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: Antiprotozoal activity in mouse infected with Trypanosoma brucei rhodesiense STIB900 measured as survival upto 60 days at 20 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL55
- Preferred name: PENTAMIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 2.88
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## 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: N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)o3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL212783
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 112.88
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at CXCR2 at 5 uM by calcium flux assay
- Target name: C-X-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NC(C)C)nc2C)CC1
- Properties:
- ChEMBL ID: CHEMBL2164208
- Molecule type: Small molecule
- Molecular weight: 558.75
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 115.9
- LogP: 3.64
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.36

## 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: CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
- Properties:
- ChEMBL ID: CHEMBL2164206
- Molecule type: Small molecule
- Molecular weight: 508.09
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.8
- LogP: 4.16
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human FARSA incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Phenylalanine--tRNA ligase alpha subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 41.94; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human THP-1 cells assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc2ncn(CCCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
- Properties:
- ChEMBL ID: CHEMBL5428173
- Molecular weight: 474.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.42
- LogP: 1.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1oc2ncn(CCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
- Properties:
- ChEMBL ID: CHEMBL5415008
- Molecular weight: 460.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.42
- LogP: 1.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human TXK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase TXK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
- Properties:
- ChEMBL ID: CHEMBL4211949
- Molecule type: Small molecule
- Molecular weight: 423.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.06
- LogP: 4.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1873475
- Preferred name: IBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to exosomes in human MDA-MB-231 cells assessed as co-localization of compound with exosomes on plasma membrane at 1 uM after 1 hr using Cy5-labeled peptides by Hoechst-staining based assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4520261
- Molecule type: Unknown
- Molecular weight: 3079.83
- Heavy atoms: 219
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 44
- TPSA: 1265.66
- LogP: -11.02
- Rotatable bonds: 119
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](CO)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4586788
- Molecule type: Unknown
- Molecular weight: 3079.83
- Heavy atoms: 219
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 44
- TPSA: 1265.66
- LogP: -11.02
- Rotatable bonds: 119
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HEL cells assessed as effect on cyclin B1 expression at 25 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: HEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C(/C)c1ccc(CN(C)C)c(O)c1)c1ccc(CN(C)C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1946839
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 46.94
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C(=C(/C)c1ccc(O)c(CN(C)C)c1)c1ccc(O)c(CN(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1946841
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 46.94
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HepG2 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@@H](C4(O)OC4(C)C)C3)[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1075702
- Preferred name: PROTOXYLOCARPIN H
- Molecule type: Small molecule
- Molecular weight: 526.71
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 5.38
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.3

## 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)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1080142
- Preferred name: MEXICANOLIDE
- Molecule type: Small molecule
- Molecular weight: 468.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability measured after 48 hrs by AlamarBlue assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4161487
- Molecule type: Small molecule
- Molecular weight: 648.49
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.37
- LogP: 7.48
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(OC)cc5)ccc4o3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3947198
- Molecule type: Small molecule
- Molecular weight: 565.63
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 136.83
- LogP: 5.11
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CB1 receptor expressed in CHO cells assessed as inhibition of cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccc(Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL482356
- Molecule type: Small molecule
- Molecular weight: 419.02
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.83
- LogP: 6.41
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL232328
- Molecule type: Small molecule
- Molecular weight: 400.64
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 15.6
- LogP: 6.47
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: mu/kappa opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(C)(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4077833
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 194.4; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4079574
- Molecule type: Small molecule
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Trypanosoma cruzi MHOM/Pe/2011/Arequipa;DTU 5 epimastigote Fe-SOD
- Assay organism: Trypanosoma cruzi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4469091
- Molecule type: Unknown
- Molecular weight: 344.84
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.78
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4475359
- Molecule type: Unknown
- Molecular weight: 378.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.78
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DGAT-1 in human Chang cells assessed as lipid level after 6 hrs in presence of substrate [14C]glycerol by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: Chang
- Target name: Diacylglycerol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL3741943
- Molecule type: Small molecule
- Molecular weight: 472.95
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.3
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: O=C(Nc1nnc(Cc2cc(F)cc(F)c2)s1)c1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3741896
- Molecule type: Small molecule
- Molecular weight: 473.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Alpha glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/COc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL4214309
- Molecule type: Small molecule
- Molecular weight: 448.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 6.94
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL260183
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of BAX (unknown origin)
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator BAX
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=N\Nc2nccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL4790235
- Molecule type: Unknown
- Molecular weight: 430.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.84
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1N/N=C1\C(=O)N(c2ncc(-c3ccccc3)s2)N=C1C
- Properties:
- ChEMBL ID: CHEMBL4783072
- Molecule type: Unknown
- Molecular weight: 405.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.18
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.48