen, Cergy-Pontoise, France) dissolved in Hanks' balanced Salt Solution.
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3114673
- Molecule type: Small molecule
- Molecular weight: 347.26
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.38
- LogP: 0.21
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## 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 EC50; relation =; value 4200; units nM; pChEMBL 5.38; comment 349968

## Query Molecule B
- Canonical SMILES: N[C@H](CCP(=O)(O)C(O)c1cc(F)c(OCC(=O)O)c(F)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4112299
- Molecule type: Small molecule
- Molecular weight: 383.24
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.38
- LogP: 0.49
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
- Assay organism: Homo sapiens
- Target name: Hexokinase-4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)Nc2ncc(F)s2)c1
- Properties:
- ChEMBL ID: CHEMBL2023050
- Molecule type: Small molecule
- Molecular weight: 575.68
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 107.06
- LogP: 5.47
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 65.4; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
- Properties:
- ChEMBL ID: CHEMBL205627
- Molecule type: Small molecule
- Molecular weight: 464.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.98
- LogP: 4.46
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: QSS Assist FP assay: S6K1: Inhibitory activity of the compound according to the present invention on S6K1 kinase activity in vitro was assayed using the QSS Assist FP assay kit (Carna Biosciences, Inc.).In the inhibition assay for inhibitory activity of the compound, the test compound was diluted by serial dilution with dimethyl sulfoxide (DMSO). Subsequently, an S6K protein, a substrate peptide (final concentration: 100 nM), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 25 μM), and the solution of the test compound in DMSO (final DMSO concentration: 5%) were added to the kinase reaction buffer (20 mM HEPES (pH 7.4), 2 mM dithiothreitol, 0.01% Tween-20), and the mixture was incubated at 25° C. for 30 minutes to perform the kinase reaction. The IMAP Progressive Binding Reagent diluted to 400-fold with the IMAP Progressive Binding Buffer A (Molecular Devices, LLC) was added thereto to terminate the kinase reaction. The reaction product was allowed to stand at room temperature in the dark for 120 minutes and assayed with the use of PHERAstar (BMG LABTECH; excitation wavelength: 485 nm; detection wavelength: 520 nm). The level of phosphorylation reaction was determined based on the degree of fluorescence polarization, and the concentration of the compound at which phosphorylation could be inhibited by 50% was defined as the IC50 level (nM).
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5nnc(C(F)(F)F)o5)ccc4NCC4CCCN4)CC3)c21
- Properties:
- ChEMBL ID: CHEMBL5833393
- Molecular weight: 557.58
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 133.99
- LogP: 3.72
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4; comment 871823

## Query Molecule B
- Canonical SMILES: CC1C(=O)Nc2ncnc(N3CCC(c4nc(-c5cc(C(F)(F)F)nn5C)ccc4NCCN4CCCC4)CC3)c21
- Properties:
- ChEMBL ID: CHEMBL5994226
- Molecular weight: 569.64
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.1
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged recombinant human IDO1 expressed in Escherichia coli using tryptophan as substrate by Ehrlich's method
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N/C(=N/OC(=O)c1cc2ccccc2oc1=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1935087
- Molecule type: Small molecule
- Molecular weight: 513.38
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 147.26
- LogP: 4.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: N/C(=N\OC(=O)c1ccccc1Cl)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1935094
- Molecule type: Small molecule
- Molecular weight: 463.34
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.82
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of purified human recombinant IDO expressed in TREx cells
- Assay organism: Homo sapiens
- Assay cell type: TREx
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(NCc2ccccc2)C1O
- Properties:
- ChEMBL ID: CHEMBL407954
- Molecule type: Small molecule
- Molecular weight: 363.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC1(C)C=CC2=C(O1)C(=O)c1c(O)cccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL272032
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Selectivity ratio IC50 for HDAC8 to IC50 for HDAC in human HeLa cells nuclear extract
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL1214763
- Molecule type: Small molecule
- Molecular weight: 966.23
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 216.47
- LogP: 6.53
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21.9; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A375P cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A375P
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CNc1ncnc2c(CNc3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3C)cccc12
- Properties:
- ChEMBL ID: CHEMBL1258637
- Molecule type: Small molecule
- Molecular weight: 533.48
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 6.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 769; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CNc1ncnc2c(CNc3cc(NC(=O)c4ccc(Br)s4)ccc3C)cccc12
- Properties:
- ChEMBL ID: CHEMBL1257370
- Molecule type: Small molecule
- Molecular weight: 482.41
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 78.94
- LogP: 5.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 hCoV-19/USA-WA1/2020 Washington strain infected in Normal human bronchial/tracheal epithelial cells cultured in air-liquid interface media assessed as reduction in viral yield pretreated with compound followed by viral infection for 4 hrs post washout and measured 3 days after virus removal by qRT-PCR analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Normal human bronchial/tracheal epithelial cell
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCCNC2=O)no1
- Properties:
- ChEMBL ID: CHEMBL5532059
- Molecular weight: 589.69
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 159.5
- LogP: 2.61
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human UMSCC14A cells at 1.25 to 80 uM up to 48 hrs by ATP-based luminescent proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: UMSCC14A
- Target name: UMSCC14A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(C)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3622474
- Molecule type: Small molecule
- Molecular weight: 1171.38
- Heavy atoms: 83
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 20
- TPSA: 288.83
- LogP: 6.6
- Rotatable bonds: 11
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.05

## 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: COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(C)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3622475
- Molecule type: Small molecule
- Molecular weight: 1027.21
- Heavy atoms: 73
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.14
- LogP: 6.07
- Rotatable bonds: 8
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa paper disc treated with 24 hrs urine sample from 100 mg/kg, po compound treated ICR mouse measured after 18 to 24 hrs by disc diffusion assay
- Assay organism: Pseudomonas aeruginosa
- Assay tissue: Urine
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: O=C1NOCC(=S)N1
- Properties:
- ChEMBL ID: CHEMBL3275238
- Molecule type: Small molecule
- Molecular weight: 132.14
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.36
- LogP: -0.44
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## 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: O=C1CONC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3275235
- Molecule type: Small molecule
- Molecular weight: 116.08
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: -1.24
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
- Properties:
- ChEMBL ID: CHEMBL220492
- Preferred name: TOPIRAMATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.54
- LogP: -0.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL583171
- Molecule type: Small molecule
- Molecular weight: 324.43
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.26
- LogP: 1.3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.17