jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A498 cells assessed as cell growth at 1 x 10'-5 M
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1)C1OC(=O)[C@H](Cc3ccc(NC(=O)COc4ccccc4)cc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3586272
- Molecule type: Small molecule
- Molecular weight: 732.74
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 181.16
- LogP: 4.23
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCC(=O)Nc1ccc(C[C@H]2C(=O)OC3c4cc(C)cc(O)c4C4=C(C(=O)c5c(O[C@H]6C[C@@H](O)[C@@H](O)[C@H](C)O6)cccc5C4=O)N32)cc1
- Properties:
- ChEMBL ID: CHEMBL3586271
- Molecule type: Small molecule
- Molecular weight: 738.83
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 171.93
- LogP: 5.9
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCoV-OC43 infected in human HCT-8 cells assessed as inhibition of viral growth incubated for 4 days by ELISA analysis
- Assay organism: Human coronavirus OC43
- Assay cell type: HCT-8
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@](C)(O)[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL5219290
- Molecular weight: 426.42
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 173.98
- LogP: -2.63
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## 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 IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)C[C@H]5[C@](C)(O)[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL5219178
- Molecular weight: 394.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: -0.72
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCCLM7 cells after 72 hrs by MTT method
- Assay organism: Homo sapiens
- Assay cell type: HCCLM7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18600; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/N2CCN(c3ccccc3)CC2)Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL396427
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 2.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in cells
- Assay organism: Homo sapiens
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cccc3c2C(=O)CCN3S(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1642117
- Molecule type: Small molecule
- Molecular weight: 435.55
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.93
- LogP: 3.37
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1789; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CC1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1642123
- Molecule type: Small molecule
- Molecular weight: 449.58
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.93
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 48 hrs 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: C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(COC1=O)[C@H]2C[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL3238170
- Molecule type: Small molecule
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 2.64
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3250; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(CN(CCO)C1)[C@H]2C[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL3238176
- Molecule type: Small molecule
- Molecular weight: 359.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.77
- LogP: 2.39
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Concentration
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O[C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)C=C[C@@H]2O)C=C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL19835
- Molecule type: Small molecule
- Molecular weight: 274.27
- Heavy atoms: 19
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 130.61
- LogP: -2.95
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.3

## 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 Concentration; comment Not Active

## Query Molecule B
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL19903
- Molecule type: Small molecule
- Molecular weight: 342.3
- Heavy atoms: 23
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 11
- TPSA: 211.53
- LogP: -6.62
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: P70S6K Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 uM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.01% Brij and 1 uM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25.degree. C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of -1.4 psi, and upstream and downstream voltages of -3000 and -700 respectively. Product peaks are resolved before substrate peaks on the resulting chromatograms.
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc(N2CCC(c3nc(-c4ccc(Cl)c(F)c4)cn3CCN3CCCC3)CC2)c1C1CCC1
- Properties:
- ChEMBL ID: CHEMBL3972543
- Molecule type: Small molecule
- Molecular weight: 524.09
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.1
- LogP: 5.46
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68; comment 329628

## Query Molecule B
- Canonical SMILES: Nc1cc(N2CCC(c3nc(-c4ccc(F)c(F)c4)cn3CCN3CCCC3)CC2)ncn1
- Properties:
- ChEMBL ID: CHEMBL3973291
- Molecule type: Small molecule
- Molecular weight: 453.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.1
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mixed type inhibition of human recombinant MAO-B by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(=O)c(/C=C/c3ccc(Cl)cc3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL4847545
- Molecule type: Unknown
- Molecular weight: 312.75
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 4.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: O=c1c(/C=C/c2ccccc2)coc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1241163
- Molecule type: Small molecule
- Molecular weight: 248.28
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 3.96
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CBX8 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
- Assay organism: Homo sapiens
- Target name: Chromobox protein homolog 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3780251
- Molecule type: Small molecule
- Molecular weight: 1486.49
- Heavy atoms: 102
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 436.35
- LogP: 4.33
- Rotatable bonds: 36
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0.33
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 624; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4637043
- Molecule type: Unknown
- Molecular weight: 1214.43
- Heavy atoms: 87
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 349.72
- LogP: 3.46
- Rotatable bonds: 30
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.37
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Target name: Medulloblastoma cell
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H]1CCN(c2nnc(-c3ccc(CO)cc3)c3ccccc23)C1)c1ccc(F)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4127309
- Molecule type: Small molecule
- Molecular weight: 510.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.35
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.37

## 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 TGI; comment Active
- type TGI; comment Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL473417
- Preferred name: VISMODEGIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Enhancement of NGF-induced neurite outgrowth in rat PC12D cells at 10 to 100 umol after 48 hrs by phase-contrast microscopy
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)CC(CO)CC[C@@]1(C)[C@H](C)C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]31
- Properties:
- ChEMBL ID: CHEMBL481638
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 2.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.71

## 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@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@H]1CC[C@@H]1COC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL516925
- Molecule type: Small molecule
- Molecular weight: 332.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N5CCNCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4097576
- Molecule type: Small molecule
- Molecular weight: 624.91
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.94
- LogP: 6.69
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC(=O)[C@@H]6[C@@]7(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4071173
- Molecule type: Small molecule
- Molecular weight: 1041.86
- Heavy atoms: 75
- Hydrogen bond acceptors: 7
- TPSA: 103.38
- LogP: 9.06
- Rotatable bonds: 9
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
- Properties:
- ChEMBL ID: CHEMBL3676290
- Molecule type: Small molecule
- Molecular weight: 414.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1[C@@H]1CCC[C@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL3652000
- Molecule type: Small molecule
- Molecular weight: 393.54
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.92
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Growth promoting activity in Lactuca sativa (lettuce) assessed as increase in root length at 1 x 10'-4 M relative to control
- Assay organism: Lactuca sativa
- Target name: Lactuca sativa
- Target type: ORGANISM
- Target organism: Lactuca sativa

## Reference Molecule A
- Canonical SMILES: Cc1ccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c2c1
- Properties:
- ChEMBL ID: CHEMBL2287132
- Molecule type: Small molecule
- Molecular weight: 271.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.9

## 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: Cc1cccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c12
- Properties:
- ChEMBL ID: CHEMBL2287131
- Molecule type: Small molecule
- Molecular weight: 271.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]NMS
- Assay tissue: Submaxillary gland
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1201998
- Molecule type: Small molecule
- Molecular weight: 1735.79
- Heavy atoms: 126
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 24
- TPSA: 560.56
- LogP: 8.84
- Rotatable bonds: 31
- Ring count: 12
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 154.88; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1201997
- Molecule type: Small molecule
- Molecular weight: 1353.45
- Heavy atoms: 97
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 19
- TPSA: 453.98
- LogP: 6.69
- Rotatable bonds: 30
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.6