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: Inhibition of TRKB (unknown origin)
- Assay organism: Homo sapiens
- Target name: BDNF/NT-3 growth factors receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL2037209
- Molecule type: Small molecule
- Molecular weight: 568.56
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.84
- LogP: 7.02
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)c2c(N)ncnn12
- Properties:
- ChEMBL ID: CHEMBL4457005
- Molecule type: Unknown
- Molecular weight: 483.36
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.41
- LogP: 5.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MDA-MB-231 cells at 10 uM after 48 hrs by sulforhodamine B 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: COc1ccc2ccc(=O)oc2c1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2ccc(C)o2)C1
- Properties:
- ChEMBL ID: CHEMBL2324809
- Molecule type: Small molecule
- Molecular weight: 479.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.34
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccccc2)C(c2ccc(C)o2)C1
- Properties:
- ChEMBL ID: CHEMBL2324791
- Molecule type: Small molecule
- Molecular weight: 464.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 102.32
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human G361 cells assessed as effect on p53 protein expression level at 0.5 to 25 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: G-361
- Target name: G-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)NCc6ccccn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4293851
- Molecule type: Small molecule
- Molecular weight: 646.91
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.59
- LogP: 8.13
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.22

## 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=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)NCc6cccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4289366
- Molecule type: Small molecule
- Molecular weight: 646.91
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.59
- LogP: 8.13
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiapoptotic activity against Caenorhabditis elegans engulfment-deffective ced-1(e1735) mutant assessed as reduction in number of cell cropses at comma stage of embryo at 200 uM dissolved in soybean oil
- Assay organism: Caenorhabditis elegans
- Target name: Caenorhabditis elegans
- Target type: ORGANISM
- Target organism: Caenorhabditis elegans

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL190982
- Preferred name: 1,4-DICHLOROBENZENE
- Molecule type: Small molecule
- Molecular weight: 147
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.99
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## 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: c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL16293
- Preferred name: NAPHTHALENE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 128.17
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.84
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1Cl)N2
- Properties:
- ChEMBL ID: CHEMBL5427299
- Molecular weight: 360.87
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 73.6; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL5433227
- Molecular weight: 342.42
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.42
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Suppressor of tumorigenicity 14 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL5596033
- Molecular weight: 710.89
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 192.05
- LogP: 3.9
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33.6; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL5573803
- Molecular weight: 724.91
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 192.05
- LogP: 3.77
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lon protease homolog, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccccc1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL4850826
- Molecule type: Unknown
- Molecular weight: 370.22
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.11
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## 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 556; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)B(O)O
- Properties:
- ChEMBL ID: CHEMBL4859172
- Molecule type: Unknown
- Molecular weight: 336.2
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: -0.23
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Pulmonary toxicity in Albino mouse assessed as change in squamous pneumocytes at 50 to 2000 mg/kg, po measured after 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL318782
- Preferred name: Dichlon
- Molecule type: Small molecule
- Molecular weight: 227.05
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.75
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- 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

## Query Molecule B
- Canonical SMILES: CCOc1cc(C2C(Cl)C(=O)N2C2=C(Cl)C(=O)c3ccccc3C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5505901
- Molecular weight: 432.26
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.91
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NI
- Label type: binary
- Binary semantics: activity
- Target name: Angiopoietin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL430845
- Molecule type: Small molecule
- Molecular weight: 138.12
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 0.22
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.49

## 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 NI; comment Not Active

## Query Molecule B
- Canonical SMILES: COC1=CC(=O)C(N[C@@H](CO)C(=O)O)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL319347
- Molecule type: Small molecule
- Molecular weight: 241.2
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.93
- LogP: -1.41
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins by spectrophotometry in presence of ATP
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CCNCC3)nc12
- Properties:
- ChEMBL ID: CHEMBL2387466
- Molecule type: Small molecule
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.55
- LogP: 2.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C(Nc1c[nH]c2ncc(-c3ccccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
- Properties:
- ChEMBL ID: CHEMBL2387464
- Molecule type: Small molecule
- Molecular weight: 502.53
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 112.03
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 10.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JAK2 by radiometric assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293F
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL4744236
- Molecule type: Unknown
- Molecular weight: 562.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.25
- LogP: 6.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.2; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: N#CC[C@@H](C1CCCC1)n1cc(-c2nc(Nc3ccc(C4CCNCC4)cc3)nc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL4743499
- Molecule type: Unknown
- Molecular weight: 480.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.24
- LogP: 5.68
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 10
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U-251 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5432925
- Molecular weight: 429.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19400; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL5404116
- Molecular weight: 411.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C(=O)N5CCCC5)C4)cc3)nn3cccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL2163402
- Molecule type: Small molecule
- Molecular weight: 545.67
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.55
- LogP: 3.54
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10.1; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc(Nc3cc(C4CCCC4)[nH]n3)nc(Sc3ccccc3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4204878
- Molecule type: Small molecule
- Molecular weight: 435.6
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 72.97
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Muscarinic acetylcholine receptor M5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC[C@@H](O)COc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL275742
- Preferred name: DEXPROPRANOLOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## 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; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC
- Properties:
- ChEMBL ID: CHEMBL964
- Preferred name: DISULFIRAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.55
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 6.48
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@]1(CO)NC(=O)[C@](Cc2c[nH]c3ccccc23)(SC)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4642155
- Molecule type: Unknown
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 103.45
- LogP: 0.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## 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: CO[C@@]1(CO)NC(=O)[C@](Cc2c[nH]c3ccccc23)(SC)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4638866
- Molecule type: Unknown
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 103.45
- LogP: 0.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MKN-45 cells assessed as inhibition of cell growth incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: MKN-45
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1208572
- Preferred name: SALINOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 751.01
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 161.21
- LogP: 6.19
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6490; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CC[C@@H](C(=O)[O-])C1CC[C@H](C)C([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)C2O[C@]3(C=C[C@@H](NC(=O)CCSSc4ccccc4)[C@]4(CC[C@@](C)(C5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5619944
- Molecular weight: 968.3
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 172.91
- LogP: 4.81
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.83