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: Displacement of [3H]PGE2 from human EP3 receptor after 60 mins repeated washing by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1cccc2ncn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL565992
- Molecule type: Small molecule
- Molecular weight: 565.29
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.29
- LogP: 5.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL565591
- Molecule type: Small molecule
- Molecular weight: 592.33
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.17
- LogP: 7.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd(app)
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to PARP14 (unknown origin) assessed as apparent dissociation constant
- Assay organism: Homo sapiens
- Target name: Protein mono-ADP-ribosyltransferase PARP14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5095220
- Preferred name: SARUPARIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 406.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.22
- LogP: 1.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## 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 Kd(app); comment Active

## Query Molecule B
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant CD73 assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: 5'-nucleotidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5630200
- Molecular weight: 535.32
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 218.61
- LogP: 0.42
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.21; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CN(Cc1ccccc1F)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5624492
- Molecular weight: 583.79
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 209.82
- LogP: 1.1
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HCT116 cells after 48 hrs by MTT assay
- 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: Cc1ccc2nc(-c3nc4cc(F)ccc4s3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4086335
- Molecule type: Small molecule
- Molecular weight: 283.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.29
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43730; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(-c3nc4ccccc4[nH]3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4066442
- Molecule type: Small molecule
- Molecular weight: 275.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.8
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA1537 at 0.03 to 2.25 ug/plate incubated for 48 hrs in absence of liver S9 fraction by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1csc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4747761
- Molecule type: Unknown
- Molecular weight: 436.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 5.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## 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: O=C(CCN1CCN(c2ccc(F)cc2)CC1)c1csc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4764725
- Molecule type: Unknown
- Molecular weight: 386.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR upto 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)CN2CCC(c3ccc(F)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL216451
- Molecule type: Small molecule
- Molecular weight: 326.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.92

## 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(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL219912
- Molecule type: Small molecule
- Molecular weight: 338.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 3.82
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adenosine receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCOC(Cn2cncn2)C1)Nc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4168653
- Molecule type: Small molecule
- Molecular weight: 302.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.17
- LogP: 0.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5128.61; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL273807
- Molecule type: Small molecule
- Molecular weight: 486.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 134.8
- LogP: 3.26
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 11beta-HSD1
- Assay organism: Homo sapiens
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL3609877
- Molecule type: Small molecule
- Molecular weight: 471.98
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 118.36
- LogP: 2.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: CC(C)(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL3609872
- Molecule type: Small molecule
- Molecular weight: 453.99
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 118.36
- LogP: 2.19
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1ccc(CCS(=O)(=O)CC2CCC2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL543011
- Molecule type: Small molecule
- Molecular weight: 405.99
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 2.6
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 11.48; units nM; pChEMBL 7.94

## Query Molecule B
- Canonical SMILES: CC(=O)NCCNCC(O)COc1ccc(CCOCC2CCC2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL543484
- Molecule type: Small molecule
- Molecular weight: 400.95
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.82
- LogP: 1.93
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: TALL-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cc(F)cc(F)c2)N=C(c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3410170
- Molecule type: Small molecule
- Molecular weight: 572.53
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 104.86
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL191384
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.52
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat H9c2 cells assessed as reduction in cell viability at 10 to 80 uM incubated for 24 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL521
- Preferred name: IBUPROFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 206.28
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.82

## 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)Cc1ccc(C(C)C(=O)Oc2ccc(C(N)=S)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4210577
- Molecule type: Small molecule
- Molecular weight: 341.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.32
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The inhibition of a microsomal preparation of 11β-HSD1 in the presence of 50% human plasma by compounds of the invention was measured.
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3660137
- Molecule type: Small molecule
- Molecular weight: 470.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.96
- LogP: 5.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28; comment 228077

## Query Molecule B
- Canonical SMILES: COc1nc2ccc(-c3ccc([C@H](C)N4CC[C@](CC(C)(C)O)(c5ccccc5)OC4=O)cc3)cn2n1
- Properties:
- ChEMBL ID: CHEMBL3660138
- Molecule type: Small molecule
- Molecular weight: 500.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.19
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1cccc(O)c1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL4541863
- Molecule type: Unknown
- Molecular weight: 474.52
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 110.87
- LogP: 5.11
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8630; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: O=C(NCCc1ccc(F)cc1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL4516103
- Molecule type: Unknown
- Molecular weight: 476.51
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.64
- LogP: 5.54
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA(BE)/67/ITMAP263 infected in mouse peritoneal macrophage assessed as reduction in parasite burden incubated for 5 days by Giemsa staining based microscopic analysis
- Assay organism: Leishmania infantum
- Assay cell type: Peritoneal macrophage
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-n2ncc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2C)n1
- Properties:
- ChEMBL ID: CHEMBL4847520
- Molecule type: Unknown
- Molecular weight: 348.17
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.27
- LogP: 1.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## 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 EC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccccn2)csc1C(=O)Nc1ccc2c(c1)B(O)OC2
- Properties:
- ChEMBL ID: CHEMBL4874617
- Molecule type: Unknown
- Molecular weight: 350.21
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.45
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required to inhibit human immunodeficiency virus 1 protease in MT-4 cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCC1(Cc2cccc3ccccc23)CC(=O)C(Sc2ccccc2CC)=C(O)O1
- Properties:
- ChEMBL ID: CHEMBL190556
- Molecule type: Small molecule
- Molecular weight: 432.59
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.53
- LogP: 6.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL372040
- Molecule type: Small molecule
- Molecular weight: 438.63
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.53
- LogP: 7.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Triticum aestivum
- Target type: ORGANISM
- Target organism: Triticum aestivum

## Reference Molecule A
- Canonical SMILES: CC(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL508917
- Preferred name: PHENYL ETHANOL
- Molecule type: Small molecule
- Molecular weight: 122.17
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 1.74
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## 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 GI; comment Active
- type GI; comment Active

## Query Molecule B
- Canonical SMILES: COC(=O)C(C)N1C(=O)C(C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
- Properties:
- ChEMBL ID: CHEMBL575229
- Molecule type: Small molecule
- Molecular weight: 416.41
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 2.24
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0