jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC(NCc1cnccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2435925
- Molecule type: Small molecule
- Molecular weight: 435.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.71
- LogP: 6.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: O=C(c1ccco1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2435933
- Molecule type: Small molecule
- Molecular weight: 572.46
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 6.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells by CellTiter-96 non-radioactive assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=S)NNC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL3331539
- Molecule type: Small molecule
- Molecular weight: 365.48
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.91
- LogP: 0.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1sc2nc(Cc3nnc(S)n3-c3ccccc3)[nH]c(=O)c2c1C
- Properties:
- ChEMBL ID: CHEMBL3329342
- Molecule type: Small molecule
- Molecular weight: 427.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.76
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against CQ-resistant Plasmodium falciparum W2 assessed as parasite growth inhibition by LDH assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C1c2nnn(Cc3cccc(Cl)c3)c2C(=O)c2nnn(Cc3cccc(Cl)c3)c21
- Properties:
- ChEMBL ID: CHEMBL5556868
- Molecular weight: 439.26
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 95.56
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7611; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: O=C1c2nnn(Cc3cccc(F)c3)c2C(=O)c2nnn(Cc3cccc(F)c3)c21
- Properties:
- ChEMBL ID: CHEMBL5560832
- Molecular weight: 406.35
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 95.56
- LogP: 2.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nncc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL514451
- Molecule type: Small molecule
- Molecular weight: 527.43
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 5.91
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL456838
- Molecule type: Small molecule
- Molecular weight: 544.42
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.23
- LogP: 5.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs in presence of 100 uM octreotide followed by compound wash out and subsequently incubated for 70 hrs by Cell Titer Glo assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H524
- Target name: NCI-H524
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSC[C@H](NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](N)Cc4ccccc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)C(N)=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4575530
- Molecule type: Unknown
- Molecular weight: 1988.36
- Heavy atoms: 138
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 32
- TPSA: 572.83
- LogP: 5.14
- Rotatable bonds: 33
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CCCCCN3C(=O)CC(SCCCN[C@H](Cc4ccccc4)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc5ccccc5)NC4=O)C3=O)C1=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
- Properties:
- ChEMBL ID: CHEMBL4563111
- Molecule type: Unknown
- Molecular weight: 2553.52
- Heavy atoms: 177
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 35
- TPSA: 694.96
- LogP: 3.41
- Rotatable bonds: 54
- Ring count: 12
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: ST-KM-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL317514
- Molecule type: Small molecule
- Molecular weight: 268.22
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: -2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## 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 86; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL318896
- Molecule type: Small molecule
- Molecular weight: 267.24
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.56
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of reverse transcriptase E138K mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4789602
- Molecule type: Unknown
- Molecular weight: 437.89
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.62
- LogP: 5.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 205.5; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4791187
- Molecule type: Unknown
- Molecular weight: 421.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.62
- LogP: 4.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Norepinephrine uptake from rat diencephalon-midbrain
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)C1=CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL103623
- Molecule type: Small molecule
- Molecular weight: 333.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58200; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: CN(C)CCCN1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL11
- Preferred name: IMIPRAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 280.42
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DNA synthesis in CCRF-CEM cells assessed as inhibition of [3H]Thymidine incorporation upto 100 nM
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2[nH]cc(CN3C[C@H](O)C[C@H]3CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL385263
- Molecule type: Small molecule
- Molecular weight: 279.3
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.52
- LogP: -0.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- 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: O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL218291
- Preferred name: FORODESINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.26
- Heavy atoms: 19
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 134.26
- LogP: -2.02
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 cells
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN1C[C@H]2C(c3ccccc3)=CC[C@@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
- Properties:
- ChEMBL ID: CHEMBL260519
- Molecule type: Small molecule
- Molecular weight: 429.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.7
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.57

## 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 Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: C=CCN1C[C@@H]2[C@H](c3ccccc3)CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1
- Properties:
- ChEMBL ID: CHEMBL258791
- Molecule type: Small molecule
- Molecular weight: 431.62
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Activity remaining
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4795354
- Molecule type: Unknown
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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 remaining; relation =; value 98.58; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5465169
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc3c(=O)[nH]c4ncccc4n3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL475791
- Molecule type: Small molecule
- Molecular weight: 309.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.28
- LogP: 0.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 114; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2nc[nH]c2n(C)c1=O.O
- Properties:
- ChEMBL ID: CHEMBL1355736
- Preferred name: THEOPHYLLINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 198.18
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 104.18
- LogP: -1.86
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vacuolar protein sorting-associated protein 35
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
- Properties:
- ChEMBL ID: CHEMBL4072637
- Molecule type: Small molecule
- Molecular weight: 363.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.91
- LogP: 0.84
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CK1epsilon using GST-p53 (1 to 64 residues) as substrate by SDS-PAGE based autoradiography
- Assay organism: Homo sapiens
- Target name: Casein kinase I isoform epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL3763630
- Molecule type: Small molecule
- Molecular weight: 499.83
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109
- LogP: 5.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32.6; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL3337854
- Molecule type: Small molecule
- Molecular weight: 515.4
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109
- LogP: 5.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against amastigote stage of Trypanosoma cruzi
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CCCCSC1NN=C(/C=C/C=C/c2ccc3c(c2)OCO3)N1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5269921
- Molecular weight: 413.59
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 46.09
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3610; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: S=c1[nH]nc(/C=C/C=C/c2ccc3c(c2)OCO3)n1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5281431
- Molecular weight: 355.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.07
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.05