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: Effect on VEGF-stimulated MAPK signaling pathway in HUVEC assessed as ERK1/2 phosphorylation level at 20 uM pretreated for 10 mins followed by VEGF stimulation and subsequent compound addition measured after 20 mins by Western blot analysis relative to control
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cnn2c1N(C(=O)Nc1cccc(C(F)(F)F)c1)C(c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL4063510
- Molecule type: Small molecule
- Molecular weight: 415.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 93.25
- LogP: 3.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## 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: CC(C)(C)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)n(CC(O)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4089596
- Molecule type: Small molecule
- Molecular weight: 446.47
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 79.18
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hsp90 in human MDA-MB-231 cells assessed as her2 degradation
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2CC(F)(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL486750
- Molecule type: Small molecule
- Molecular weight: 450.87
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.6; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL383824
- Preferred name: ALVESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 616.76
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 169.52
- LogP: 1.91
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
- Properties:
- ChEMBL ID: CHEMBL33381
- Molecule type: Small molecule
- Molecular weight: 514.63
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.11
- LogP: 3.85
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.2; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CN(Cc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL284719
- Molecule type: Small molecule
- Molecular weight: 520.59
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.11
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
- Assay organism: Staphylococcus aureus
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
- Properties:
- ChEMBL ID: CHEMBL560502
- Molecule type: Small molecule
- Molecular weight: 472.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 139.95
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.8; units nM; pChEMBL 8.06
- type IC50; relation =; value 22.6; units nM; pChEMBL 7.65

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
- Assay cell type: L1210
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC)cc1
- Properties:
- ChEMBL ID: CHEMBL6498
- Molecule type: Small molecule
- Molecular weight: 360.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.35
- LogP: 2.64
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.68

## 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 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL6560
- Molecule type: Small molecule
- Molecular weight: 404.43
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 115.65
- LogP: 2.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: von Hippel-Lindau disease tumor suppressor/KRAS
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(F)C(=O)N1CCN(c2nc(O[C@@H]3CCCN3CCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@H]1CC#N
- Properties:
- ChEMBL ID: CHEMBL5289777
- Molecular weight: 1118.78
- Heavy atoms: 79
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 209.69
- LogP: 7.1
- Rotatable bonds: 19
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.06

## 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 EC50; relation =; value 250; units nM; pChEMBL 6.6
- type EC50; relation =; value 250; units nM; pChEMBL 6.6
- type EC50; relation =; value 250; units nM; pChEMBL 6.6
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
- Properties:
- ChEMBL ID: CHEMBL4594350
- Preferred name: ADAGRASIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 604.13
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 88.83
- LogP: 4.73
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anesthetic effect on prelimb-bud stage of Xenopus laevis tadpole assessed as loss of swimming reflex at 10 uM
- Assay organism: Xenopus laevis
- Target name: Xenopus laevis
- Target type: ORGANISM
- Target organism: Xenopus laevis

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C#N)[C@@]3(C)CC(=O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1801469
- Molecule type: Small molecule
- Molecular weight: 315.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.09
- LogP: 3.71
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.74

## 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[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(C#N)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1801470
- Molecule type: Small molecule
- Molecular weight: 313.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.09
- LogP: 3.63
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to DNA-tagged recombinant EGFR (unknown origin) measured after 1 hr by biotinylated-ligand affinity bead-based qPCR analysis
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4072833
- Preferred name: EVOBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.37
- LogP: 4.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
- Properties:
- ChEMBL ID: CHEMBL3707348
- Preferred name: ACALABRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 465.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.51
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COLO-829 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: COLO-829
- Target name: COLO-829
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## 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: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity in Solanum lycopersicum (tomato) assessed as inhibition of seed germination at 250 ug/mL measured on day 14 relative to untreated control
- Assay organism: Solanum lycopersicum
- Target name: Solanum lycopersicum
- Target type: ORGANISM
- Target organism: Solanum lycopersicum

