jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human topoisomerase-2beta expressed in Saccharomyces cerevisiae assessed as stabilization of DNA-enzyme cleavage complex at 25 uM incubated for 6 mins followed by incubation in drug-free buffer by agarose gel electrophoresis method
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CNCCCNCCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4247222
- Molecule type: Small molecule
- Molecular weight: 641.77
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 174.66
- LogP: 1.52
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.1

## 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CNCCCNCCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL4249615
- Molecule type: Small molecule
- Molecular weight: 584.67
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 162.63
- LogP: 1.54
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Ruminococcus gnavus strain: ATCC29149 for biotransformation. The drug concentrations were measured before and after a 12-h incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: Ruminococcus gnavus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL439849
- Preferred name: VILAZODONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.29
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment The Percentage Of Consumption Of The Drug Vilazodone I.E. 0 % Is Lower Than The Drug Adaptive Fc Threshold 20%. No Significant Biotransformation Is Detected.

## Query Molecule B
- Canonical SMILES: C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL620
- Preferred name: CLIDINIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 352.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Wnt2/beta-casein signaling pathway in human A549 cells assessed as inhibition of Tcf/Lef transcriptional activity after 24 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1nc2ccccc2nc1C#Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1257827
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 758; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: C(#Cc1nc2ncccc2nc1OCCc1ccccn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1822335
- Molecule type: Small molecule
- Molecular weight: 352.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.79
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human GSC18 cells assessed as increase in caspase12 mRNA levels at 25 uM after 10 days by RT-PCR analysis relative to DMSO
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]3C[C@@H](/C(=C\C)C=[N+]3[O-])[C@H]5CC(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4227362
- Molecule type: Small molecule
- Molecular weight: 864.95
- Heavy atoms: 63
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 207.34
- LogP: 3.41
- Rotatable bonds: 8
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.1

## 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: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]3C[C@@H](/C(=C/C)C=[N+]3[O-])[C@H]5CC(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4229056
- Molecule type: Small molecule
- Molecular weight: 864.95
- Heavy atoms: 63
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 207.34
- LogP: 3.41
- Rotatable bonds: 8
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dissociation constant for unactivated Fibrinogen Receptor
- Assay organism: Canis lupus familiaris
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)O.Cc1noc(C)c1S(=O)(=O)N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL276358
- Molecule type: Small molecule
- Molecular weight: 588.62
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 264.43
- LogP: -0.49
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 252.8; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)O.Cc1noc(C)c1S(=O)(=O)N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL276741
- Molecule type: Small molecule
- Molecular weight: 588.62
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 264.43
- LogP: -0.49
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity in p53 (+/+) human HCT116 cells incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2C12N(c1ccccc1)N=C(c1ccccc1)N2c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4175794
- Molecule type: Small molecule
- Molecular weight: 450.93
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.94
- LogP: 5.83
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19900; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Br)cc2C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4166654
- Molecule type: Small molecule
- Molecular weight: 529.83
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.94
- LogP: 6.6
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human MHH-CALL-2 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: MHH-CALL-2
- Target name: MHH-CALL-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37380.83; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL513909
- Preferred name: BI-2536
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 521.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N(C)C
- Properties:
- ChEMBL ID: CHEMBL1214049
- Molecule type: Small molecule
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 2.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.81

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

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

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCC(=O)OC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@]43CCN5C)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1743605
- Molecule type: Small molecule
- Molecular weight: 964.95
- Heavy atoms: 68
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 206.48
- LogP: 4.81
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([C@@H]1CCCN1)N1C[C@H](O)C[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL2063034
- Molecule type: Small molecule
- Molecular weight: 228.06
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: -2.29
- Rotatable bonds: 2
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: C[C@H](N)C(=O)N1CC(=O)C[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL2063027
- Molecule type: Small molecule
- Molecular weight: 200
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.86
- LogP: -2.48
- Rotatable bonds: 2
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [125I]thyroxin from TTR
- Target name: Transthyretin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1624
- Preferred name: LEVOTHYROXINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 776.87
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.78
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## 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: Cc1ccc2c(c1)/C(=N/c1ccc(I)cc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL570847
- Molecule type: Small molecule
- Molecular weight: 362.17
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 3.67
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 pNL4-3 harboring Reverse transcriptase P119S/T165A/M184V mutant gene infected in TZM-bl cells after 72 hrs by luciferase assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: TZM-bl
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL991
- Preferred name: STAVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 224.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.71
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1280; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Membrane permeabilization activity assessed as release of calcein from DOPC liposomes at lipid:compound ratio of 4 incubated for 30 mins by fluorescence assay
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCCOc1ccc2c(=O)c3c(O)cc(OCCCCN(CC)CC)cc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL3414835
- Molecule type: Small molecule
- Molecular weight: 498.66
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.38
- LogP: 5.65
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.2

## 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: COc1c(O)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
- Properties:
- ChEMBL ID: CHEMBL3261720
- Molecule type: Small molecule
- Molecular weight: 414.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 5.25
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity foor Rat Estrogen receptor-beta
- Assay organism: Rattus norvegicus
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c(c1)CC1(C2)C(c2ccccc2)=Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL439806
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.98
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1070; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: Oc1ccc(C2=Cc3cc(O)ccc3C23Cc2ccc(OCCN4CCCCC4)cc2C3)cc1
- Properties:
- ChEMBL ID: CHEMBL267385
- Molecule type: Small molecule
- Molecular weight: 453.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of JNK in APPswe/PS1dE9 double mutant-transgenic mouse model assessed as reduction in APP phosphorylation at Thr668 residue in hippocampus at 30 mg/kg, ip administered once daily for 12 weeks measured post-last dose by Western blot analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1N/C(=N/c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL4470981
- Molecule type: Unknown
- Molecular weight: 373.8
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.56
- LogP: 3.69
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## 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: c1ccc2c(c1)Cc1cccc3[nH]nc-2c13
- Properties:
- ChEMBL ID: CHEMBL4462592
- Molecule type: Unknown
- Molecular weight: 206.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.13
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1