jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: DNA (cytosine-5)-methyltransferase 3B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)[nH]c1c(C)c(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)ccc12
- Properties:
- ChEMBL ID: CHEMBL589775
- Molecule type: Small molecule
- Molecular weight: 460.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.63
- LogP: 5.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.34

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(C(C(N)=O)N2CCC2c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4797205
- Molecule type: Unknown
- Molecular weight: 325.8
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.12
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells incubated for 48 hrs 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: COc1ccc(-c2cc(C(=O)OCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4553634
- Molecule type: Unknown
- Molecular weight: 500.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 125.98
- LogP: 2.07
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18190; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4458369
- Molecule type: Unknown
- Molecular weight: 458.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.52
- LogP: 2.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKCzeta at 50 uM relative to control
- Target name: Protein kinase C zeta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C(/CCc1ccc(Cl)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL539134
- Molecule type: Small molecule
- Molecular weight: 286.76
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.83

## 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: O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2177668
- Molecule type: Small molecule
- Molecular weight: 380.32
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 91.67
- LogP: 3.85
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine palmitoyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(=O)c1cc(-c2ccc(CC(=O)O)cc2)c2nccn2c1
- Properties:
- ChEMBL ID: CHEMBL4584997
- Molecule type: Unknown
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.67
- LogP: 4.78
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.19; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: CCCCCCC(=O)N1CCc2c(c(-c3ccc(C(C)(C)C(=O)O)cc3)nn2C)C1
- Properties:
- ChEMBL ID: CHEMBL4541898
- Molecule type: Unknown
- Molecular weight: 411.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 4.3
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Collinsella intestinalis strain: DSM13280 for biotransformation. The drug concentrations were measured before and after a 12-h incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: Collinsella intestinalis
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(N)C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL959
- Preferred name: RIMANTADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 179.31
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.66

## 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 Rimantadine I.E. 0 % Is Lower Than The Drug Adaptive Fc Threshold 29.04%. No Significant Biotransformation Is Detected.

## Query Molecule B
- Canonical SMILES: CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1200714
- Preferred name: CHLORMEZANONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.74
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 1.62
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 MDR/TM infected in human PHA-PBM cells assessed as inhibition of p24 Gag protein production
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCO[C@H]3OCC[C@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL1651153
- Molecule type: Small molecule
- Molecular weight: 576.71
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.63
- LogP: 3.19
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 27.5; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1163
- Preferred name: ATAZANAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 704.87
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.22
- LogP: 4.21
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse Cathepsin L assessed as Apparent inhibition constant using Z-FR-AMC as substrate inubated for 30 mins by fluorometric assay
- Assay organism: Mus musculus
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4598338
- Molecule type: Unknown
- Molecular weight: 781.01
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 152.94
- LogP: 5.2
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16.5; units nM; pChEMBL 7.78

## Query Molecule B
- Canonical SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4596647
- Molecule type: Unknown
- Molecular weight: 783.03
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 152.94
- LogP: 5.3
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against adriamycin-resistant human MCF7 cells after 48 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: OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL3342939
- Molecule type: Small molecule
- Molecular weight: 442.65
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5940; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor (5-HT 3 receptor) of rat cortex and hippocampus tissue
- Assay tissue: Hippocampus
- Target name: Serotonin 3 (5-HT3) receptor
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL41379
- Molecule type: Small molecule
- Molecular weight: 361.53
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccnc3c2ccc2ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL41256
- Molecule type: Small molecule
- Molecular weight: 277.37
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 3.14
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus
- Assay cell type: 2C4
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCOc2ccccc2-c2cnc1[nH]2
- Properties:
- ChEMBL ID: CHEMBL4848392
- Molecule type: Unknown
- Molecular weight: 480.65
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.32
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3019; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4785376
- Molecule type: Unknown
- Molecular weight: 525.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.18
- LogP: 4.52
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human BT20 cells by trypan blue exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: BT-20
- Target name: BT-20
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CS(=O)(=O)/C=C/c2ccc(F)cc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL254631
- Molecule type: Small molecule
- Molecular weight: 340.8
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: COc1ccc(CS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL254427
- Molecule type: Small molecule
- Molecular weight: 333.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.51
- LogP: 3.19
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Echinochloa crus-galli (barnyard grass) under paddy conditions
- Assay organism: Echinochloa crus-galli
- Target name: Echinochloa crus-galli
- Target type: ORGANISM
- Target organism: Echinochloa crus-galli

## Reference Molecule A
- Canonical SMILES: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2273058
- Molecule type: Small molecule
- Molecular weight: 356.84
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.41
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## 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: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2273059
- Molecule type: Small molecule
- Molecular weight: 356.84
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.41
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Photo-oxygenation mediated inactivation of human recombinant Myostatin expressed in Escherichia coli cells photoirradiated for 30 mins using LED followed by incubation with luciferase reporter transfected HEK293 cells for 4 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Growth/differentiation factor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)CCc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5268044
- Molecular weight: 3064.41
- Heavy atoms: 216
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 29
- TPSA: 886.28
- LogP: 9.35
- Rotatable bonds: 86
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.89; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(C)C)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5078185
- Molecule type: Unknown
- Molecular weight: 2350.99
- Heavy atoms: 169
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 24
- TPSA: 872.85
- LogP: 1.85
- Rotatable bonds: 73
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Bombesin receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- 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 Inhibition; relation =; value 4; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1800285
- Preferred name: MSD-M1PAM
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.7
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0