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: Induction of apoptosis in human H3255 cells harboring EGFR L858R mutant assessed as PARP cleavage at 1 uM after 48 hrs by immunoblotting
- Assay organism: Homo sapiens
- Assay cell type: NCI-H3255
- Target name: NCI-H3255
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3545308
- Preferred name: ROCILETINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 555.56
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 111.72
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## 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=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human QG-56 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: QG-56
- Target name: QG-56
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4c5c(O)c(OC)c(C)c(O)c5C(=O)[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C2=O
- Properties:
- ChEMBL ID: CHEMBL450708
- Preferred name: RENIERAMYCIN Q
- Molecule type: Small molecule
- Molecular weight: 591.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 166.7
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
- Properties:
- ChEMBL ID: CHEMBL451147
- Preferred name: RENIERAMYCIN M
- Molecule type: Small molecule
- Molecular weight: 575.62
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 143.31
- LogP: 1.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against Colon HT-29 human tumors following a 6 day exposure.
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1C2(O)C(C=C3C4CCC5Cc6nc7c(nc6C[C@]5(C)C4C[C@@H](O)[C@@]32C)CC2CCC3C4=CC5OC6(CCC(C)(C)O6)[C@@H](C)C5[C@@]4(C)[C@H](O)CC3[C@@]2(C)C7)O[C@]12CC[C@](C)(O)CO2
- Properties:
- ChEMBL ID: CHEMBL316006
- Molecule type: Small molecule
- Molecular weight: 881.21
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 143.62
- LogP: 7.35
- Rotatable bonds: 0
- Ring count: 13
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 0.01; units nM; pChEMBL 10.92

## Query Molecule B
- Canonical SMILES: C[C@@H]1C2(OC3C=C4C5CCC6Cc7nc8c(nc7C[C@]6(C)C5C[C@@H](O)[C@]4(C)C31O)CC1CCC3C4=CCC5[C@H](C)[C@@]6(OC[C@]45[C@H](O)CC3[C@@]1(C)C8)OC(C)(C)C[C@H]6O)O[C@](C)(CO)C[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL428322
- Molecule type: Small molecule
- Molecular weight: 913.21
- Heavy atoms: 66
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 184.08
- LogP: 5.3
- Rotatable bonds: 1
- Ring count: 13
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 11.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity at recombinant human N-terminal Galectin 8 expressed in Escherichia coli BL21 at 2 mM incubated for 5 mins by fluorescence anisotropy assay
- Assay organism: Homo sapiens
- Target name: Galectin-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2cccc(Cl)c2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4570596
- Molecule type: Unknown
- Molecular weight: 303.74
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 91.18
- LogP: 0.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- 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: COc1cccc(N[C@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL4578860
- Molecule type: Unknown
- Molecular weight: 446.35
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 91.18
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transfer (HTRF) Assay. Confirmatory Screen for inhibitors of association between Mint1-PDZ domains and N-type Ca2+ channel carboxyl-terminal peptide (NC peptide). (Class of assay: confirmatory)
- Target name: Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccncc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1978449
- Molecule type: Small molecule
- Molecular weight: 378.82
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.45
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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 IC50; relation >; value 56800; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3ccncc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL578742
- Molecule type: Small molecule
- Molecular weight: 428.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.63
- LogP: 1.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Potentiation of paclitaxel-induced cytotoxicity against human A2780/TAX cells assessed as paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 3970 nM)
- Assay organism: Homo sapiens
- Assay cell type: A2780/Taxol
- Target name: A2780/Taxol
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4436690
- Molecule type: Unknown
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41.8; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4434961
- Molecule type: Unknown
- Molecular weight: 442.46
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.43
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PPARgamma expressed in monkey CV1 cells by transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL401811
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 4.63
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@](C)(C(=O)O)OC1
- Properties:
- ChEMBL ID: CHEMBL401712
- Molecule type: Small molecule
- Molecular weight: 359.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant N-terminal GST-tagged wild type EGFR cytoplasmic domain (695 end residues) autophosphorylation expressed in baculovirus infected Sf9 insect cells by ADP-Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3545308
- Preferred name: ROCILETINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 555.56
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 111.72
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3967512
- Molecule type: Small molecule
- Molecular weight: 445.91
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.76
- LogP: 4.99
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 was determined by measuring its ability to displace [3H]-AF-DX 384 from rat heart membranes
- Assay tissue: Heart
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC=C(c2nsnc2SCCCF)C1
- Properties:
- ChEMBL ID: CHEMBL2112939
- Molecule type: Small molecule
- Molecular weight: 273.4
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 29.02
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CCCSc1nsnc1C1=CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL167932
- Molecule type: Small molecule
- Molecular weight: 255.41
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 29.02
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity in L1210 cell lines
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@H]3C[C@]123
- Properties:
- ChEMBL ID: CHEMBL70648
- Molecule type: Small molecule
- Molecular weight: 417.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.49
- LogP: 2.79
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.01; units nM; pChEMBL 11
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@]123
- Properties:
- ChEMBL ID: CHEMBL308086
- Preferred name: DUOCARMYCIN
- Molecule type: Small molecule
- Molecular weight: 477.47
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.95
- LogP: 2.8
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 10.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays were performed in a 96-well plate formate for manual operation, or a 384-well plate format for automated assay. Replicon cells and compound were incubated for 96 hours. At the end of the assay, cells were washed free of media and compound, and the cells were then lysed. RNA was quantified indirectly through detection of replicon-encoded NS3/4A protein levels, through an ELISA-based assay with an antibody specific for NS3/4A.
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus genotype 1b (isolate Japanese) (HCV)

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1c(-c2nocc2C)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12
- Properties:
- ChEMBL ID: CHEMBL3979684
- Molecule type: Small molecule
- Molecular weight: 599.64
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 123.47
- LogP: 5.53
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.19; units nM; pChEMBL 8.28; comment 362859

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12
- Properties:
- ChEMBL ID: CHEMBL3948171
- Molecule type: Small molecule
- Molecular weight: 613.65
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.33
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against isolated Toxoplasma gondii DHFR (dihydrofolate reductase)
- Assay organism: Toxoplasma gondii
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: Cc1nc(N)nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL439973
- Molecule type: Small molecule
- Molecular weight: 425.45
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 171.29
- LogP: 1.68
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Q-ICS-205-930 from 5-hydroxytryptamine 3 receptor recognition sites in rat brain membranes
- Assay tissue: Brain
- Target name: Serotonin 3 (5-HT3) receptor
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)c(C1=NCC3(CN4CCC3CC4)O1)cn2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL8245
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.76
- LogP: 3.29
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.86

## 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 13.18; units nM; pChEMBL 7.88

## Query Molecule B
- Canonical SMILES: CN1C2CCC1CC1(CN=C(c3cn(C)c4ccccc34)O1)C2
- Properties:
- ChEMBL ID: CHEMBL8413
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.76
- LogP: 2.95
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A431 cells incubated for 1 hr with inhibitor followed by UV irradiation measured after 24 hrs by trypan blue dye assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL416
- Preferred name: METHOXSALEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 216.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2c1c(OCCCN(C)C)cc1oc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL282835
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.82
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.38