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 wild type ALK (unknown origin)
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL4298138
- Preferred name: REPOTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.55
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C\Nc1ccc(Cl)cc1)c1nc(-c2ccc(C(F)(F)F)cc2)n2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4742044
- Molecule type: Unknown
- Molecular weight: 441.84
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.4
- LogP: 6.48
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11520; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(C(=O)/C=C\Nc3ccc4[nH]ccc4c3)c3ccccn23)cc1
- Properties:
- ChEMBL ID: CHEMBL4760041
- Molecule type: Unknown
- Molecular weight: 408.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.42
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in smac mimetic-resistant human MDA-MB-453 cells assessed as increase in cleaved PARP level at 5 uM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-453
- Target name: MDA-MB-453
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4097534
- Molecule type: Small molecule
- Molecular weight: 890.1
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 196.22
- LogP: 2.9
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## 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[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4070316
- Molecule type: Small molecule
- Molecular weight: 816.02
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 177.76
- LogP: 3.26
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of recombinant human GSK-3beta at 100 nM incubated with substrate and ATP master mix solution by jump dilution assays
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC1(c2ccccc2)CSC(=S)N1Cc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4861930
- Molecule type: Unknown
- Molecular weight: 302.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.36
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL471474
- Preferred name: HYPOTHEMYCIN
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.82
- LogP: 1.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human MCHR1 expressed in CHO-K1 cells assessed as inhibition of MCH peptide mediated response measuring [3H]inositol phosphate production by IP3-SPA-YSI assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N2CCN(C3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2016702
- Molecule type: Small molecule
- Molecular weight: 480.01
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.59
- LogP: 4.67
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Cc1nc(N2CCN(C(=O)C3CC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2016710
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.66
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Covalent binding affinity to GRK5 (unknown origin) assessed as covalent adduct formation at 1 mM measured at 8 hrs by LC/MS analysis
- Assay organism: Homo sapiens
- Target name: G protein-coupled receptor kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC4(Cc5ccccc5)COC4)cc32)c(C)c1NC(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL4786846
- Molecule type: Unknown
- Molecular weight: 519
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.32
- LogP: 4.04
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## 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: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL4791260
- Molecule type: Unknown
- Molecular weight: 476.96
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 103.09
- LogP: 4.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione
- Assay cell type: DU-145
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(CC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)=N\O
- Properties:
- ChEMBL ID: CHEMBL136097
- Molecule type: Small molecule
- Molecular weight: 357.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.73
- LogP: 4.55
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL710
- Preferred name: FINASTERIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human HeLa cells cytosolic fraction by HPLC-HRMS analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCC1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)OC2[C@@H](C)C(CC1)OC1(CC[C@@H](C)C(C[C@H](C)O)O1)[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4171551
- Molecule type: Small molecule
- Molecular weight: 791.08
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.05
- LogP: 5.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4163159
- Molecule type: Small molecule
- Molecular weight: 385.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamnesic activity against Entamoeba histolytica HM-1:IMSS after 72 hrs by microdilution assay
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=S)N2CCC(c3cccc(Br)c3)=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL476807
- Molecule type: Small molecule
- Molecular weight: 374.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 27.63
- LogP: 4.56
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.78

## 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 IC50; relation =; value 5330; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: Fc1ccc(NC(=S)N2CCC(c3ccccc3)=N2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL477216
- Molecule type: Small molecule
- Molecular weight: 317.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 27.63
- LogP: 3.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of STK17A (unknown origin) in presence of ATP
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase 17A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5565459
- Molecular weight: 527.61
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 106.43
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5573038
- Molecular weight: 454.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.82
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversal of BCRP-mediated multidrug resistance in dog MDCK-II-BCRP cells assessed as potentiation of mitoxantrone-induced cytotoxicity at 5 uM by measuring mitoxantrone IC50 after 48 hrs by MTT assay
- Assay organism: Canis lupus familiaris
- Assay cell type: MDCK-II-BCRP
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCNC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5174804
- Molecular weight: 463.92
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.82; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: O=C(NCc1cccc(OC(F)(F)F)c1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5205605
- Molecular weight: 473.84
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 LA1 in human PBM cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.9; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c([C@@H]3C=C(CO)[C@@H](O)[C@H]3O)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL225599
- Molecule type: Small molecule
- Molecular weight: 262.27
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 128.28
- LogP: -0.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLM13 cells harboring MLL-AF9 fusion protein assessed as cell growth inhibition after 4 days by WST8 assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4084272
- Molecule type: Small molecule
- Molecular weight: 714.79
- Heavy atoms: 50
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 230.71
- LogP: 1.21
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CC[C@@H]1NC(=O)[C@H](CCCN/C(=N/C)NC)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4065250
- Molecule type: Small molecule
- Molecular weight: 728.81
- Heavy atoms: 51
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 219.22
- LogP: 1.26
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PRMT8 using (3H) methylated biotin labelled peptide as substrate in presence of 3H-SAM by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1
- Properties:
- ChEMBL ID: CHEMBL3901808
- Molecule type: Small molecule
- Molecular weight: 287.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.28
- LogP: 2.86
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CN(CCN)Cc1c[nH]cc1-c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5722978
- Molecular weight: 297.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.05
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C[C@H](Nc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2018498
- Molecule type: Small molecule
- Molecular weight: 611.79
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.02
- LogP: 4.85
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.35

## 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 IC50; relation =; value 59; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC3(CC2)OCCO3)cc2cn[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2018510
- Molecule type: Small molecule
- Molecular weight: 587.68
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.09
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 8.06