jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SDHA incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2364.73; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TRK in human MCF7 cells after 48 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1nc2ccccc2n2cnnc12
- Properties:
- ChEMBL ID: CHEMBL1510849
- Molecule type: Small molecule
- Molecular weight: 186.17
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.31
- LogP: 0.98
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1)N1C(=S)NNC12Nc1ccccc1NC2=O
- Properties:
- ChEMBL ID: CHEMBL2436080
- Molecule type: Small molecule
- Molecular weight: 339.38
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 85.5
- LogP: 1.24
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: inhibitor
- Target name: ATP-binding cassette sub-family C member 6
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL495936
- Preferred name: LEUKOTRIEN C4
- Molecule type: Small molecule
- Molecular weight: 625.79
- Heavy atoms: 43
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 216.35
- LogP: 2.78
- Rotatable bonds: 25
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: inhibitor 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 is not an inhibitor [-]

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at wild type human recombinant mGlu2 receptor expressed in AV12 cells assessed as stimulation of Ca2+ mobilization after 1 hr by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: AV12
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1827; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: N[C@@]1(C(=O)O)C[C@@H](Sc2nnc[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL3616847
- Molecule type: Small molecule
- Molecular weight: 284.3
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 142.19
- LogP: -0.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
- Assay organism: Homo sapiens
- Target name: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ccc(-c2cc(-c3cnn[nH]3)ccn2)n1
- Properties:
- ChEMBL ID: CHEMBL4875702
- Molecule type: Unknown
- Molecular weight: 226.24
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: 1.27
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12890; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCCOC(=O)c1ccnc(-c2ccn(C)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4848239
- Molecule type: Unknown
- Molecular weight: 245.28
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in human HepG2(2.2.15) cells assessed as decrease in extracellular viral DNA level after 24 hrs by blot hybridization assay
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(C)CCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1652472
- Molecule type: Small molecule
- Molecular weight: 599.75
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 154.84
- LogP: 6.08
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 59; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL286534
- Molecule type: Small molecule
- Molecular weight: 303.21
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 156.61
- LogP: -1.08
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability at 2 times IDO1 inhibitory IC50 after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4279220
- Molecule type: Small molecule
- Molecular weight: 262.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 0.7
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)CC(=O)CC1(O)C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4294515
- Molecule type: Small molecule
- Molecular weight: 247.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 0.76
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His-Glu-TEV-tagged MET (unknown origin) (1050 to 1360 residues) measured by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)nc3)ccn2)cn1
- Properties:
- ChEMBL ID: CHEMBL5176985
- Molecular weight: 446.44
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.03
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 558; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=O)NC(=O)Cc2ccc(F)cc2)ncc1Oc1ccnc(-c2cnn(C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5186979
- Molecular weight: 460.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.03
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of transactivation activity of Gal4-LBD fused human RARgamma (178 to 454) transfected in atRA-stimulated african green monkey CV1 cells at 4 uM after 6 hrs by Dual-light chemiluminescent assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ccc(/C=C/C(=O)O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL554740
- Molecule type: Small molecule
- Molecular weight: 422.95
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 6.59
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## 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: COCCOCOc1cc(C)c(-c2ccc(/C=C/C(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL564563
- Molecule type: Small molecule
- Molecular weight: 511.06
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.99
- LogP: 6.88
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKBbeta by radiometric filter binding assay
- Assay organism: Homo sapiens
- Target name: RAC-beta serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(Cc1ccccc1)c1ccc(-c2ncnc3[nH]cnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL227605
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.48
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.61

## 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 IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: NCCc1ccc(-c2ncnc3[nH]cnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL227727
- Molecule type: Small molecule
- Molecular weight: 239.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.48
- LogP: 1.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor
- Assay organism: Homo sapiens
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL78625
- Molecule type: Small molecule
- Molecular weight: 346.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.17; units nM; pChEMBL 9.77

## Query Molecule B
- Canonical SMILES: O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL310180
- Molecule type: Small molecule
- Molecular weight: 306.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.19
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of myostatin (unknown origin) expressed in HEK293 cells incubated for 4 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Growth/differentiation factor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc2ccccc2c1)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4061416
- Molecule type: Small molecule
- Molecular weight: 2998.58
- Heavy atoms: 213
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 38
- TPSA: 1255.44
- LogP: -7.69
- Rotatable bonds: 103
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)CC)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4448117
- Molecule type: Unknown
- Molecular weight: 2253.82
- Heavy atoms: 162
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 24
- TPSA: 812.37
- LogP: 1.58
- Rotatable bonds: 69
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of kinesin spindle protein by ATPase assay
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL248400
- Molecule type: Small molecule
- Molecular weight: 468.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.22
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.8; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: CC(=O)C1=NN(c2cc(F)ccc2F)CC1(CCCN1CCS(=O)(=O)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL401006
- Molecule type: Small molecule
- Molecular weight: 475.56
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.05
- LogP: 3.18
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M1 receptor expressed in CHO-FlpIn cells after 6 hrs by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL667
- Preferred name: ACETYLCHOLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 146.21
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 0.26
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 0.86
- QED: 0.42

## 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 Ki; relation =; value 22908.68; units nM; pChEMBL 4.64
- type Ki; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
- Properties:
- ChEMBL ID: CHEMBL4060823
- Molecule type: Small molecule
- Molecular weight: 251.33
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.36
- LogP: 0.24
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for functional activation from channel currents at human Nicotinic acetylcholine receptor alpha-7 expressed in oocytes.
- Assay cell type: Oocyte
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cncc(OC[C@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL262769
- Molecule type: Small molecule
- Molecular weight: 164.21
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 0.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: c1cncc(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL59986
- Molecule type: Small molecule
- Molecular weight: 164.21
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 0.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.05