jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against wild type CHO cells after 48 hrs by fluorescence based CellTiter-Glo assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1935381
- Molecule type: Small molecule
- Molecular weight: 437.36
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 183.68
- LogP: 2.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.16

## 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: NCCCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1935384
- Molecule type: Small molecule
- Molecular weight: 359.33
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 146.38
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC6 in human NAMALVA cells assessed as increase in acetyl-histone H3 level at IC50 incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NAMALVA
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(Cn2cnc3c(Nc4ccc(Br)cc4F)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5572410
- Molecular weight: 457.26
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.96
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## 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: COc1ccc(Nc2ncnc3c2ncn3Cc2ccc(C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5571145
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.19
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability at 20 uM
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H](O)C[C@@H]1[C@H](C)C(=O)[C@H](O)C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL5639932
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.24
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## 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: C=C1CC[C@@]2(O)C[C@@H]1[C@]2(C)[C@@H](/C=C/C(C)(C)O)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5641891
- Molecular weight: 294.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Sensitization of rat N27 cells to 6-hydroxydopamine assessed as inhibition of cell proliferation at 10 to 30 uM incubated for 7 days in presence of 6-OHDA followed by replacement with fresh media containing compounds after 96 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: N27
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL5555816
- Molecular weight: 354.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.34
- LogP: 4.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.67

## 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(O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL5417665
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Central serotoninmimetic activity in CF mouse assessed as induction of head twitches at 6 mg/kg, ip after 60 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cnc(C)c(N2CCNCC2)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL3250757
- Molecule type: Small molecule
- Molecular weight: 228.73
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 0.92
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cncc(N2CCNCC2)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL3250756
- Molecule type: Small molecule
- Molecular weight: 214.7
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 0.62
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MIAPaCa2 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COCCOc1ccc(N2C(=O)N(CC(=O)N/N=C/C=C/c3ccc(C)o3)C(C)(C)C2N(O)C(=O)Nc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3947126
- Molecule type: Small molecule
- Molecular weight: 639.11
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 149.18
- LogP: 5.35
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: COCCOc1ccc(NC(=O)N(O)C2N(c3ccc(Cl)cc3)C(=O)N(CC(=O)N/N=C/C=C/c3ccc(C)o3)C2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL3933890
- Molecule type: Small molecule
- Molecular weight: 639.11
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 149.18
- LogP: 5.35
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB-CCL-17 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccccc1-n1cc(COc2ccc3ncnc(NCc4ccccc4)c3c2)nn1
- Properties:
- ChEMBL ID: CHEMBL4781786
- Molecule type: Unknown
- Molecular weight: 453.46
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.89
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42690; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL123
- Preferred name: ELLIPTECINE
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against 4'-thioIDU-resistant HSV2 infected in HFF after 3 days by plaque reduction assay
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1I
- Properties:
- ChEMBL ID: CHEMBL1631219
- Molecule type: Small molecule
- Molecular weight: 370.17
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.32
- LogP: -0.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6J mouse assessed as karyomegaly in kidney at 1 mg/kg, sc administered every 3 days for a cycle of 3 injections measured 2 days post last injection
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@@H](N)CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL2165462
- Molecule type: Small molecule
- Molecular weight: 1357.46
- Heavy atoms: 99
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 422.78
- LogP: 3.35
- Rotatable bonds: 29
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL576690
- Molecule type: Small molecule
- Molecular weight: 1357.46
- Heavy atoms: 99
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 422.78
- LogP: 3.35
- Rotatable bonds: 29
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cells after 120 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(CF)cc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1946235
- Molecule type: Small molecule
- Molecular weight: 275.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.39; units nM; pChEMBL 9.41

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(CC3CC3)cc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL342432
- Molecule type: Small molecule
- Molecular weight: 297.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 10.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: AP2-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4446892
- Molecule type: Unknown
- Molecular weight: 520.34
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.82
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7943.28; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL3991929
- Preferred name: Cerdulatinib Hydrochloride
- Molecule type: Small molecule
- Molecular weight: 482.01
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.55
- LogP: 1.79
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cathepsin B from human hepatocytes using Suc-LLVY-AMC as substrate
- Assay organism: Homo sapiens
- Assay cell type: Hepatocyte
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OC(=O)c2c1ccn(CCc1ccccc1Cl)c2=O
- Properties:
- ChEMBL ID: CHEMBL2036549
- Molecule type: Small molecule
- Molecular weight: 317.77
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.3
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.82

## 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: CC1(C)OC(=O)c2c1ccn(CCc1ccc(F)cc1)c2=O
- Properties:
- ChEMBL ID: CHEMBL2036550
- Molecule type: Small molecule
- Molecular weight: 301.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.3
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of wild type p53-dependent growth suppression of human HCT116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Cellular tumor antigen p53
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1OC(C)=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3422268
- Molecule type: Small molecule
- Molecular weight: 576.55
- Heavy atoms: 41
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 220.51
- LogP: 1.29
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.13

## 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: CCCCC[C@H](O)c1c(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3422269
- Molecule type: Small molecule
- Molecular weight: 534.51
- Heavy atoms: 38
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 214.44
- LogP: 0.37
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Stress-70 protein, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2C(C)(C)C(=O)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4649123
- Molecule type: Unknown
- Molecular weight: 451.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 5.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CC1(C)CCNc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL4636754
- Molecule type: Unknown
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.3
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in ip dosed NMRI mouse infected with Trypanosoma brucei rhodesiense STIB900
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cccc(OCc2ccccc2COc2cccc(C(=N)N)c2)c1
- Properties:
- ChEMBL ID: CHEMBL556238
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 3.41
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC(C)NC(=N)c1ccc(OCc2ccc(COc3ccc(C(=N)NC(C)C)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL560542
- Molecule type: Small molecule
- Molecular weight: 458.61
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.22
- LogP: 5.49
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in Sprague-Dawley rat liver incubated for 1 hr followed by compound washout measured after 10 mins by 31P-NMR analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)/[N+]([O-])=C/c1ccc(OCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2324912
- Molecule type: Small molecule
- Molecular weight: 590.54
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.3
- LogP: 3.57
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.07

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)C(C)(C)NCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2324919
- Molecule type: Small molecule
- Molecular weight: 648.6
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 4.92
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1