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: Inhibition of human Nav1.7 by VIPR assay
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(N)=O)nn1-c1cccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1224194
- Molecule type: Small molecule
- Molecular weight: 413.32
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.91
- LogP: 4.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: NC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL1224197
- Molecule type: Small molecule
- Molecular weight: 364.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.21
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus epidermidis H 6966/08 after 24 to 48 hrs by broth microdilution method
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CCCCCNc1nc(C(N)=O)cnc1C#N
- Properties:
- ChEMBL ID: CHEMBL1672868
- Molecule type: Small molecule
- Molecular weight: 233.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.69
- LogP: 1.05
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- 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: N#Cc1ncc(C(N)=O)nc1Cl
- Properties:
- ChEMBL ID: CHEMBL1672863
- Molecule type: Small molecule
- Molecular weight: 182.57
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.66
- LogP: 0.1
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as cell growth inhibition incubated for 72 hrs by SRB 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: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](OC(=O)Cn5ncn(-c6ccc(F)cc6)c5=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5399930
- Molecular weight: 777.89
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 184.09
- LogP: 4.24
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL508185
- Molecule type: Small molecule
- Molecular weight: 558.71
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.2
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]flunitrazepam from central benzodiazepine GABA-A receptor of rat cerebral cortex
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL179568
- Molecule type: Small molecule
- Molecular weight: 422.74
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.61
- LogP: 5.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7590; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
- Properties:
- ChEMBL ID: CHEMBL179459
- Molecule type: Small molecule
- Molecular weight: 410.73
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.4
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK1/Cyclin B
- Target name: Cyclin-dependent kinase 1/cyclin B1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2sc(SSc3nn4c(C)nnc4s3)nn12
- Properties:
- ChEMBL ID: CHEMBL551318
- Molecule type: Small molecule
- Molecular weight: 342.46
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 86.16
- LogP: 2.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: Cc1nnc2sc(NN)nn12
- Properties:
- ChEMBL ID: CHEMBL551722
- Molecule type: Small molecule
- Molecular weight: 170.2
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.13
- LogP: -0.22
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug activation in human A375 cells assessed as increase in GSH-mediated PpIX production at 100 to 300 uM incubated for 4 hrs by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC(=O)CN
- Properties:
- ChEMBL ID: CHEMBL1096562
- Preferred name: METHYL AMINOLEVULINATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 145.16
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.39
- LogP: -0.53
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: NCC(=O)CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL601
- Preferred name: AMINOLEVULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 131.13
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.39
- LogP: -0.62
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Allosteric regulation of recombinant HSC70 (unknown origin) ATPase activity assessed as increase in ADP production at 10 uM after 10 mins in presence of HCV wild type poly U/UC RNA by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Heat shock cognate 71 kDa protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1C[C@H](O)CCN1C3
- Properties:
- ChEMBL ID: CHEMBL2164800
- Molecule type: Small molecule
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 3.9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## 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: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CC[C@@H](O)CN1C3
- Properties:
- ChEMBL ID: CHEMBL2164802
- Molecule type: Small molecule
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 3.9
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Selectivity ratio of Ki for human Alpha-1D adrenoceptor to Ki for human alpha1B adrenoceptor
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1630938
- Molecule type: Small molecule
- Molecular weight: 422.55
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 2.73
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.54

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1630941
- Molecule type: Small molecule
- Molecular weight: 406.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.88
- LogP: 2.09
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli FabG assessed as reduction in Acetoacetyl-coenzyme-A substrate in presence of NADPH preincubated for 5 mins followed by substrate addition and measured for 6 to 10 mins by spectrophotometric analysis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)cccc1C(=O)Nc1ccc(Br)cc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5075628
- Molecule type: Unknown
- Molecular weight: 413.07
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCBr)Nc1ccc(Br)cc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5076898
- Molecule type: Unknown
- Molecular weight: 350.99
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human UO-31 cells assessed as cell growth inhibition measured after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: UO-31
- Target name: UO-31
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2CC)cc1
- Properties:
- ChEMBL ID: CHEMBL2165736
- Molecule type: Small molecule
- Molecular weight: 348.42
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.79

## 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 6025.6; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL38434
- Preferred name: BREQUINAR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 375.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TP_TRANSPORTER: inhibition of Gly-Sar uptake in Caco-2 cells
- Assay cell type: Caco-2
- Target name: Solute carrier family 15 member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2074596
- Molecule type: Small molecule
- Molecular weight: 422.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 165.1
- LogP: 1.39
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19000; units nM; pChEMBL 4.72; comment inhibitor [Ki=19uM]

## Query Molecule B
- Canonical SMILES: NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2074654
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.96
- LogP: 1.49
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal GST-fused LTK catalytic domain (498 to 796 residues) expressed in baculovirus expression system using Srctide as substrate measured after 1 hr by off-chip mobility shift assay relative to control
- Assay organism: Homo sapiens
- Target name: Leukocyte tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL3545360
- Preferred name: ASP-3026
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 580.76
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 115.82
- LogP: 3.77
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Klebsiella planticola MTCC 530 after 24 hrs by crystal violet staining based method
- Assay organism: Raoultella planticola
- Target name: Raoultella planticola
- Target type: ORGANISM
- Target organism: Raoultella planticola

## Reference Molecule A
- Canonical SMILES: O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)NCCN1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL4077877
- Molecule type: Small molecule
- Molecular weight: 482.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.08
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against Plasmodium falciparum K-1 assessed as bacterial growth inhibition incubated for 72 hrs by light microscopic analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[Se]CC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL113178
- Preferred name: SELENOMETHIONINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 196.11
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: -0.04
- Rotatable bonds: 4
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45000; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: C[Se](=O)O
- Properties:
- ChEMBL ID: CHEMBL399906
- Preferred name: METHYLSELENINIC ACID
- Molecule type: Small molecule
- Molecular weight: 127
- Heavy atoms: 4
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: -0.47
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HT29 cells by accumulation at G0/G1 phase at 1 uM after 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCNCCCNCCCNC1=CC(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL472011
- Molecule type: Small molecule
- Molecular weight: 344.46
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 96.25
- LogP: 0.85
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.42

## 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: NCCCNCCCNC1=CC(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL472178
- Molecule type: Small molecule
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.22
- LogP: 0.87
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0