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 ParC in reconstituted Escherichia coli ParC/ParE assessed as ParE ATPase activity after 24 hrs by ammonium molybdate/malachite green method
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1
- Properties:
- ChEMBL ID: CHEMBL1824031
- Molecule type: Small molecule
- Molecular weight: 516.4
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.03
- LogP: 2.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1
- Properties:
- ChEMBL ID: CHEMBL1824042
- Molecule type: Small molecule
- Molecular weight: 471.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.03
- LogP: 2.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of RAR/RXR heterodimer in mouse F9 cells assessed as increase in CYP26A1 mRNA level at 10 uM by quantitative RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: F9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C(O)C2
- Properties:
- ChEMBL ID: CHEMBL3314593
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## 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: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2
- Properties:
- ChEMBL ID: CHEMBL3314592
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: D-amino-acid oxidase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1cccc2[nH]c(=O)c(O)cc12
- Properties:
- ChEMBL ID: CHEMBL464841
- Molecule type: Small molecule
- Molecular weight: 189.21
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 1.8
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.72

## 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 3665; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CC(c1ccccc1)c1cc(O)c(=O)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL2338787
- Molecule type: Small molecule
- Molecular weight: 216.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.98
- LogP: 1.63
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Monocyte
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL8260
- Preferred name: BAICALEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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: Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
- Properties:
- ChEMBL ID: CHEMBL206452
- Preferred name: CATECHIN
- Molecule type: Small molecule
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)CCSc1nc2ccccc2c2c1CCc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL64079
- Molecule type: Small molecule
- Molecular weight: 334.49
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 16.13
- LogP: 4.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 930; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)ccc1c(N3CCNCC3)nc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL61007
- Molecule type: Small molecule
- Molecular weight: 313.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 3.95
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK5 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL428690
- Preferred name: ALVOCIDIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 401.85
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.14
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN(CC#C[C@H](O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)CC=C.CI
- Properties:
- ChEMBL ID: CHEMBL2326814
- Molecule type: Small molecule
- Molecular weight: 759.9
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 9.67
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2([C@H](O)C#CCN3CCSCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cl
- Properties:
- ChEMBL ID: CHEMBL2326826
- Molecule type: Small molecule
- Molecular weight: 660.45
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.77
- LogP: 8.41
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Purine nucleoside phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(CCCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL236711
- Molecule type: Small molecule
- Molecular weight: 350.26
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 145.09
- LogP: 1.71
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(N)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL8040
- Preferred name: 8-AMINOGUANINE
- Molecule type: Small molecule
- Molecular weight: 166.14
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 126.47
- LogP: -1.19
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase K103N mutant
- 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: CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL435128
- Preferred name: CAPRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 451.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.03
- LogP: 5.5
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant His-tagged human FLT3 (564 to 958 residues) expressed in baculovirus expression system by LanthaScreen assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5196221
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 5.52
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43.8; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tissue
- Assay organism: Homo sapiens
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL306645
- Molecule type: Small molecule
- Molecular weight: 586.69
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 98.49
- LogP: 4.44
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.3

## 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 Ki; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
- Properties:
- ChEMBL ID: CHEMBL341339
- Molecule type: Small molecule
- Molecular weight: 459.61
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.91
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL218600
- Molecule type: Small molecule
- Molecular weight: 1132.29
- Heavy atoms: 82
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 370.47
- LogP: 1.74
- Rotatable bonds: 28
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 131.83; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL386212
- Molecule type: Small molecule
- Molecular weight: 1032.17
- Heavy atoms: 75
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 358.16
- LogP: 0.17
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Zebrafish embryos assessed as normal and vital phenotype at 0.1 to 1 uM incubated for 5 days by Teratogenic test
- Assay organism: Danio rerio
- Assay tissue: Embryo
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL102659
- Molecule type: Small molecule
- Molecular weight: 295.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## 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: c1ccc(CC2CCN(CCCOc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5403125
- Molecular weight: 309.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell growth inhibition after 48 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: CC1CCCC(C)N1C(=O)COc1ccc2c(=O)c3ccc(OCC(=O)N4C(C)CCCC4C)cc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL3828698
- Molecule type: Small molecule
- Molecular weight: 534.65
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.29
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17250; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: Cc1c(OCC(=O)N2C(C)CCCC2C)ccc2c(=O)c3ccc(OCC(=O)N4C(C)CCCC4C)cc3oc12
- Properties:
- ChEMBL ID: CHEMBL3827639
- Molecule type: Small molecule
- Molecular weight: 548.68
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.29
- LogP: 5.59
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV protease of HIV V-18C mutant strain
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL52670
- Molecule type: Small molecule
- Molecular weight: 653.75
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.2
- LogP: 3.48
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.48; units nM; pChEMBL 8.83

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
- Properties:
- ChEMBL ID: CHEMBL5483011
- Preferred name: INDINAVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 631.82
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 149.53
- LogP: 2.04
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.36