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 mitotic arrest in human HeLa cells assessed as disruption of microtubule assembly at 25 uM after 6 hrs fluorescence confocal microscopy
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1094988
- Molecule type: Small molecule
- Molecular weight: 343.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.02
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.78

## 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: COc1cc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1094079
- Molecule type: Small molecule
- Molecular weight: 419.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.02
- LogP: 4.94
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST- tagged EGFR (unknown origin) expressed in baculovirus infected Sf9 insect cells by ELISA analysis
- 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.1; units nM; pChEMBL 8.51

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2110732
- Preferred name: DACOMITINIB ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 469.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 5.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: A2058
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cccc(Nc2cc(OC)cc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4447602
- Molecule type: Unknown
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3361248
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.06
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human H460 cells up to 30 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#CCn1c(=O)c(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL3609858
- Molecule type: Small molecule
- Molecular weight: 461.9
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.76
- LogP: 4.74
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.23

## 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: C=CCn1c(=O)c(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3609852
- Molecule type: Small molecule
- Molecular weight: 429.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.76
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell proliferation in WEHI231 cell line after 48 hrs
- Assay organism: Mus musculus
- Assay cell type: WEHI231
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCC4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL223570
- Molecule type: Small molecule
- Molecular weight: 514.58
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCC4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL221332
- Molecule type: Small molecule
- Molecular weight: 520.58
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DERL-2 cells assessed as reduction in cell growth incubated for 72 hrs by Cell titer-blue assay
- Assay organism: Homo sapiens
- Assay cell type: DERL-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
- Properties:
- ChEMBL ID: CHEMBL5192865
- Molecular weight: 418.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3530; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL3693786
- Preferred name: CITARINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.96
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome P450 2C8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3527324
- Molecule type: Small molecule
- Molecular weight: 625.5
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.03
- LogP: 5.73
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 31700; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3526979
- Molecule type: Small molecule
- Molecular weight: 785.63
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 218.02
- LogP: 4.11
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against ACR-intoxicated Sprague-Dawley rat brain assessed as appearance of normal neuron at 50 mg/kg, ip administered 10 mins prior to ACR injection 3 days per week for 3 weeks by hematoxylin and eosin staining method relative to ACR group
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Brain
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Cc1nnn[nH]1)NC(Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1774060
- Molecule type: Small molecule
- Molecular weight: 314.31
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 136.65
- LogP: 0.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.51

## 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=NC(Cc1c[nH]c2ccccc12)C(=O)C1C(N)=NNC1N
- Properties:
- ChEMBL ID: CHEMBL1774059
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.65
- LogP: 0.13
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse assessed as mortality up to 250 mg/kg, po
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3577041
- Molecule type: Small molecule
- Molecular weight: 439.47
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.67
- LogP: 2.39
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## 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

## Query Molecule B
- Canonical SMILES: COC(=O)CCNC(=O)C(=O)c1ccccc1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3577037
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 0.51
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PAX3-FOXO1 (unknown origin) fusion protein expressed human Rh4 cells cotransfected with CMV-Luc incubated for 24 hrs by Steady-Glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: Rh4
- Target name: PAX3/FOXO1
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C(C)C(=O)c2c(cn(C)c(=O)c2NCCS(=O)(=O)Oc2c(C)c(OC)c(O)c3c[n+](C)ccc23)C1=O
- Properties:
- ChEMBL ID: CHEMBL5411675
- Molecular weight: 558.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 154.11
- LogP: 1.51
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.31
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c(OS(=O)(=O)CCNc3c4c(cn(C)c3=O)C(=O)C(OC)=C(C)C4=O)c(C)c(OC)c(O)c2c[n+]1C
- Properties:
- ChEMBL ID: CHEMBL5423897
- Molecular weight: 616.63
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 180.41
- LogP: 1.29
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.32
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human supersome CYP3A4 using testosterone as substrate assessed as testosterone 6beta-hydroxylation after 30 mins by HPLC-UV detection
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4246655
- Molecule type: Small molecule
- Molecular weight: 507.69
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 69.64
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4239823
- Molecule type: Small molecule
- Molecular weight: 506.7
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.75
- LogP: 4.81
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in mouse liver microsomes
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL218101
- Molecule type: Small molecule
- Molecular weight: 541.39
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.89
- LogP: 5.9
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1cccc(-c2noc(-c3ccco3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL387203
- Molecule type: Small molecule
- Molecular weight: 501.32
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.8
- LogP: 5.34
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse BA/F3 cells transfected with wild type Bcr-Abl after 48 hrs by XTT assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
- Properties:
- ChEMBL ID: CHEMBL1171837
- Preferred name: PONATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 532.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.77
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.3; units nM; pChEMBL 8.64

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL2347726
- Molecule type: Small molecule
- Molecular weight: 426.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.72
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNCc1cc2c3ccccc3n(Cc3ccccc3)c2cn1
- Properties:
- ChEMBL ID: CHEMBL1170604
- Molecule type: Small molecule
- Molecular weight: 386.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.09
- LogP: 4.67
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68100; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Calcium/calmodulin-dependent protein kinase type IV
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2970; units nM; pChEMBL 5.53; comment Active

## Query Molecule B
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.71