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: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell proliferation measured after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(CC(C)c2sc(N)nc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5574229
- Molecular weight: 304.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.21
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14020; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: Nc1nc(C(=O)O)c(CCc2cccc3ccccc23)s1
- Properties:
- ChEMBL ID: CHEMBL5566554
- Molecular weight: 298.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.21
- LogP: 3.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(OCCNc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cn1
- Properties:
- ChEMBL ID: CHEMBL3928420
- Molecule type: Small molecule
- Molecular weight: 377.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.54
- LogP: 3.49
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3912923
- Molecule type: Small molecule
- Molecular weight: 349.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.54
- LogP: 2.92
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity (Ki) at calf intestinal Adenosine deaminase
- Target name: Adenosine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCCC[C@H](CF)n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL336534
- Molecule type: Small molecule
- Molecular weight: 265.34
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 2.89
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCCCCC[C@H](CO)n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL335918
- Molecule type: Small molecule
- Molecular weight: 263.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 1.91
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at sphingosine-1-phosphate receptor in human SH-SY5Y cells assessed as increase in cAMP level at EC10 by direct immunoassay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL314854
- Preferred name: FINGOLIMOD
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.48
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.2
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.52

## 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: CCCCCCCCn1nnnc1CCC(N)(CO)CO.Cl
- Properties:
- ChEMBL ID: CHEMBL3980932
- Molecule type: Small molecule
- Molecular weight: 335.88
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: 1.07
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
- Properties:
- ChEMBL ID: CHEMBL96148
- Molecule type: Small molecule
- Molecular weight: 487.38
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 169.18
- LogP: -0.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL917
- Preferred name: FLOXURIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 246.19
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.68
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus H5N1 neuraminidase
- Assay organism: H5N1 subtype
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(NC(=O)COc2ccc(C=O)cc2OC)sc(C(=O)OC)c1C
- Properties:
- ChEMBL ID: CHEMBL4857292
- Molecule type: Unknown
- Molecular weight: 435.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.23
- LogP: 2.86
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4390; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(NC(=O)COc2cccc3ncccc23)sc(C(=O)OC)c1C
- Properties:
- ChEMBL ID: CHEMBL4851685
- Molecule type: Unknown
- Molecular weight: 428.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.82
- LogP: 3.59
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in C57BL/6 mouse assessed as increase in latency time to tail flick at 1 to 10 mg/kg, ip measured at 30 min interval by warm water tail withdrawal assay
- Assay organism: Mus musculus
- Assay tissue: Tail
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3634247
- Molecule type: Small molecule
- Molecular weight: 471.6
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.5

## 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(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL3823958
- Molecule type: Small molecule
- Molecular weight: 533.67
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 5.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## 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 IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1972860
- Preferred name: ELESCLOMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 400.53
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.68
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against frsA gene deficient Escherichia coli assessed as reduction in bacterial growth at 0.1 to 100 uM incubated for 16 hrs
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)[C@@H](CO)NC(=O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4455692
- Molecule type: Unknown
- Molecular weight: 567.34
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 234.5
- LogP: -1.08
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## 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: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4462451
- Molecule type: Unknown
- Molecular weight: 679.56
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 266.31
- LogP: 0.55
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells at 5 ug/mL after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(O)=C(c2ccc(O)cc2)[C@@H]2CCCN12
- Properties:
- ChEMBL ID: CHEMBL479677
- Molecule type: Small molecule
- Molecular weight: 231.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 1.67
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

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

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

## Query Molecule B
- Canonical SMILES: O=C1[C@H](Cc2ccccc2)NC(=O)[C@]2(O)CCCN12
- Properties:
- ChEMBL ID: CHEMBL479678
- Molecule type: Small molecule
- Molecular weight: 260.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 0.04
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Leishmania mexicana CRK3/CYC6
- Assay organism: Leishmania mexicana
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2430758
- Molecule type: Small molecule
- Molecular weight: 303.79
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 4.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: COc1cccc(NC(=O)NC2=CC(=O)CC(C)(C)C2)c1
- Properties:
- ChEMBL ID: CHEMBL2430760
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 3.09
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: P2X purinoceptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C(=O)N1c2ccccc2Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2180174
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.78
- LogP: 5.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.78

## 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: Cc1ccc(COC(=O)N2c3ccccc3Oc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2180138
- Molecule type: Small molecule
- Molecular weight: 331.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 5.58
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against EGF-stimulated human KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C
- Properties:
- ChEMBL ID: CHEMBL402011
- Molecule type: Small molecule
- Molecular weight: 467.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.06
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL257411
- Molecule type: Small molecule
- Molecular weight: 515.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.29
- LogP: 3.85
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against HIV-1 integrase enzyme strand transfer process
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](CSCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2370429
- Molecule type: Unknown
- Molecular weight: 1790.14
- Heavy atoms: 130
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 19
- TPSA: 601.78
- LogP: 2.15
- Rotatable bonds: 51
- Ring count: 12
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 87000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2370434
- Molecule type: Protein
- Molecular weight: 1808.18
- Heavy atoms: 130
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 20
- TPSA: 601.78
- LogP: 2.41
- Rotatable bonds: 51
- Ring count: 12
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 after 72 hr by LDJH assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cc1ccc(Cc2cn(Cc3ccccc3)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2234254
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(=O)Nc1cc(Cc2ccc(CC)cc2)cc(NC(=O)Cc2ccc(Cc3cn(Cc4ccccc4)cn3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2234210
- Molecule type: Small molecule
- Molecular weight: 614.75
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.32
- LogP: 6.36
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.19