jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to r(CUG)exp RNA repeat in DM1-patient derived myotubes assessed as improvement in MBNL1 exon 5 splicing defect at 1 uM measured after 48 hrs by RT-qPCR analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: Myotube
- Target name: r(CUG) repeat expansion
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CNCCCCN(CC(=O)N(CCN)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(C)C(=O)CN(CCCn1ccnc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4783982
- Molecule type: Unknown
- Molecular weight: 1594.94
- Heavy atoms: 117
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 375.75
- LogP: 6.39
- Rotatable bonds: 41
- Ring count: 13
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## 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: CNCCCCN(CC(=O)N(CCCCNC)CC(=O)N(CCN)CC(=O)N(CCCNC(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1)CC(N)=O)C(=O)CN(C)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4751936
- Molecule type: Unknown
- Molecular weight: 1571.95
- Heavy atoms: 115
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 20
- TPSA: 369.96
- LogP: 6.1
- Rotatable bonds: 42
- Ring count: 12
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis MTCC 441 after 24 hrs by serial dilution method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C2Sc3cc(Cl)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
- Properties:
- ChEMBL ID: CHEMBL2203777
- Molecule type: Small molecule
- Molecular weight: 472.44
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 8.72
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- 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: Clc1ccc2c(c1)SC(c1ccccc1)C1C(=N2)c2ccccc2C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2203781
- Molecule type: Small molecule
- Molecular weight: 438
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 8.07
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-2 in LPS-induced mouse J774 cells assessed as inhibition of PEG2 production after 24 hrs by radioimmuno assay
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC[S+]([O-])CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL4450591
- Molecule type: Unknown
- Molecular weight: 447.6
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 62.13
- LogP: 4.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
- Properties:
- ChEMBL ID: CHEMBL4450841
- Molecule type: Unknown
- Molecular weight: 445.61
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 73.21
- LogP: 4.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human cytomegalovirus (HCMV) in plaque reduction assay
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: OC[C@H]1OC(n2cc(Br)c3cncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL612156
- Molecule type: Small molecule
- Molecular weight: 330.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.63
- LogP: -0.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: O=c1[nH]cnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1688967
- Preferred name: IMMUNICILLIN H
- Molecule type: Small molecule
- Molecular weight: 267.24
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.6
- LogP: -1.66
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TGFBR2 (unknown origin) by LanthaScreen TR-FRET assay
- Assay organism: Homo sapiens
- Target name: TGF-beta receptor type-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)CCc1ccc(C(=O)NCc2cccc(N3CCN(c4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4OC)CC3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5398151
- Molecular weight: 658.79
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 171.88
- LogP: 2.81
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## 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: NC(=O)c1cccc(CNC(=O)c2ccc3nc(-c4ccc5cnccc5c4)n(C4CCCC4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5434353
- Molecular weight: 489.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 102.9
- LogP: 5.4
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at N-terminal His-tagged DIPP3-beta (unknown origin) expressed in Escherichia coli assessed as enzyme-mediated test compound metabolism after 20 mins in presence of Mg2+ by malachite green dye based assay
- Assay organism: Homo sapiens
- Target name: Diphosphoinositol polyphosphate phosphohydrolase 3-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1241856
- Molecule type: Small molecule
- Molecular weight: 740.01
- Heavy atoms: 40
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 447.09
- LogP: -3.02
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL407938
- Molecule type: Small molecule
- Molecular weight: 756.41
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 21
- TPSA: 387.44
- LogP: -2.56
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Wistar rat assessed as protection against maximum electric shock-induced tonic hind limb extension at 10 to 15 mg/kg, ip
- Assay organism: Rattus norvegicus
- Assay tissue: Hindlimb
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
- Properties:
- ChEMBL ID: CHEMBL16
- Preferred name: PHENYTOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.8

## 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: O=C(NCCCCC1CCCCC1)OCCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL1789356
- Molecule type: Small molecule
- Molecular weight: 307.44
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 3.82
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus ATCC 35556 SecA1 liposomal ion channel activity in Xenopus laevis oocytes incubated for 3 hrs measured by recording ion current for 1 min
- Assay organism: Staphylococcus aureus
- Target name: Protein translocase subunit SecA 1
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus (strain NCTC 8325)

## Reference Molecule A
- Canonical SMILES: O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2359093
- Preferred name: ROSE BENGAL SODIUM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 1017.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.4
- LogP: 1.04
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Oc1ccc2c(c1)Oc1cc(O)ccc1C2C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3736159
- Molecule type: Small molecule
- Molecular weight: 282.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 4.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
- Assay cell type: BTI-TN-5B1-4
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL343742
- Molecule type: Small molecule
- Molecular weight: 573.14
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.45
- LogP: 3
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.4

## 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

## Query Molecule B
- Canonical SMILES: NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL337351
- Molecule type: Small molecule
- Molecular weight: 501.08
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.14
- LogP: 3.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCC1937 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: HCC1937
- Target name: HCC1937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc(C)[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5268484
- Molecular weight: 451.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.79
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora B
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL467079
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 114.18
- LogP: 1.06
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL466496
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.09
- LogP: 2.59
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human KIT autophosphorylation in human GIST882 cells by ELISA
- Assay organism: Homo sapiens
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 217; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus assessed as reduction in bacterial growth measured after 16 passages
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL4867198
- Molecule type: Unknown
- Molecular weight: 397.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.16
- LogP: 3.67
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## 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: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL9
- Preferred name: NORFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to hairpin oligomer duplex A4T4 DNA (unknown origin) at 4:1 drug/DNA ratio by ESI mass spectrometry
- Assay organism: Homo sapiens
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2nc(-c3ccc(-c4cccc(-c5ccc(-c6nc7ccc(C(=N)N)cc7[nH]6)cc5)n4)cc3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3627922
- Molecule type: Small molecule
- Molecular weight: 547.63
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 169.99
- LogP: 6.07
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.11

## 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: N=C(N)c1ccc2nc(-c3ccc(OCc4cccc(COc5ccc(-c6nc7ccc(C(=N)N)cc7[nH]6)cc5)c4)cc3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3627919
- Molecule type: Small molecule
- Molecular weight: 606.69
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 175.56
- LogP: 6.5
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the binding of radioligand [3H]AMPA in the presence at high-affinity AMPA receptor sites.
- Target name: Glutamate receptor ionotropic AMPA
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1onc(O)c1Cn1oc(C)c(CC(N)C(=O)O)c1=O
- Properties:
- ChEMBL ID: CHEMBL1159826
- Molecule type: Small molecule
- Molecular weight: 297.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 144.72
- LogP: -0.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cc1onc(OCC(=O)O)c1CC(N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL291274
- Molecule type: Small molecule
- Molecular weight: 244.2
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 135.88
- LogP: -0.6
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.06