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: Compound was tested for the cytotoxic concentration that produces 50% inhibition of L1210 cells
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2CC(O)C(CC(=O)OCBr)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL9579
- Molecule type: Small molecule
- Molecular weight: 363.16
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.62
- LogP: -0.22
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.57

## 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: Cc1cn(C2CC(O)C(CNC(=O)c3ccc(S(=O)(=O)F)cc3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL9647
- Molecule type: Small molecule
- Molecular weight: 427.41
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 147.56
- LogP: -0.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at ARalpha1A (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of Phenylephrine induced calcium response upto 100 uM incubated for 10 mins by calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P([O-])(OC1=Cc2c(Cl)cccc2Sc2ccccc21)OC1=Cc2c(Cl)cccc2Sc2ccccc21.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5179395
- Molecular weight: 605.44
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.59
- LogP: 6.12
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.21

## 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: COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5411648
- Molecular weight: 494.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.82
- LogP: 3.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitochondrial membrane depolarization in human RPMI-8226 cells measured upto 24 hrs by TMRM staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8226
- Target name: RPMI-8226
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL566757
- Preferred name: DAPORINAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 3.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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#C/N=C(\NCCCCCCS(=O)(=O)N(Cc1ccco1)C1CCCC1)Nc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL5428441
- Molecular weight: 472.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.62
- LogP: 3.85
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of almonds beta-glucosidase using p-nitrophenyl-beta-o-D-glucopyranoside as substrate at 65 uM measured for 10 mins
- Assay organism: Prunus dulcis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)NCCc2cn(S(=O)(=O)c3cc(C)ccc3F)cn2)c1
- Properties:
- ChEMBL ID: CHEMBL4745709
- Molecule type: Unknown
- Molecular weight: 455.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.13
- LogP: 2.54
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.59

## 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: O=S(=O)(NCCc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cn1)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4791165
- Molecule type: Unknown
- Molecular weight: 527.47
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.13
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of cell differentiation in human THP-1 cells measured for 2 days by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Oc2ccccc2)c(C)cc1NC(=O)c1c(O)nn2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4165815
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.86
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 579; units nM; pChEMBL 6.24

## 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: 0.19

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay
- 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: COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL296419
- Preferred name: ASTEMIZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 458.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.32
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15400; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(NCCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc12
- Properties:
- ChEMBL ID: CHEMBL3805898
- Molecule type: Small molecule
- Molecular weight: 558.62
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 127.18
- LogP: 5.44
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H358 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H358
- Target name: NCI-H358
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C/C(=C/c2oc3ccccc3[n+]2C)N=C2Sc3cc(Cl)ccc3N12.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL606534
- Molecule type: Small molecule
- Molecular weight: 480.33
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 124.86
- LogP: 0.38
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC1=C/C(=C/c2oc3ccccc3[n+]2C)C(C#N)=C2Sc3ccccc3N12.[O-][Cl+3]([O-])([O-])[O-]
- Properties:
- ChEMBL ID: CHEMBL605203
- Molecule type: Small molecule
- Molecular weight: 469.91
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 136.29
- LogP: 0.15
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His6-tagged full length IRAK4 expressed in baculovirus infected Sf21 insect cells in presence of 5000 uM ATP
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4278882
- Molecule type: Small molecule
- Molecular weight: 384.53
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.77
- LogP: 2.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C5CCOCC5)c34)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4290222
- Molecule type: Small molecule
- Molecular weight: 426.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8866
- Target name: Integrin alpha-4/beta-7
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C(N)=O)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL90637
- Molecule type: Small molecule
- Molecular weight: 604.51
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 146.87
- LogP: 4.11
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24.32; units nM; pChEMBL 7.61

## Query Molecule B
- Canonical SMILES: C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL94107
- Molecule type: Small molecule
- Molecular weight: 562.48
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 116.67
- LogP: 4.41
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
- Assay organism: Mycobacterium tuberculosis
- Assay cell type: C41(DE3)
- Target name: Mycocyclosin synthase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Nc1[nH]nc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3805438
- Molecule type: Small molecule
- Molecular weight: 267.29
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.16
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2n[nH]c(NCc3c[nH]cn3)c2-c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3805420
- Molecule type: Small molecule
- Molecular weight: 347.38
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 109.85
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 3.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity in rat hepatic microsomal membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL244687
- Molecule type: Small molecule
- Molecular weight: 527.56
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 169.06
- LogP: 2.6
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13500; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: CC(Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
- Properties:
- ChEMBL ID: CHEMBL394600
- Molecule type: Small molecule
- Molecular weight: 511.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 155.01
- LogP: 3.36
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant memapsin 2
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL375678
- Molecule type: Small molecule
- Molecular weight: 532.73
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.63
- LogP: 3.02
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 788; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CCCNC(=O)c1cc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C)cc(N(C)S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL227641
- Molecule type: Small molecule
- Molecular weight: 639.86
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 174.01
- LogP: 2.42
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Staphylococcus aureus 6538 DNA cleavage after 2 hrs by agarose gel electrophoresis
- Assay organism: Staphylococcus aureus
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(CC3NCCc4ccccc43)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1242790
- Molecule type: Small molecule
- Molecular weight: 305.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.24
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## 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: COc1cc2c(cc1OC)C1Cc3c(c(=O)oc4ccc(C)cc34)CN1CC2
- Properties:
- ChEMBL ID: CHEMBL1241626
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.91
- LogP: 3.77
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Aggregation of the compound in human PBMC assessed as amorphous morphology at 50 ug/ml measured after 4 hrs by microscopic analysis
- Assay cell type: MIA PaCa-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4787071
- Molecule type: Unknown
- Molecular weight: 1518.93
- Heavy atoms: 108
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 16
- TPSA: 612.59
- LogP: -2.28
- Rotatable bonds: 27
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## 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](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4460197
- Molecule type: Unknown
- Molecular weight: 1535.96
- Heavy atoms: 109
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 17
- TPSA: 652.6
- LogP: -2.96
- Rotatable bonds: 50
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT8 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N[C@H](C(=O)N3CCN(c5ccc([N+](=O)[O-])cc5)CC3)C(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL3093574
- Molecule type: Small molecule
- Molecular weight: 732.74
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 188.47
- LogP: 4.12
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.18

## 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 IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N3CCOCC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3093654
- Molecule type: Small molecule
- Molecular weight: 626.62
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 140.76
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.89