jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on protein-protein interaction of mouse Nano-Luc-tagged MC4R/mouse Halo-tagged MC4R homodimer expressed in HEK293 cells at 10'-9 to 10'-5 M up to 10 mins by BRET assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3798768
- Molecule type: Small molecule
- Molecular weight: 1731
- Heavy atoms: 126
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 19
- TPSA: 583.75
- LogP: 1.15
- Rotatable bonds: 54
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.01

## 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: CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL103817
- Molecule type: Protein
- Molecular weight: 735.85
- Heavy atoms: 54
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 268.36
- LogP: 0.57
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDM2-p53 (unknown origin) protein-protein interaction by fluorescence polarization peptide displacement assay
- Assay organism: Homo sapiens
- Target name: Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2OCCN(C)C)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
- Properties:
- ChEMBL ID: CHEMBL5189775
- Molecular weight: 801.85
- Heavy atoms: 55
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 107.91
- LogP: 6.06
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL5204077
- Molecular weight: 700.7
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 95.44
- LogP: 6.47
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PRMT1 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)ccc2cc1Br
- Properties:
- ChEMBL ID: CHEMBL5575577
- Molecular weight: 554.47
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.25
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6892; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncnc5c4C(=O)CCN5)[C@H](O)[C@@H]3O)ccc2cc1Br
- Properties:
- ChEMBL ID: CHEMBL5570019
- Molecular weight: 513.4
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 146.28
- LogP: 2.52
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CCCc2ccc(Br)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5173504
- Molecular weight: 381.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CCc2ccccc2Br)CC1
- Properties:
- ChEMBL ID: CHEMBL5171303
- Molecular weight: 367.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to BRD4 BD2 (unknown origin) by ITC analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2393130
- Preferred name: APABETALONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.67
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 135; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of LY2033298-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL2435351
- Molecule type: Small molecule
- Molecular weight: 407.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.47
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.67

## 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: COc1cc(F)c(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1F.Cl
- Properties:
- ChEMBL ID: CHEMBL2435363
- Molecule type: Small molecule
- Molecular weight: 413.88
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.24
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity in human HCT116 cells assessed as reduction in cell viability incubated for 48 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: COc1cc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4470639
- Molecule type: Unknown
- Molecular weight: 611.58
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 176.12
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.18

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(O)cc5c24)CCc2cc(OC)c(O)cc2-3)cc1O
- Properties:
- ChEMBL ID: CHEMBL4471385
- Molecule type: Unknown
- Molecular weight: 567.53
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 177.89
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Neuropeptide Y receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL5075693
- Molecule type: Unknown
- Molecular weight: 534.62
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.22
- LogP: 6.67
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## 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 % Ctrl; relation =; value 108; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as growth inhibition by MTT 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: C/C=C/C=C/C=C/[C@H]1C[C@@H](O)C[C@H](O)[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3297836
- Molecule type: Small molecule
- Molecular weight: 238.33
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.42
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.65

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C=C/C=C/C=C/[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3297837
- Molecule type: Small molecule
- Molecular weight: 254.33
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 0.39
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.55

## 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: Antiinvasive activity in human MDA-MB-231 cells by boyden chamber method
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C2NN=C(c3ccc(Cl)cc3)C2C(c2cccc(F)c2)N1CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4588015
- Molecule type: Unknown
- Molecular weight: 472.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.49
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1ccc(N2C(=O)C3NN=C(c4ccc(Cl)cc4)C3C2c2cccc(F)c2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4546692
- Molecule type: Unknown
- Molecular weight: 498.78
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.7
- LogP: 5.63
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional potency measured as stimulation at rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in Xenopus oocytes
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Neuronal acetylcholine receptor; alpha4/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Brc1ccc(C2CC3CCC2N3)cn1
- Properties:
- ChEMBL ID: CHEMBL301901
- Molecule type: Small molecule
- Molecular weight: 253.14
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.45
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: c1cncc(C2CC3CCC2N3)c1
- Properties:
- ChEMBL ID: CHEMBL56817
- Preferred name: DESCHLOROEPIBATIDINE
- Molecule type: Small molecule
- Molecular weight: 174.25
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal his-tagged KLK1 (19 to 262 residues) expressed in baculovirus infected sf9 insect cells using R110 labelled GSK3162232A as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Kallikrein-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
- Properties:
- ChEMBL ID: CHEMBL412448
- Molecule type: Small molecule
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 99.2
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3162.28; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1cccc(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1O.O=CO
- Properties:
- ChEMBL ID: CHEMBL4451358
- Molecule type: Unknown
- Molecular weight: 365.77
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 145.73
- LogP: 2.29
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus H5N1 Neuraminidase H274Y mutant
- Assay organism: Influenza A virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3342478
- Molecule type: Small molecule
- Molecular weight: 450.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 4.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1150; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Sc3ccccc3)cc2)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4287425
- Molecule type: Small molecule
- Molecular weight: 482.65
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.66
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GFP-tagged HIV1 protease transfected in HEK293 cells at 30 uM incubated for 24 hrs by fluorescence microscopy
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HEK293
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)CNC(=O)Oc2ccc3sccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4526605
- Molecule type: Unknown
- Molecular weight: 492.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.17
- LogP: 3.71
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.45

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Oc2ccc3[nH]ccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4466472
- Molecule type: Unknown
- Molecular weight: 565.69
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.96
- LogP: 4.58
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(Cl)cc31)CC2
- Properties:
- ChEMBL ID: CHEMBL241085
- Molecule type: Small molecule
- Molecular weight: 395.93
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.15
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 66.5; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: O=C1NCN(c2ccccc2)C12CCN(Cc1cccnc1)CC2
- Properties:
- ChEMBL ID: CHEMBL240896
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 2.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.6