jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
- Assay organism: Escherichia coli
- Target name: Peptide deformylase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL188671
- Molecule type: Small molecule
- Molecular weight: 384.52
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.76
- LogP: 1.31
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL365416
- Molecule type: Small molecule
- Molecular weight: 397.56
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 3.01
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells measured after 72 hrs by SRB method
- 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: Cc1c2c3c(ccc(C)c3oc1=O)[C@](C)(O)CO2
- Properties:
- ChEMBL ID: CHEMBL5555686
- Molecular weight: 246.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 2.01
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3950; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-NECA from human recombinant adenosine A2A receptor transfected in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)ncnc43)[C@H](O)[C@@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL3414944
- Molecule type: Small molecule
- Molecular weight: 403.4
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 158.15
- LogP: -0.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 554; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)ncnc43)[C@H](O)[C@@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL3414938
- Molecule type: Small molecule
- Molecular weight: 347.34
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 148.92
- LogP: -1.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant PILS-AP at 200 uM by HxBPyne probe-based competitive activity based protein profiling assay in presence of 5 uM HxBpane competitor
- Assay organism: Homo sapiens
- Target name: Endoplasmic reticulum aminopeptidase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL473326
- Molecule type: Small molecule
- Molecular weight: 292.79
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## 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: COc1ccc(CSc2nc(C)cc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL500351
- Molecule type: Small molecule
- Molecular weight: 262.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.24
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
- Assay organism: Homo sapiens
- Assay cell type: BHK570
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL214332
- Preferred name: INTERMEDINE
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 1664.91
- Heavy atoms: 118
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 22
- TPSA: 642.98
- LogP: -4.54
- Rotatable bonds: 50
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2070254
- Molecule type: Unknown
- Molecular weight: 2024.36
- Heavy atoms: 144
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 26
- TPSA: 786.34
- LogP: -1.88
- Rotatable bonds: 62
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against cathepsin K
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(CN)cc1)C(C)CC)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL96987
- Molecule type: Small molecule
- Molecular weight: 391.51
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.52
- LogP: 1.53
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.43

## 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 Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL99561
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.73
- LogP: 3.01
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Efficacy
- Label type: binary
- Binary semantics: activity
- Assay description: Agonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cell
- Assay cell type: CV-1
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]2(C)c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@H]12
- Properties:
- ChEMBL ID: CHEMBL423620
- Molecule type: Small molecule
- Molecular weight: 350.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 5.22
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.68

## 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 Efficacy; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H]1CC[C@@H]2[C@H](C1)c1cc3c(C(F)(F)F)cc(=O)n(C)c3cc1N2C
- Properties:
- ChEMBL ID: CHEMBL161980
- Molecule type: Small molecule
- Molecular weight: 350.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 4.28
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antiproliferative activity against mouse RAW264.7 cells at 2.5 to 40 uM
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)=CC(=O)[C@@]1(O)[C@@H](C)[C@@H]2CC[C@H](C)[C@H]2C(=O)[C@]1(O)[C@H](C)CC[C@@H]1OC(=O)C=C1C
- Properties:
- ChEMBL ID: CHEMBL5555563
- Molecular weight: 432.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CC(C)=C[C@H]1O[C@@](C)(CCc2occc2C)C2=C1[C@@H](C)[C@@H]1CC[C@H](C)[C@]1(O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5575220
- Molecular weight: 398.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4204438
- Molecule type: Small molecule
- Molecular weight: 421.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.64
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## 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: N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL4208772
- Molecule type: Small molecule
- Molecular weight: 408.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.32
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Agonist activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro agonist activity against histamine H1-receptor in guinea pig ileum in the presence of atropine (0.5 uM) relative to histamine; -ve; <0.1% of histamine (781 uM/L)
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: NCCc1[nH]cnc1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL17215
- Molecule type: Small molecule
- Molecular weight: 201.27
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## 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 Agonist activity; comment Not Active

## Query Molecule B
- Canonical SMILES: NCCc1cncn1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL277052
- Molecule type: Small molecule
- Molecular weight: 201.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.84
- LogP: 1.43
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in nude mouse xenografted with human SK-BR-3 cells assessed as kidney damage at 8 micromol/kg, iv administered every 3 days for 14 days by H and E staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCC2=C1C=C1c3nc4ccccc4cc3NC1C2=O)C(=O)NC(=O)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5171913
- Molecular weight: 4386.97
- Heavy atoms: 310
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 66
- TPSA: 1739.29
- LogP: -10.67
- Rotatable bonds: 125
- Ring count: 19
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potentiation of SN-38-induced cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3092486
- Molecule type: Small molecule
- Molecular weight: 402.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.41
- LogP: 4.97
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12.7; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br
- Properties:
- ChEMBL ID: CHEMBL4160529
- Molecule type: Small molecule
- Molecular weight: 466.34
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 65.5
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against amastigote stage of Leishmania donovani (MHOM/ET/67/HU3) infected in mouse RAW264.7 cells assessed as reduction in parasitic proliferation measured by SYBR Green 1 dye based fluorescence assay
- Assay organism: Leishmania donovani
- Assay cell type: RAW264.7
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL3634367
- Molecule type: Small molecule
- Molecular weight: 333.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.32
- LogP: 3.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2740; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
- Properties:
- ChEMBL ID: CHEMBL4875029
- Molecule type: Unknown
- Molecular weight: 353.84
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.97
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human NCI-H446 cells assessed as increase in DNA fragments at 8 uM incubated for 48 hrs by comet assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H446
- Target name: NCI-H446
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3
- Properties:
- ChEMBL ID: CHEMBL5594624
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.52
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## 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: COc1ccc2c(c1)c1ncc3ccccc3c1n2CCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL5589812
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.38
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1