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 human MSC assessed as decrease in cell number at 1 to 10 uM after 9 days by methylene blue staining based microscopy relative to control
- Assay organism: Homo sapiens
- Assay cell type: MSC
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL275638
- Preferred name: FLAVONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 222.24
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 3.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL379064
- Preferred name: ISORHAMNETIN
- Molecule type: Small molecule
- Molecular weight: 316.26
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 120.36
- LogP: 2.29
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
- Assay organism: Homo sapiens
- Target name: Huntingtin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL373137
- Molecule type: Small molecule
- Molecular weight: 365.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.97
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 177.8; units nM; pChEMBL 6.75; comment Inconclusive

## Query Molecule B
- Canonical SMILES: CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL323556
- Molecule type: Small molecule
- Molecular weight: 291.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HBV infected in human HepG2.2.15 cells assessed as inhibition of intracellular viral DNA accumulation at 2 uM for 4 days by qPCR or qRT-PCR relative to control
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1/C(Br)=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL316306
- Molecule type: Small molecule
- Molecular weight: 488.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.78
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## 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: O=S(=O)(c1cc2c(Nc3ccc(F)c(C(F)F)c3)nn(C3CC3)c2cn1)N1CCC(O)CC1
- Properties:
- ChEMBL ID: CHEMBL4647397
- Molecule type: Unknown
- Molecular weight: 481.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.35
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity towards human progesterone receptor; not active
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N2CCCC(c3ccc(Cl)cc3)=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL145557
- Molecule type: Small molecule
- Molecular weight: 312.8
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 4.29
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.81

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(Cl)cc1)N1CCCC(c2ccccc2)=N1
- Properties:
- ChEMBL ID: CHEMBL145346
- Molecule type: Small molecule
- Molecular weight: 298.77
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antihistamine activity by activation of 4-methylhistamine mediated by Histamine H2 receptor
- Assay organism: Cavia porcellus
- Target name: Histamine H2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN1CCN2c3ccccc3Cc3ccsc3C2C1
- Properties:
- ChEMBL ID: CHEMBL13645
- Molecule type: Small molecule
- Molecular weight: 270.4
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 3.15
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## 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 IC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
- Properties:
- ChEMBL ID: CHEMBL544428
- Preferred name: MIANSERIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 300.83
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.51
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type EGFR C797S mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4297865
- Preferred name: ABIVERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 487.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 98.41
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.58; units nM; pChEMBL 9.24

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(N)c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4847264
- Molecule type: Unknown
- Molecular weight: 484.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 124.43
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 9.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
- Assay organism: Homo sapiens
- Target name: Mannose-6-phosphate isomerase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)c2cccc3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL1605845
- Molecule type: Small molecule
- Molecular weight: 197.24
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 2.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33945; units nM; pChEMBL 4.47; comment Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
- Properties:
- ChEMBL ID: CHEMBL1563766
- Molecule type: Small molecule
- Molecular weight: 349.82
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.9
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell proliferation incubated for 24 hrs followed by 72 hrs of compound-free incubation by Sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cc2cc(F)ccc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5082332
- Molecule type: Unknown
- Molecular weight: 269.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 3.34
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(-c2cccc(F)c2)cc2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL5087012
- Molecule type: Unknown
- Molecular weight: 257.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of [3H]NE uptake at human NET E304A mutant expressed in african green monkey COS1 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: COS-1
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL503461
- Molecule type: Protein
- Molecular weight: 1408.68
- Heavy atoms: 95
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 23
- TPSA: 541.98
- LogP: -5.63
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.04

## 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: CNCCCN1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL72
- Preferred name: DESIPRAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticarcinogenic activity in A/J mouse assessed as inhibition of Benzo(a)pyrene-induced tumorigenesis at 0.4 g/kg in diet for 21 days by mouse lung tumor inhibition study
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c(OC(C)=O)cc3c(=O)oc4c(O[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)c(OC(C)=O)cc5c(=O)oc2c3c45)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL451365
- Molecule type: Small molecule
- Molecular weight: 1046.85
- Heavy atoms: 74
- Hydrogen bond acceptors: 28
- TPSA: 360.34
- LogP: 1.26
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.05

## 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=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
- Properties:
- ChEMBL ID: CHEMBL6246
- Preferred name: ELLAGIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 302.19
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.34
- LogP: 1.31
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR intracellular domain (unknown origin) purified from a baculovirus expression system using Biotin-(amino hexonoic acid)-EEEEYFELVAKKK-CONH2 as substrate after 10 mins by scintillation counting in presence of [gamma-33P]ATP
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [O-][S+]1CCN(Cc2ccc(-c3cc4c(Nc5ccc(OCc6cccc(F)c6)cc5)ncnc4cn3)o2)CC1
- Properties:
- ChEMBL ID: CHEMBL3409483
- Molecule type: Small molecule
- Molecular weight: 543.62
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 99.37
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
- Properties:
- ChEMBL ID: CHEMBL3409484
- Molecule type: Small molecule
- Molecular weight: 529.62
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 119.24
- LogP: 4.74
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL181632
- Molecule type: Small molecule
- Molecular weight: 457.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CN(C)c1nc(NC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL181393
- Molecule type: Small molecule
- Molecular weight: 566.42
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 5.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human JMAR cells assessed as cell viability by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: JMAR
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1765593
- Molecule type: Small molecule
- Molecular weight: 792.02
- Heavy atoms: 56
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 204.47
- LogP: 3.66
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8700; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1765595
- Molecule type: Small molecule
- Molecular weight: 808.02
- Heavy atoms: 57
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 224.7
- LogP: 2.64
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal GST-tagged recombinant human HDAC2 expressed in baculovirus infected insect cells using RHKK(Ac)AMC as substrate by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4167623
- Molecule type: Small molecule
- Molecular weight: 525.61
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 165.73
- LogP: 1.28
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.57