jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RET Wild Type Assay at KM: In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.01% BriJ 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (FITC-AHA-KKKKD DIYFFFG-NH2) (SEQ ID NO: 5) and 25 μM ATP at 25° C. for 120 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.01% BriJ 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35 s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1946170
- Preferred name: REGORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 482.82
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.69
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46.7; units nM; pChEMBL 7.33; comment 726107

## Query Molecule B
- Canonical SMILES: Cc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL6054362
- Molecular weight: 459.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.28
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Vibrio cholerae beta-carbonic anhydrase using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Vibrio cholerae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
- Properties:
- ChEMBL ID: CHEMBL220491
- Preferred name: BRINZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.52
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.8
- LogP: 0.09
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 845; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL17
- Preferred name: DICHLORPHENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.16
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 120.32
- LogP: 0.29
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Fyn
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Fyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
- Properties:
- ChEMBL ID: CHEMBL364623
- Molecule type: Small molecule
- Molecular weight: 373.87
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.8
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as inhibition of cell survival after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C1COC(NC(C2CC2)C2CC2)=N1
- Properties:
- ChEMBL ID: CHEMBL289480
- Preferred name: RILMENIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 180.25
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 1.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at PPARdelta LBD (unknown origin) assessed as increase in recruitment of SMRT ID2 corepressor peptide by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL592652
- Molecule type: Small molecule
- Molecular weight: 418.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.73
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL200732
- Molecule type: Small molecule
- Molecular weight: 560.81
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.19
- LogP: 1.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: G-protein coupled receptor 55
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Nc1ccc(-c2cnn(C)c2)cn1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5419220
- Molecular weight: 296.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.74
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 427; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc(N[C@H](C)c2ccc(F)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL5432182
- Molecular weight: 311.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.95
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reversal of P-gp mediated doxorubicin resistance in human SW620 Ad300 cells overexpressing P-gp at 30 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C)cc2c1C(=O)c1c(O)c(OC)c(O)c(Cl)c1[C@@H]2[C@@H]1c2cc(C)cc(OC)c2C(=O)c2c(O)c(OC)c(O)c(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL4852856
- Molecule type: Unknown
- Molecular weight: 667.49
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 6.52
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## 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: COc1cc(C)cc2c1C(=O)c1c(cc(O)c(OC)c1O)[C@H]2[C@@H]1c2cc(C)cc(OC)c2C(=O)c2c(O)cc(O)c(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL4857827
- Molecule type: Unknown
- Molecular weight: 603.02
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.75
- LogP: 5.86
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human Cdc25C using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccccc1Cn1cc(CNC2=C(Cl)C(=O)c3cccnc3C2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL4466461
- Molecule type: Unknown
- Molecular weight: 404.82
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.56
- LogP: 2.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
- Properties:
- ChEMBL ID: CHEMBL337173
- Molecule type: Small molecule
- Molecular weight: 321.76
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 0.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on miR-155 expression in human K562 cells at 1.5 uM after 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cccs1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4249018
- Molecule type: Small molecule
- Molecular weight: 477.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.31
- LogP: 5.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.26

## 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: O=C(NCc1ccco1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4247812
- Molecule type: Small molecule
- Molecular weight: 461.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.45
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 obtained from rabbit intestine microsomes
- Assay organism: Oryctolagus cuniculus
- Target name: Acyl-CoA:cholesterol acyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC1(C(=O)Nc2c(C)ccc3c2OC(C)(C)C3)CCCC1
- Properties:
- ChEMBL ID: CHEMBL22963
- Molecule type: Small molecule
- Molecular weight: 413.65
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 7.74
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CCCCCCCCC(C)(C)C(=O)Nc1c(C)cc(C)c2c1OC(C)(C)C2
- Properties:
- ChEMBL ID: CHEMBL25712
- Molecule type: Small molecule
- Molecular weight: 373.58
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 6.73
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase HCK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1233882
- Molecule type: Small molecule
- Molecular weight: 304.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 3.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1230790
- Molecule type: Small molecule
- Molecular weight: 269.31
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Stimulation of rabbit muscle actin polymerization by centrifugation assay
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Muscle tissue
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1c2nc(cs2)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL505302
- Preferred name: HECTOCHLORIN
- Molecule type: Small molecule
- Molecular weight: 665.61
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 151.21
- LogP: 5.73
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.23

## 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 EC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL257166
- Preferred name: JASPAMIDE
- Molecule type: Small molecule
- Molecular weight: 709.68
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 140.83
- LogP: 5.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- 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: O=C(/C=C/c1cc(F)cc(F)c1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4560799
- Molecule type: Unknown
- Molecular weight: 475.5
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8390; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4539838
- Molecule type: Unknown
- Molecular weight: 493.49
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human alpha4beta2 nAChR low sensitivity form expressed in human SH-EP1 cells assessed as increase in calcium flux by FLIPR
- Assay organism: Homo sapiens
- Assay cell type: SH-EP1
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C2=CC3CNCC(C2)C3)cn1
- Properties:
- ChEMBL ID: CHEMBL2177524
- Molecule type: Small molecule
- Molecular weight: 234.73
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: Fc1ccc(C2=CC3CNCC(C2)C3)cn1
- Properties:
- ChEMBL ID: CHEMBL2177522
- Molecule type: Small molecule
- Molecular weight: 218.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.23
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum TrxR
- Assay organism: Plasmodium falciparum
- Target name: Thioredoxin reductase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc2nccnc2c1
- Properties:
- ChEMBL ID: CHEMBL380630
- Molecule type: Small molecule
- Molecular weight: 175.15
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 68.92
- LogP: 1.54
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc2nsnc12
- Properties:
- ChEMBL ID: CHEMBL383084
- Molecule type: Small molecule
- Molecular weight: 181.18
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.92
- LogP: 1.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.7