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: Antibacterial activity against Yersinia enterocolitica ATCC 23715 assessed as reduction in microbial growth at 20 uM after 18 hrs by resazurin based assay
- Assay organism: Yersinia enterocolitica
- Target name: Yersinia enterocolitica
- Target type: ORGANISM
- Target organism: Yersinia enterocolitica

## Reference Molecule A
- Canonical SMILES: COc1cc(=O)oc(C[C@H](C)O)c1C
- Properties:
- ChEMBL ID: CHEMBL4783239
- Molecule type: Unknown
- Molecular weight: 198.22
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 0.88
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## 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: COC(=O)c1cc(OC)cc(O)c1C(=O)C1CC2(CCc3cc(OC)cc(C(=O)OC)c3C2=O)C(=O)C2=C(C)OC(C)=CC21
- Properties:
- ChEMBL ID: CHEMBL4751802
- Molecule type: Unknown
- Molecular weight: 604.61
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 151.73
- LogP: 4.39
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL175732
- Molecule type: Small molecule
- Molecular weight: 428.54
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.92
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 125.8; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: CN(C)CCn1ccc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21
- Properties:
- ChEMBL ID: CHEMBL368871
- Molecule type: Small molecule
- Molecular weight: 393.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.34
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuropeptide Y receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4877802
- Molecule type: Unknown
- Molecular weight: 976.15
- Heavy atoms: 69
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 13
- TPSA: 472.95
- LogP: -3.38
- Rotatable bonds: 33
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## 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 Ki; relation =; value 10.23; units nM; pChEMBL 7.99
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4848958
- Molecule type: Unknown
- Molecular weight: 1093.3
- Heavy atoms: 78
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 14
- TPSA: 452.18
- LogP: -1.99
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 9.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SPHK1 in human U937 cells assessed as reduction of sphingosine 1-phosphate level at 100 nM after 2 hrs by LC/MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Sphingosine kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1
- Properties:
- ChEMBL ID: CHEMBL583979
- Molecule type: Small molecule
- Molecular weight: 306.45
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 3.24
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.55

## 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: Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1774573
- Molecule type: Small molecule
- Molecular weight: 464.09
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.41
- LogP: 5.74
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of stereotyped behaviour in Sprague-Dawley rat at 2.5 to 20 mg/kg, sc
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245335
- Molecule type: Small molecule
- Molecular weight: 209.29
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## 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: CCCCN(CCCC)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245336
- Molecule type: Small molecule
- Molecular weight: 265.4
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.54
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cryphonectria parasitica endothiapepsin using 2-aminobenzoyl-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate assessed as hydrolysis of substrate into 2-aminobenzoyl-Thr-Ile-Nle and Phe(p-NO2)-GLn-Arg-NH2 by fluorescence-based spectrophotometric analysis
- Assay organism: Cryphonectria parasitica
- Target name: Endothiapepsin
- Target type: SINGLE PROTEIN
- Target organism: Cryphonectria parasitica

## Reference Molecule A
- Canonical SMILES: N[C@H](C(=O)N/N=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3739969
- Molecule type: Small molecule
- Molecular weight: 321.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210000; units nM; pChEMBL 3.68

## Query Molecule B
- Canonical SMILES: N[C@H](C(=O)N/N=C/C1CCCC1)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL3739462
- Molecule type: Small molecule
- Molecular weight: 313.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell proliferation in postnatal day 6 CD1 mouse cardiac cells assessed as enhancement in cardiomyocyte numbers by measuring alphaAct+
- Assay organism: Mus musculus
- Assay cell type: Cardiac Muscle Cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL97162
- Molecule type: Small molecule
- Molecular weight: 368.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.76

## 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: CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL280317
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at androgen receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)O)cc4)cc3N2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5266585
- Molecular weight: 447.41
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.61
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23400; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2CC(C(F)(F)F)n3nc(C(N)=O)cc3N2)cc1
- Properties:
- ChEMBL ID: CHEMBL5286150
- Molecular weight: 324.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.94
- LogP: 2.95
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 RF in human CEM-SS cells by XTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM-SS
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1c(C)cc(/C(=C\CCc2nnc(C)o2)c2ccc3oncc3c2)cc1C(=O)SC
- Properties:
- ChEMBL ID: CHEMBL245218
- Molecule type: Small molecule
- Molecular weight: 449.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 91.25
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## 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 EC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(/C(=C\CCc2nnn(C)n2)c2cccc(C#N)c2)cc(C)c1OC
- Properties:
- ChEMBL ID: CHEMBL242843
- Molecule type: Small molecule
- Molecular weight: 417.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 102.92
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine- and pyrimethamine-resistant Plasmodium falciparum K1 assessed as [3H]-hypoxanthine incorporation after 48 hrs by liquid scintillation counting
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL1773914
- Molecule type: Small molecule
- Molecular weight: 495.42
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.32
- LogP: 3.51
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1773910
- Preferred name: DIDEMNIDINE A
- Molecule type: Small molecule
- Molecular weight: 544.45
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.61
- LogP: 2.45
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins followed by substrate addition measured over 15 mins by fluorimetric analysis
- Assay organism: Homo sapiens
- Assay cell type: BTI-TN-5B1-4
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL972
- Preferred name: SELEGILINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 187.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67250; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: C#CCN[C@@H]1CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL887
- Preferred name: RASAGILINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.24
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as cell growth inhibition incubated for 8 hrs by CCK8 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: CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(/C=C/C(=O)NO)cc5)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5073322
- Molecule type: Unknown
- Molecular weight: 512.54
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.9
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCCC(=O)NO)cc34)C21
- Properties:
- ChEMBL ID: CHEMBL5080403
- Molecule type: Unknown
- Molecular weight: 480.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.9
- LogP: 4.29
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant FLAG-tagged human DGAT2 expressed in SF9 cells after 1 hr by TopCount assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Diacylglycerol O-acyltransferase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2nc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4530491
- Molecule type: Unknown
- Molecular weight: 505
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 139.46
- LogP: 1.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 579; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CCOc1cccnc1Cc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
- Properties:
- ChEMBL ID: CHEMBL4456029
- Molecule type: Unknown
- Molecular weight: 405.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.12
- LogP: 2.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CI)NCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3278432
- Molecule type: Small molecule
- Molecular weight: 722.37
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 247.71
- LogP: 0.98
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.05

## 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
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CI)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3278428
- Molecule type: Small molecule
- Molecular weight: 666.26
- Heavy atoms: 36
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 247.71
- LogP: -0.58
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against 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: O=C(NCCc1c[nH]c2ccc(Br)cc12)c1ccc(Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL4578021
- Molecule type: Unknown
- Molecular weight: 393.67
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 98000; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4532831
- Molecule type: Unknown
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.03