jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 50 ug/mL measured after 2 days post dose
- Assay organism: Rhizoctonia solani
- Target name: Rhizoctonia solani
- Target type: ORGANISM
- Target organism: Rhizoctonia solani

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2snnc2C)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1543783
- Preferred name: TIADINIL
- Molecule type: Small molecule
- Molecular weight: 267.74
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.88
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.91

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nnsc1-c1nnc(-c2ccco2)o1
- Properties:
- ChEMBL ID: CHEMBL2252545
- Molecule type: Small molecule
- Molecular weight: 234.24
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.84
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to mouse wild-type PKCdelta C1a expressed in Escherichia coli
- Assay organism: Mus musculus
- Target name: Protein kinase C delta type
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)CC(C/C=C1/OC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL442232
- Molecule type: Small molecule
- Molecular weight: 384.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 3.82
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.31; units nM; pChEMBL 8.37

## Query Molecule B
- Canonical SMILES: CC(C)CC(C/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL96766
- Molecule type: Small molecule
- Molecular weight: 382.54
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.28
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2391290
- Molecule type: Small molecule
- Molecular weight: 382.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.39
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CC(C)Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2391296
- Molecule type: Small molecule
- Molecular weight: 448.01
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.6
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL199329
- Molecule type: Small molecule
- Molecular weight: 474.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.66
- LogP: 3.35
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22.6; units nM; pChEMBL 7.65

## Query Molecule B
- Canonical SMILES: COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc5nccnc45)CC3)oc12
- Properties:
- ChEMBL ID: CHEMBL201326
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.73
- LogP: 3.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against gentamicin-resistant Enterococcus faecalis clinical isolate assessed as susceptible isolates after 18 hrs by agar dilution method
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3OC(C(C)N)=CC[C@@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL1276546
- Preferred name: VERDAMICIN
- Molecule type: Small molecule
- Molecular weight: 461.56
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 213.72
- LogP: -3.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.19

## 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: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL177
- Preferred name: AMIKACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 585.61
- Heavy atoms: 40
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 331.94
- LogP: -8.42
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Ex vivo biodistribution in bone of iv dosed CD-1 mouse assessed as accumulation of radioactivity in bone measured after 15 to 60 min by PET imaging analysis
- Assay organism: Mus musculus
- Assay tissue: Bone element
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])([18F])C([2H])([2H])N1CCN(C(=O)CN2CCN(c3ccc4nc(CC)c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)n4c3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5075350
- Molecule type: Unknown
- Molecular weight: 636.8
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 87.25
- LogP: 4.03
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.27

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CCC(C[18F])C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
- Properties:
- ChEMBL ID: CHEMBL5087605
- Molecule type: Unknown
- Molecular weight: 603.73
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 84.01
- LogP: 4.74
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to [15N]-H-Ras (1 to 166) (unknown origin) by NMR spectrometry
- Assay organism: Homo sapiens
- Target name: GTPase HRas
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1C(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3218192
- Molecule type: Small molecule
- Molecular weight: 448.47
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 151.95
- LogP: -0.02
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: OC[C@H]1OC(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3218191
- Molecule type: Small molecule
- Molecular weight: 407.42
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 143.08
- LogP: -0.17
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Distribution coefficient, log D at pH 7.4
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1noc(Cc2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1
- Properties:
- ChEMBL ID: CHEMBL234837
- Molecule type: Small molecule
- Molecular weight: 315.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.4
- LogP: 1.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.22; units nM; pChEMBL 9.66

## Query Molecule B
- Canonical SMILES: Cc1noc(Cc2c3ccoc3c(C[C@@H](C)N)c3ccoc23)n1
- Properties:
- ChEMBL ID: CHEMBL234682
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.22
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis ATCC 6033 at 64 ug/mL by serial dilution method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CC1CCN(S(=O)(=O)c2ccc(-n3cnc4c(=O)[nH]c(N)nc43)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL251165
- Molecule type: Small molecule
- Molecular weight: 388.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 126.97
- LogP: 1.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## 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: Nc1nc2c(ncn2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL251164
- Molecule type: Small molecule
- Molecular weight: 374.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 126.97
- LogP: 0.87
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Prodrug conversion in C57B1/6 mouse assessed as N-(4-(4-((Thiiran-2-ylmethyl)sulfonyl)phenoxy)phenyl) hydroxylamine level in plasma at 12.5 mg/kg, iv administered as single dose by reversed-phase LC/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1834424
- Molecule type: Small molecule
- Molecular weight: 514.07
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 160.39
- LogP: 2.32
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.13

## 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 Drug metabolism; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1834425
- Molecule type: Small molecule
- Molecular weight: 357.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.39
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DOHH-2 cells assessed as inhibition of cell growth incubated for 72 hrs MTS assay
- Assay organism: Homo sapiens
- Assay cell type: DOHH-2
- Target name: DOHH-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5561300
- Molecular weight: 465.51
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.95
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCC(N2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5532369
- Molecular weight: 504.63
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.99
- LogP: 6.51
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in HUVEC assessed as effect on number of cell meshwork at 0.1 uM after 4 hrs
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2419760
- Molecule type: Small molecule
- Molecular weight: 377.83
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 5.19
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## 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: Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2419761
- Molecule type: Small molecule
- Molecular weight: 391.86
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 5.23
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells assessed as levels of nitric oxide production at 100 uM after 30 to 300 mins by colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OCc6c(-c7ccccc7)no[n+]6[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL501288
- Molecule type: Small molecule
- Molecular weight: 730.94
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 142.87
- LogP: 8.6
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.16

## 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: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)OCC#CCOc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL507481
- Molecule type: Small molecule
- Molecular weight: 849.06
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 186.24
- LogP: 7.64
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-fusion tagged/C-terminal GST-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCONC(=O)c1cnc2ccccc2n1)NO
- Properties:
- ChEMBL ID: CHEMBL4875953
- Molecule type: Unknown
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.44
- LogP: 1.36
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60800; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: O=C(CCCCCONC(=O)c1cc2ccccc2[nH]1)NO
- Properties:
- ChEMBL ID: CHEMBL4850081
- Molecule type: Unknown
- Molecular weight: 305.33
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.45
- LogP: 1.9
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B 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)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2cccc(F)c2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4280202
- Molecule type: Small molecule
- Molecular weight: 849.9
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 210.29
- LogP: 4.61
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26.7; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4294607
- Molecule type: Small molecule
- Molecular weight: 811.92
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 210.29
- LogP: 4.14
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.62