jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant microsomal aromatase-mediated 7-methoxy-4-trifluoromethylcoumarin conversion to 7-hydroxytrifluoromethylcoumarin preincubated for 10 mins measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3350384
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 102.2; units nM; pChEMBL 6.99

## Query Molecule B
- Canonical SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2386284
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade of capsaicin-induced receptor activation by FLIPR assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL254778
- Molecule type: Small molecule
- Molecular weight: 419.33
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.36
- LogP: 3.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 102; units nM; pChEMBL 6.99

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL441472
- Molecule type: Small molecule
- Molecular weight: 372.9
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.47
- LogP: 4.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against 3TC-resistant HBV with polymerase M204I mutation infected in HepG2.2.15 cells assessed as nucleic acid and protein levels dosed daily for 9 days and measured 24 hrs after last treatment by Southern blot hybridization
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL922
- Preferred name: ADEFOVIR DIPIVOXIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 166.98
- LogP: 2.7
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1076930
- Preferred name: INARIGIVIR SOPROXIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 703.62
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 263.69
- LogP: 0.27
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Target name: Caov-3 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2S1
- Properties:
- ChEMBL ID: CHEMBL7075
- Preferred name: SHETA-2
- Molecule type: Small molecule
- Molecular weight: 401.56
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.2
- LogP: 5.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ccc(N/C(S)=N/c2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1
- Properties:
- ChEMBL ID: CHEMBL6609
- Molecule type: Small molecule
- Molecular weight: 428.62
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.69
- LogP: 6.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of oxidative stress in human MCF7 cells assessed as reactive oxygen species generation at 1 uM incubated for 24 hrs by CellROX green/Hoechst 33342 staining based 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: Fc1ccc(N2CCN(C(=S)N/N=C\c3ccccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4521459
- Molecule type: Unknown
- Molecular weight: 343.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.76
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## 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: O=[N+]([O-])c1ccc(N2CCN(C(=S)N/N=C\c3ccccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4547135
- Molecule type: Unknown
- Molecular weight: 370.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.9
- LogP: 2.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human K562 cells at 5 uM after 24 hrs by annexin V-FITC/propidium iodide staining by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1760997
- Molecule type: Small molecule
- Molecular weight: 524.61
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.96
- LogP: 2.54
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.57

## 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: Cc1cc(C)c(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1760998
- Molecule type: Small molecule
- Molecular weight: 498.69
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.96
- LogP: 2.45
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U-251MG cells overexpressing DHX33 assessed as inhibition of cell growth measured after 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(-n2c(C)cc(/C=C(\C#N)c3nc4ccc(F)cc4[nH]3)c2C)c(C#N)c1C
- Properties:
- ChEMBL ID: CHEMBL5439105
- Molecular weight: 399.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 94.33
- LogP: 5.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: COc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)[nH]c2cn1
- Properties:
- ChEMBL ID: CHEMBL5400529
- Molecular weight: 428.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.31
- LogP: 4.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
- Target name: Aldo-keto reductase family 1 member B1
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1ccccc1Cc1nc2c(F)c(F)cc(F)c2s1
- Properties:
- ChEMBL ID: CHEMBL297861
- Molecule type: Small molecule
- Molecular weight: 337.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1cccc(Cc2nc3c(F)c(F)cc(F)c3s2)c1
- Properties:
- ChEMBL ID: CHEMBL44717
- Molecule type: Small molecule
- Molecular weight: 337.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.19
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL3608512
- Molecule type: Small molecule
- Molecular weight: 285.78
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL3608514
- Molecule type: Small molecule
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.04
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]muscimol from GABAA receptor in SPRD rat brain synaptic membranes by scintillation counting method
- Assay organism: Rattus norvegicus
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(N)ncc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3322876
- Molecule type: Small molecule
- Molecular weight: 166.18
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.21
- LogP: 0.92
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9332.54; units nM; pChEMBL 5.03
- type Ki; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Nc1ccc(CC(=O)O)cn1
- Properties:
- ChEMBL ID: CHEMBL3322865
- Molecule type: Small molecule
- Molecular weight: 152.15
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.21
- LogP: 0.29
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli 44113-5 after 24 hrs by microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL485818
- Preferred name: BAICALIN
- Molecule type: Small molecule
- Molecular weight: 446.36
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 187.12
- LogP: 0.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- 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: COc1ccc2cc3[n+](cc2c1OCCCCOC(=O)[C@H]1O[C@@H](Oc2cc4oc(-c5ccccc5)cc(=O)c4c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)CCc1cc2c(cc1-3)OCO2
- Properties:
- ChEMBL ID: CHEMBL4741541
- Molecule type: Unknown
- Molecular weight: 822.8
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 216.92
- LogP: 3.86
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.3
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Topoisomerase IV
- Target type: PROTEIN COMPLEX
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4862951
- Molecule type: Unknown
- Molecular weight: 491.38
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.28
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1238; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc(C)cc4)CC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5590170
- Molecular weight: 408.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.28
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 72 hrs by trypan blue exclusion method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NC1=NC2(CCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1
- Properties:
- ChEMBL ID: CHEMBL1800938
- Molecule type: Small molecule
- Molecular weight: 371.84
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.46
- LogP: 2.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58.8; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: Cl.NC1=NC2(CCCCC2)N(OCCCOc2ccc([N+](=O)[O-])cc2)C(N)=N1
- Properties:
- ChEMBL ID: CHEMBL1801197
- Molecule type: Small molecule
- Molecular weight: 412.88
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 141.6
- LogP: 2.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human bradykinin B1 receptor assessed as inhibition of Des-arg kallidin-induced increase of cytosolic calcium in CHO cells by FLIPR
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL232943
- Preferred name: MK0686
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 486.85
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.52; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL218605
- Molecule type: Small molecule
- Molecular weight: 494.42
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.12
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against multidrug resistant Plasmodium falciparum K1
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C#CCCCC(C(=O)NCCOC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CCC([C@H]1C)[C@@]24OO3)c1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL5289398
- Molecular weight: 697.23
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 131.51
- LogP: 5.97
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.78; units nM; pChEMBL 9.11

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCNc3ccnc4cc(Cl)ccc34)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
- Properties:
- ChEMBL ID: CHEMBL5282914
- Molecular weight: 588.1
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 117.24
- LogP: 4.95
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.11