jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HL-60(TB) cells at 10 uM after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60(TB)
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(N4CCN(C)CC4)n3)ccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3747446
- Molecule type: Small molecule
- Molecular weight: 523.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 87.03
- LogP: 4.96
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(-c4ccc(Cl)cc4)n3)ccc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3746597
- Molecule type: Small molecule
- Molecular weight: 536.01
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.55
- LogP: 7.52
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ribosome-mediated readthrough activity in R245X-transfected HEK293 cells assessed as suppression of R245X mutation after 16 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 80S Ribosome
- Target type: PROTEIN NUCLEIC-ACID COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2206193
- Molecule type: Small molecule
- Molecular weight: 667.69
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 386.31
- LogP: -8.05
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.1

## 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@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2206192
- Molecule type: Small molecule
- Molecular weight: 667.69
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 386.31
- LogP: -8.05
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human U937 cells assessed as increase in chromatin condensation at 10 uM after 24 hrs by Hoechst staining-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2029643
- Molecule type: Small molecule
- Molecular weight: 846.56
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 190.67
- LogP: 3.34
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.21

## 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: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccc(Br)cc3)[C@@H](OC(=O)c3ccc(Br)cc3)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2029644
- Molecule type: Small molecule
- Molecular weight: 846.56
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 190.67
- LogP: 3.34
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156S mutant by transient replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N(C(C)C)C(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL2036986
- Molecule type: Small molecule
- Molecular weight: 890.14
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 189.23
- LogP: 6.1
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N(C)C(C)(C)C)C(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL2036985
- Molecule type: Small molecule
- Molecular weight: 876.11
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 189.23
- LogP: 5.71
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on STAT3 level in human SKNO-1 cells upto 5 uM measured for 18 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SKNO-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)N(C)C1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2nccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5423420
- Molecular weight: 1084.17
- Heavy atoms: 75
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 218.14
- LogP: 7.2
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## 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: CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2nccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5403493
- Molecular weight: 775.84
- Heavy atoms: 52
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 160.45
- LogP: 5.9
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
- 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)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4747078
- Molecule type: Unknown
- Molecular weight: 593.65
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 6.33
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.08; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4745195
- Molecule type: Unknown
- Molecular weight: 529.65
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 107.78
- LogP: 3.97
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5'-FAM-pre-miR-17 (unknown origin) after 4 hrs by fluorescence assay
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
- Properties:
- ChEMBL ID: CHEMBL469912
- Preferred name: PUROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 471.52
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 160.88
- LogP: -0.79
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5850; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL427409
- Preferred name: NEAMINE
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 22
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 203.46
- LogP: -5.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human TRPV1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL3325770
- Molecule type: Small molecule
- Molecular weight: 338.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 3.26
- Rotatable bonds: 2
- Ring count: 6
- 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 = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL2163793
- Preferred name: CATHARANTHINE BASE
- Molecule type: Small molecule
- Molecular weight: 336.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.33
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium LT2 TA1537 in absence of S9 microsomes by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4638592
- Molecule type: Unknown
- Molecular weight: 319.27
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 4.2
- Rotatable bonds: 4
- 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: toxic 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 Non-Toxic
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CCP(=O)(OC)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4634268
- Molecule type: Unknown
- Molecular weight: 369.28
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL3091687
- Molecule type: Small molecule
- Molecular weight: 364.54
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.18
- LogP: 3.21
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 152; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
- Properties:
- ChEMBL ID: CHEMBL460491
- Molecule type: Small molecule
- Molecular weight: 406.67
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 39.99
- LogP: 5.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF10A cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
- Properties:
- ChEMBL ID: CHEMBL4166355
- Molecule type: Small molecule
- Molecular weight: 744.79
- Heavy atoms: 53
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 231.13
- LogP: 2.89
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
- Properties:
- ChEMBL ID: CHEMBL4165745
- Molecule type: Small molecule
- Molecular weight: 758.77
- Heavy atoms: 54
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 16
- TPSA: 248.2
- LogP: 2.07
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human PC-9 cells harboring del19 mutant assessed as inhibition of cell viability incubated for 72 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.46; units nM; pChEMBL 8.13

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL4203266
- Molecule type: Small molecule
- Molecular weight: 448.96
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.09
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity as parasite elimination against Plasmodium falciparum infected Aotus monkeys at 10 mg/kg/day for 7 days
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl
- Properties:
- ChEMBL ID: CHEMBL467584
- Molecule type: Small molecule
- Molecular weight: 409.79
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## 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: Cc1[nH]c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Br
- Properties:
- ChEMBL ID: CHEMBL512802
- Molecule type: Small molecule
- Molecular weight: 454.24
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 6.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SH-SY5Y cells after 24 hrs Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C(/Cc2ccc(OC)cc2)[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL1672022
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12589.25; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: NC(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1672023
- Molecule type: Small molecule
- Molecular weight: 280.2
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.3