jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MCF7 cells after 72 hrs by MTT 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: c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3343616
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 4.33
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72600; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1807524
- Molecule type: Small molecule
- Molecular weight: 375.23
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 5.09
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
- Assay organism: Homo sapiens
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(Nc2nc(-c3cnc4ccccn34)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5584079
- Molecular weight: 337.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1101; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Fc1ccc(F)c(Nc2nc(-c3cnc4ccccn34)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL5574969
- Molecular weight: 328.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.22
- LogP: 4.48
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC/C=C/CCC(=O)N(C)[C@H](CO)COC
- Properties:
- ChEMBL ID: CHEMBL1928586
- Preferred name: SERINOLAMIDE A
- Molecule type: Small molecule
- Molecular weight: 383.62
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 5.49
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.24

## 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 IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL465
- Preferred name: DRONABINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitor Assay: For inhibitor testing, the sample composition was the same as described below, except of the putative inhibitory compound added. For a rapid test of QC-inhibition, samples contained 4 mM of the respective inhibitor and a substrate concentration at 1 KM. For detailed investigations of the inhibition and determination of Ki-values, influence of the inhibitor on the auxiliary enzymes was investigated first. In every case, there was no influence on either enzyme detected, thus enabling the reliable determination of the QC inhibition. Fluorometric Assays: All measurements were performed with a BioAssay Reader HTS-7000Plus for microplates (Perkin Elmer) at 30° C. QC activity was evaluated fluorometrically using H-Gln-°NA. The samples consisted of 0.2 mM fluorogenic substrate, 0.25 U pyroglutamyl aminopeptidase (Unizyme, HÃ¸rsholm, Denmark) in 0.2 M Tris/HCl, pH 8 containing 20 mM EDTA and an appropriately diluted aliquot of QC in a final volume of 250 ul. Excitation/emission wavelengths were 320/410 nm. The assay reactions were initiated by addition of glutaminyl cyclase. QC activity was determined from a standard curve of °-naphthylamine under assay conditions. One unit is defined as the amount of QC catalyzing the formation of 1 umol pGlu-°NA from H-Gln-°NA per minute under the described conditions.
- Assay organism: Homo sapiens
- Target name: Glutaminyl-peptide cyclotransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)NCCCn2cnc(C)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5799816
- Molecular weight: 318.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.41
- LogP: 2.42
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1770; units nM; pChEMBL 5.75; comment 450605

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC(=O)Nc2ccc3[nH]cnc3c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5803818
- Molecular weight: 326.36
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.27
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding against Angiotensin II receptor in a radioligand binding assay using [125I]-Sar1-Ile8 angiotensin-II as radioligand in rat adrenal cortical membranes
- Assay organism: Rattus norvegicus
- Target name: Angiotensin II receptor (AT-1) type-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC1=Nc2ccccc2S(=O)(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL267521
- Molecule type: Small molecule
- Molecular weight: 448.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.04
- LogP: 5.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: CCCCC1=NS(=O)(=O)c2ccccc2N1Cc1ccc(-c2ccccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL13986
- Molecule type: Small molecule
- Molecular weight: 448.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.04
- LogP: 5.35
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferation activity against human A375P cells after 48 hrs by MTT assay in presence of fetal bovine serum
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nccc2c1ccn2-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1806912
- Molecule type: Small molecule
- Molecular weight: 411.39
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.97
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)nccc54)cc3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL1806916
- Molecule type: Small molecule
- Molecular weight: 580.57
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.84
- LogP: 7.04
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: Brc1ccccc1-n1cc(CSc2nc3ccccc3o2)nn1
- Properties:
- ChEMBL ID: CHEMBL3264698
- Molecule type: Small molecule
- Molecular weight: 387.26
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.74
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DC50
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/EGFR in human A549 cells assessed as induction of EGFR degradation by Western blot assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Protein cereblon/Epidermal growth factor receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL31965
- Preferred name: CANERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## 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 DC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4869960
- Molecule type: Unknown
- Molecular weight: 854.34
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 195.27
- LogP: 5.28
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3
- Assay organism: Brucella suis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
- Properties:
- ChEMBL ID: CHEMBL77517
- Preferred name: INDISULAM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 385.85
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 122.12
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(N)(=O)=O)cc1F
- Properties:
- ChEMBL ID: CHEMBL6853
- Molecule type: Small molecule
- Molecular weight: 190.2
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: 0.06
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ratio
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCN1C(=O)CCC1(O)c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL104448
- Molecule type: Small molecule
- Molecular weight: 301.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3.27
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.93

## 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 Ratio; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL415234
- Molecule type: Small molecule
- Molecular weight: 328.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.05
- LogP: -2.94
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in Swiss mouse assessed as inhibition of arachidonic acid-induced ear edema at 10 umol/kg, ip administered 60 mins before arachidonic acid challenge measured after 1 to 6 hrs by electronic digital caliper
- Assay organism: Mus musculus
- Assay tissue: Ear
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1sc(-c2ccsc2)cc1N
- Properties:
- ChEMBL ID: CHEMBL193093
- Molecule type: Small molecule
- Molecular weight: 224.31
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.11
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## 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=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1760505
- Molecule type: Small molecule
- Molecular weight: 319.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.6
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 2S (Human), Confirmatory Assay. (Class of assay: confirmatory)
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3335556
- Molecule type: Small molecule
- Molecular weight: 315.84
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- 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 IC50; value 20000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2CCO[C@@H](CCc3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3561555
- Molecule type: Small molecule
- Molecular weight: 311.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/Hamburg/5/09 (H1N1)) virus infected in MDCK cells expressing airway trypsin-like protease HAT assessed as inhibition of viral replication at 1 uM after 24 hrs by immunostaining in presence of doxycycline relative to control
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL1229259
- Molecule type: Small molecule
- Molecular weight: 556.69
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 207.35
- LogP: 0.33
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- 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: CCC(NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1809250
- Molecule type: Small molecule
- Molecular weight: 501.66
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 187.04
- LogP: 1.16
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Suppression of drug-induced cocaine-seeking behavior in C57BL/6J mouse assessed as reduction in stress-induced reinstatement of morphine-CPP at 60 nmol, icv administered 20 mins prior to testing by forced swim test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@]12CCCN3CCc4c([nH]c5ccccc45)[C@]31N(Cc1cn(Cc3ccccc3)nn1)C(=O)C2
- Properties:
- ChEMBL ID: CHEMBL4592258
- Molecule type: Unknown
- Molecular weight: 480.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.05
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## 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: CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL1165342
- Preferred name: VINCAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.7
- LogP: 2.95
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0