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

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

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
- Properties:
- ChEMBL ID: CHEMBL337309
- Preferred name: TAXIFOLIN
- Molecule type: Small molecule
- Molecular weight: 304.25
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 127.45
- LogP: 1.19
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cell line by MTT assay after 72 hrs
- 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: O=C(N/N=C/c1ccc2ccccc2n1)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1162934
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## 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: O=C(N/N=C/c1ccc2ccccc2n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL385902
- Molecule type: Small molecule
- Molecular weight: 275.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.35
- LogP: 3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: hPXR Tranxactivation Assays: The hPXR transactivation assays (PXR agonistic and antagonistic assays) were performed in the HepG2 cells stably expressing FLAG-hPXR and CYP3A4-luciferase reporter. Briefly, various concentrations (1-to-3 series dilutions for 10 concentration levels from 40 μM with 0.5% final DMSO concentration) of hPXR agonist rifampicin, various concentrations of tested chemicals alone or combined with 5 μM of rifampicin, were added to the wells of white 384-well tissue culture-treated plates with 5,000 cells in 25 μl of phenol red-free DMEM supplemented with 5% charcoal/dextran-treated FBS and incubated for 24 h at 37° C. before luciferase assay using Steadylite HTS (PerkinElmer Life Sciences). The luminescence signal was detected using an Envision plate reader (PerkinElmer Life Sciences). In the agonistic assays, DMSO (0.5% final concentration) was used as the negative control (0% activation) and rifampicin (10 μM in 0.5% DMSO) was used as the positive control (100% activation). In the antagonistic assays, rifampicin (5 μM with 0.5% final DMSO concentration) was used as the negative control (0% inhibition) and DMSO (0.5%) was used as the positive control (100% inhibition). The activities of individual chemicals tested at various concentrations were normalized to the corresponding positive and negative controls to generate % Activation in agonistic assays and % Inhibition in antagonistic assays. The curve-fitting software GraphPad Prism 4 (Graphpad Software, La Jolla, Calif.) was used to generate the dose response curves and determine the IC50 (for hPXR antagonists) or EC50 (for hPXR agonists) values for individually tested compounds if applicable.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4856961
- Molecule type: Unknown
- Molecular weight: 494.41
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.31
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## 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 EC50; relation =; value 750; units nM; pChEMBL 6.12; comment 869506

## Query Molecule B
- Canonical SMILES: COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C
- Properties:
- ChEMBL ID: CHEMBL4876988
- Molecule type: Unknown
- Molecular weight: 429.54
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.31
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 4
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccccc3)S2)cc1
- Properties:
- ChEMBL ID: CHEMBL4457432
- Molecule type: Unknown
- Molecular weight: 375.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.85
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 76.1; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2/SC(Nc3ccc(OS(N)(=O)=O)cc3)=NC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4554643
- Molecule type: Unknown
- Molecular weight: 465.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 138.54
- LogP: 2.38
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@@]2(CC[C@](C)(O)CO2)O[C@H]2C=C3[C@@H]4[C@@H](O)C[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]21O)C[C@@H]1CC[C@H]2[C@H]3C[C@@H]4O[C@@]5(CCC(C)(C)O5)C[C@@H]4[C@@]3(C)[C@H](O)C[C@@H]2[C@@]1(C)C7
- Properties:
- ChEMBL ID: CHEMBL257765
- Preferred name: RITTERAZINE B
- Molecule type: Small molecule
- Molecular weight: 885.2
- Heavy atoms: 64
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 163.85
- LogP: 6.16
- Rotatable bonds: 0
- Ring count: 13
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 14.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 0; units nM; pChEMBL 14.55

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)[C@@H](NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C1C)C3(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)CCc1cc(OC)c(OC)c(OC)c1-2
- Properties:
- ChEMBL ID: CHEMBL392863
- Molecule type: Small molecule
- Molecular weight: 1265.37
- Heavy atoms: 92
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 20
- TPSA: 293.38
- LogP: 7.57
- Rotatable bonds: 19
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.54