jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from human CB1 receptor
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCSC2)c1
- Properties:
- ChEMBL ID: CHEMBL602128
- Molecule type: Small molecule
- Molecular weight: 370.54
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL602105
- Molecule type: Small molecule
- Molecular weight: 366.53
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit Inosine-5'-monophosphate dehydrogenase isolated from Escherichia coli
- Assay organism: Escherichia coli
- Target name: Inosine-5'-monophosphate dehydrogenase (IMPDH)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1242996
- Preferred name: E626
- Molecule type: Small molecule
- Molecular weight: 363.22
- Heavy atoms: 24
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 206.04
- LogP: -2.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: COc1nc(O)c2ncn(C3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL610153
- Molecule type: Small molecule
- Molecular weight: 378.23
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 189.51
- LogP: -1.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in arthritic Wistar rat assessed as gastric ulcerogenic response at 100 mg/kg, po
- Assay organism: Rattus norvegicus
- Assay tissue: Stomach
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(-n2nc3c(c2-c2ccccc2)CCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL242336
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.44
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## 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: FC(F)(F)c1ccnc(-n2nc3c(c2-c2ccccc2)CCCC3)n1
- Properties:
- ChEMBL ID: CHEMBL396211
- Molecule type: Small molecule
- Molecular weight: 344.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.6
- LogP: 4.23
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AbsAC40_uM
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Luminescent GLuc Reporter Gene Assay Primary HTS to Identify Small Molecule Activator of Glucose Dependent Insulin Secretion Measured in Cell-Based System Using Plate Reader - 7055-01_Activator_Dose_CherryPick_Activity_Set2. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1N
- Properties:
- ChEMBL ID: CHEMBL1442140
- Molecule type: Small molecule
- Molecular weight: 300.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.03
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## 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 AbsAC40_uM; relation >; value 35; units uM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NOC(COc3ccc(Cl)c4cccnc34)C2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1493561
- Molecule type: Small molecule
- Molecular weight: 398.85
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.17
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for inhibition of Cholesterol synthesis from [14C]- Acetate in human skin fibroblasts
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccccc2)nc(C(C)C)c(/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL94961
- Molecule type: Small molecule
- Molecular weight: 541.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.38
- LogP: -1.9
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Li+].[Li+]
- Properties:
- ChEMBL ID: CHEMBL94299
- Molecule type: Small molecule
- Molecular weight: 493.33
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.38
- LogP: -2.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human A549 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2cc(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4277691
- Molecule type: Small molecule
- Molecular weight: 499.96
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 84.06
- LogP: 5.08
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1930; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)c2cn(Cc3ccc(OC)c(OC)c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4287065
- Molecule type: Small molecule
- Molecular weight: 495.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 93.29
- LogP: 4.44
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human T1R2/T1R3 expressed in PEAKrapid cells assessed as effect on intracellular calcium influx measured for 120 secs by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: T1R2/T1R3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)O)cncc1-c1ccc(CNC(=O)[C@@H](N)C2CCCCC2)o1
- Properties:
- ChEMBL ID: CHEMBL4531239
- Molecule type: Unknown
- Molecular weight: 372.43
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 144.47
- LogP: 2.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.61

## 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](C)[C@@H](CCC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)[C@@H](N)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4483698
- Molecule type: Unknown
- Molecular weight: 433.55
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 160.43
- LogP: 2.52
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of osteoblastogenesis in mouse calvarial osteoblasts assessed as increase in expression of osteocalcin gene at 100 pM by qPCR analysis relative to control
- Assay organism: Mus musculus
- Assay cell type: Calvarial osteoblast
- Target name: Calvarial osteoblast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(C(C)CC)c2oc(=O)c(C(=O)OC)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2313150
- Molecule type: Small molecule
- Molecular weight: 493.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.91
- LogP: 4.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.46

## 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: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(C(C)(C)C)c2oc(=O)c(C(=O)OC)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2311555
- Molecule type: Small molecule
- Molecular weight: 511.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 121.14
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y infected in LLC-MK2 cells assessed as parasite motility after 11 days
- Assay organism: Trypanosoma cruzi
- Assay cell type: LLC-MK2
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C/C(COc1ccccc1)=N\Nc1nc(-c2ccc3ccccc3c2)cs1
- Properties:
- ChEMBL ID: CHEMBL2180333
- Molecule type: Small molecule
- Molecular weight: 373.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.51
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CCC1S/C(=N/N=C(\C)COc2ccccc2)NC1=S
- Properties:
- ChEMBL ID: CHEMBL2180345
- Molecule type: Small molecule
- Molecular weight: 307.44
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.98
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse ATX using TG-mTMP as substrate after 2 hrs by fluorometric analysis
- Assay organism: Mus musculus
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OB(O)c1ccccc1CCN1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL4102883
- Molecule type: Small molecule
- Molecular weight: 492.24
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 80.06
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630.96; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: OB(O)c1cccc(CCN2CCN(c3nc(O)c(Cc4ccc(Cl)c(Cl)c4)s3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4078601
- Molecule type: Small molecule
- Molecular weight: 492.24
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 80.06
- LogP: 2.79
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Nostoc commune recombinant carbonic anhydrase gamma assessed as inhibition of CO2 hydration preincubated for 15 mins by Lineweaver-burk plot method
- Assay organism: Nostoc commune
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 75.8; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: O=[As](O)(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL364571
- Preferred name: PHENYLARSONIC ACID
- Molecule type: Small molecule
- Molecular weight: 202.04
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 57.53
- LogP: -0.75
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 5'-end biotinylated ADAM10 A10-mutant RNA QGRS (unknown origin) by surface plasmon resonance assay method
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCN(CCO)CC4)c4ccccc4[n+]3C)ccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL3425904
- Molecule type: Small molecule
- Molecular weight: 618.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.52
- LogP: 2.08
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## 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: CCn1c2ccccc2c2cc(/C=C/c3cc(N4CCCCC4)c4ccccc4n3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3425911
- Molecule type: Small molecule
- Molecular weight: 431.58
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 7.52
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor potency on human breast MCF-7 cell lines.
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(NCCc4ccccn4)C3=O)N1CC1NC12
- Properties:
- ChEMBL ID: CHEMBL36171
- Molecule type: Small molecule
- Molecular weight: 439.47
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.79
- LogP: -0.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22.8; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc5[nH]ccc5c4)C3=O)N1CC1NC12
- Properties:
- ChEMBL ID: CHEMBL75060
- Molecule type: Small molecule
- Molecular weight: 449.47
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.69
- LogP: 0.98
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SNU-387 cells assessed as cell growth inhibition incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-387
- Target name: SNU-387
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1568
- Preferred name: FLUDARABINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 285.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33800; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL1619
- Preferred name: CLADRIBINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.69
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimigratory activity against human MDA-MB-231 cells xenografted in zebrafish assessed as inhibition of cell dissemination and invasion at 10 uM measured after 4 days by fluorescence microscopic analysis relative to control
- 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: CN(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4165149
- Molecule type: Small molecule
- Molecular weight: 581.7
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 97.63
- LogP: 5.41
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.24

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C(=O)NC5CC5)c4)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4582650
- Molecule type: Unknown
- Molecular weight: 613.74
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.84
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1