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: Antiviral activity against influenza A virus (A/Sydney/5/97) infected in MDCK cells after 2 to 3 days by crystal violet staining based plaque reduction assay
- Assay organism: Influenza A virus (A/Sydney/5/1997(H3N2))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL36327
- Preferred name: EPICATECHIN GALLATE
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22200; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL297453
- Preferred name: EPIGALOCATECHIN GALLATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 458.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 197.37
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549/TR cells assessed as cell growth inhibition preincubated for 24 hrs followed by compound washout measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549/TR
- Target name: A549/TR
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1C)-c1oc(CNc3ccc(CN4CCOCC4)cc3)c(C)c1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4171658
- Molecule type: Small molecule
- Molecular weight: 444.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.78
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 to 72 hrs by WAT-1 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: Cn1ccc2c(-c3cc(O)cc(Nc4cccnc4)c3)cccc21
- Properties:
- ChEMBL ID: CHEMBL1649622
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.08
- LogP: 4.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Oc1cc(Nc2cccnc2)cc(-c2cccc3[nH]ncc23)c1
- Properties:
- ChEMBL ID: CHEMBL1649619
- Molecule type: Small molecule
- Molecular weight: 302.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.83
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of electric eel AChE at 20 uM using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method relative to control
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CC1Oc2ccc(Br)cc2C2CC(c3ccc(F)cc3)=NN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4173358
- Molecule type: Small molecule
- Molecular weight: 389.22
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.9
- LogP: 4.05
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H]1Oc2c(Br)cc(Cl)cc2C2CC(C)=NN2C1=O
- Properties:
- ChEMBL ID: CHEMBL4165579
- Molecule type: Small molecule
- Molecular weight: 357.64
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.9
- LogP: 3.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibitory activity against human tumor cell line MCF7, a strain resistant to mitoxantrone of breast carcinoma using sulforhodamine B assay.
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2cc(NC(=O)C(C)(C)C)cc3cc4c(c(c23)C1=O)CCCC4
- Properties:
- ChEMBL ID: CHEMBL105277
- Molecule type: Small molecule
- Molecular weight: 421.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.76

## 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: CN(C)CCN1C(=O)c2cccc3c2c(cc2cccc(O)c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL105443
- Molecule type: Small molecule
- Molecular weight: 334.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.85
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Phototoxicity against mouse L1210 cells assessed as cell viability preincubated for 1 hr followed by 1.05 J/cm2 UV-A irradiation measured after 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCNC(=S)Nc1ccc2cc3ccc(NC(=S)NCC)cc3nc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3800593
- Molecule type: Small molecule
- Molecular weight: 420.01
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 61.01
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CCCCCNC(=S)Nc1ccc2cc3ccc(NC(=S)NCCCCC)cc3nc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3798203
- Molecule type: Small molecule
- Molecular weight: 504.17
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 61.01
- LogP: 6.76
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase ICK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL450786
- Preferred name: PHA-665752
- Molecule type: Small molecule
- Molecular weight: 641.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.58
- LogP: 6.11
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(Cc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCCC3
- Properties:
- ChEMBL ID: CHEMBL3329345
- Molecule type: Small molecule
- Molecular weight: 395.51
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.56
- LogP: 4.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1sc2nc(CC(=O)NNC(=S)Nc3ccccc3)[nH]c(=O)c2c1C
- Properties:
- ChEMBL ID: CHEMBL3331541
- Molecule type: Small molecule
- Molecular weight: 445.53
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.21
- LogP: 2.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against amastigote stage of Leishmania donovani MHOM/ET/67/HU3 infected in mouse RAW264.7 cells assessed as inhibition of parasite growth after 48 hrs by SYBR green I incorporation assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccccc4)on3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3589330
- Molecule type: Small molecule
- Molecular weight: 455.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 142.72
- LogP: 1.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cc(-c4ccccc4)on3)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL3589337
- Molecule type: Small molecule
- Molecular weight: 438.4
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 165.18
- LogP: 2.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: MES-SA/Dx5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## 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: Oc1ccccc1/C=N/NC(=S)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL463836
- Molecule type: Small molecule
- Molecular weight: 271.35
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 56.65
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV isolate 584 054 by replication assay
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
- Properties:
- ChEMBL ID: CHEMBL337301
- Molecule type: Small molecule
- Molecular weight: 406.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.6
- LogP: 2.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5533; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cc(C)no2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL549336
- Molecule type: Small molecule
- Molecular weight: 447.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.95
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Enterobactin synthase component E
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: O=C(NOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)c1cccc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL1161845
- Molecule type: Small molecule
- Molecular weight: 483.33
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 218.61
- LogP: -0.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.5; units nM; pChEMBL 8.35
- type Ki; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: O=C(NOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1161847
- Molecule type: Small molecule
- Molecular weight: 451.33
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 178.15
- LogP: -0.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1Cn2c(nc3ccncc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL549502
- Molecule type: Small molecule
- Molecular weight: 546.35
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.33
- LogP: 3.78
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL556494
- Molecule type: Small molecule
- Molecular weight: 488.39
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.24
- LogP: 3.71
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation at 2 uM measured after 24 hrs by ANS dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(C)C)C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4786388
- Molecule type: Unknown
- Molecular weight: 466.55
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 150.62
- LogP: 0.96
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- 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@H](C)[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4776473
- Molecule type: Unknown
- Molecular weight: 452.6
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 141.83
- LogP: 1.25
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged full length recombinant human HDAC8 expressed in baculovirus expression system assessed as release of 7-amino-4-methylcoumarin by fluorogenic assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccc(S(=O)(=O)c2ccc3cccc(F)c3n2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL3925939
- Molecule type: Small molecule
- Molecular weight: 372.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.36
- LogP: 2.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccc(S(=O)(=O)c2ccc3ccccc3n2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL3973951
- Molecule type: Small molecule
- Molecular weight: 354.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.36
- LogP: 2.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.89