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: Tested for inhibition of cytopathic effect of HIV-1RF in CEM-SS cells
- Assay organism: Homo sapiens
- Assay cell type: CEM-SS
- Target name: CEM-SS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCCC(c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138360
- Molecule type: Unknown
- Molecular weight: 1028.12
- Heavy atoms: 71
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 247.86
- LogP: 11.54
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11600; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCCC(c5cc(Cl)c(O)c(C(=O)NCC(=O)O)c5)c5cc(Cl)c(O)c(C(=O)NCC(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3137855
- Molecule type: Small molecule
- Molecular weight: 883.99
- Heavy atoms: 61
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 173.26
- LogP: 11.07
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human BT-549 cells in the presence of osimertinib at 1 uM by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: BT-549
- Target name: BT-549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## 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: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Alpha-1 adrenergic receptor in rat cortex using [3H]prazosin
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(CCN2C(=O)OCc3cc(CCCCN4CCOCC4)ccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL312982
- Molecule type: Small molecule
- Molecular weight: 523.65
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.32
- LogP: 4.53
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL314814
- Molecule type: Small molecule
- Molecular weight: 602.78
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 58.02
- LogP: 5.17
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR at 100 uM by ELISA
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1O[C@H]2O[C@H]3OC(=O)/C(=C\CC4(OC(C)=O)CCCC(C)(C)C4)[C@H]3[C@H]2[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL1077759
- Preferred name: GRACILIN J
- Molecule type: Small molecule
- Molecular weight: 480.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 123.66
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.33

## 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: CCCC(=O)OC[C@H]1CCC([C@@]2(C)CCCC(C)(C)C2)=C2C[C@H]3C(=O)O[C@H]3[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1078000
- Molecule type: Small molecule
- Molecular weight: 388.55
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.2
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: cAMP-dependent protein kinase (PKA)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL306884
- Molecule type: Small molecule
- Molecular weight: 576.56
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 193.93
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CNCc1cccc(-c2ncnc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL375509
- Molecule type: Small molecule
- Molecular weight: 239.28
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 1.74
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PI3K p110beta/p85alpha using PIP2 as substrate incubated for 40 mins in presence of ATP measured after 40 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: PI3K p110 beta/p85 alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2396661
- Preferred name: ALPELISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.21
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1837.3; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4800252
- Preferred name: RISOVALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 598.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 134.5
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-proliferative activity against estrogen-responsive human breast cancer cell line MCF-7 in the presence of ER at a 10e-4 uM concentration of estradiol
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNc1ccc(-c2cc(=O)c3c(N)cccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL424623
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.26
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.7; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(-c2cc(=O)c3c(N)cccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL116464
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.33
- LogP: 3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RET in human TT cells assessed as reduction in RET phosphorylation at Y905 residue at > 0.3 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: TT
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## 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: CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL4793380
- Molecule type: Unknown
- Molecular weight: 423.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 126.23
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DLD1 cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CO)cn1
- Properties:
- ChEMBL ID: CHEMBL507295
- Molecule type: Small molecule
- Molecular weight: 671.62
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 243.09
- LogP: 0.26
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## 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 9.9; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cnccc1CO
- Properties:
- ChEMBL ID: CHEMBL502679
- Molecule type: Small molecule
- Molecular weight: 671.62
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 243.09
- LogP: 0.26
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigote infected primary peritoneal mouse macrophages assessed as reduction in amastigote population measured after 96 hrs
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2nc(NC(=O)c3ccc(C(F)(F)F)nc3)n(CC(F)(F)F)c2c1
- Properties:
- ChEMBL ID: CHEMBL5421330
- Molecular weight: 413.28
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.6
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1C(=O)Nc1nc2ccc(C#N)cc2n1CC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5429628
- Molecular weight: 416.29
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 88.53
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3128180
- Molecule type: Small molecule
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.14
- LogP: 3.91
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41800; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3128194
- Molecule type: Small molecule
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 100.27
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human Caov3 cells after 96 hrs by celltiter-glo assay
- Assay organism: Homo sapiens
- Assay cell type: Caov-3
- Target name: Caov-3 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL570812
- Molecule type: Small molecule
- Molecular weight: 355.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.59
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92000; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3F)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4536045
- Molecule type: Unknown
- Molecular weight: 369.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 8505C cells assessed as cell growth inhibition measured after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: 8505C
- Target name: 8505C
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)/C=C/c2cccc(O)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL598465
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.71
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COCOc1cc(/C=C/C(=O)/C=C/c2cc(OCOC)cc(OCOC)c2)cc(OCOC)c1
- Properties:
- ChEMBL ID: CHEMBL598509
- Molecule type: Small molecule
- Molecular weight: 474.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 90.91
- LogP: 3.91
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1C(c2ccc(-c3cccc(C(C)=O)c3)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL52334
- Molecule type: Small molecule
- Molecular weight: 377.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.61
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.4; units nM; pChEMBL 7.91

## Query Molecule B
- Canonical SMILES: COC(=O)C1C(c2ccc(-c3cccc(N)c3)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL50674
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.56
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 50 uM NAD+ by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacylase sirtuin-5, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4875043
- Molecule type: Unknown
- Molecular weight: 460.56
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 137.5
- LogP: 2.01
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17790; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4869330
- Molecule type: Unknown
- Molecular weight: 470.56
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 152.26
- LogP: 2.18
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.12