jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunomodulatory activity in human NK92 cells assessed as induction of IFNgamma after 12 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: NK92
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C(=O)C(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2012886
- Molecule type: Small molecule
- Molecular weight: 658.87
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 147.43
- LogP: 5.71
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.13

## 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: CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@H]2[C@]1(OC(C)=O)[C@@]2(C)CO
- Properties:
- ChEMBL ID: CHEMBL2013009
- Molecule type: Small molecule
- Molecular weight: 644.89
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 6.39
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL1689037
- Molecule type: Small molecule
- Molecular weight: 198.22
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
- Properties:
- ChEMBL ID: CHEMBL2088733
- Molecule type: Small molecule
- Molecular weight: 551.58
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 131.28
- LogP: 5.43
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to electric eel AChE assessed as inhibition constant by Lineweaver-Burk plot analysis
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccccc3Cl)cc1)CC2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5435446
- Molecular weight: 591.93
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.65
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5411326
- Molecular weight: 557.49
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.65
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HL60 cells assessed as accumulation at G2/M phase at 15 uM incubated for 72 hrs by flow cytometry (Rvb = 12.68 +/- 3.21%)
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171692
- Molecule type: Small molecule
- Molecular weight: 440.38
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.21

## 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: CCCNC(=N)Nc1ccc2cc3ccc(NC(=N)NCCC)cc3nc2c1.Cl.Cl.O
- Properties:
- ChEMBL ID: CHEMBL2171693
- Molecule type: Small molecule
- Molecular weight: 468.43
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 140.21
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE in human SHSY5Y cells expressing swedish-mutant APP assessed as inhibition of intracellular amyloid beta-40
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL399656
- Molecule type: Small molecule
- Molecular weight: 568.74
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.59
- LogP: 2.76
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.25

## 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 3633; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL253641
- Molecule type: Small molecule
- Molecular weight: 636.71
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 110.77
- LogP: 4.7
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human THP1 cells assessed as reduction in cell viability at 100 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4080373
- Molecule type: Small molecule
- Molecular weight: 580.62
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.87
- LogP: 6.04
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.16

## 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(Nc1ccc(-c2ccc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cc2)cc1)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4060985
- Molecule type: Small molecule
- Molecular weight: 567.58
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 155.71
- LogP: 6.17
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SMMC-7721 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc4c5c(cccc35)C(=O)N(CCc3ccc5c(c3)OCO5)C4=O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4786306
- Molecule type: Unknown
- Molecular weight: 628.66
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 139.6
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16600; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(CCc2ccc(O)c(O)c2)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4741414
- Molecule type: Unknown
- Molecular weight: 562.58
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 153.76
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PatchExpress (PX) Assay: 293 cells stably transfected with human Navl .7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, CA). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to -10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes. Peak sodium current was measured at the end of the compound addition period to determine percent inhibition.
- Assay cell type: 293
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncccn1)C2
- Properties:
- ChEMBL ID: CHEMBL3683232
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.01
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6110; units nM; pChEMBL 5.21; comment 305292

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)Nc2ccncn2)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL3683225
- Molecule type: Small molecule
- Molecular weight: 615.68
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.73
- LogP: 5.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as cell survival at 20 uM incubated for 4 hrs by CCK-8 method
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL190474
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## 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: COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL596041
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL2018302
- Preferred name: TUBASTATIN A
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## 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: O=C(O)c1ccc(OCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
- Properties:
- ChEMBL ID: CHEMBL3962918
- Molecule type: Small molecule
- Molecular weight: 539.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.03
- LogP: 5.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](NCCO)CC1
- Properties:
- ChEMBL ID: CHEMBL4646795
- Molecule type: Unknown
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 44.29
- LogP: 2.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.72

## 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 EC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: C/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CNC1
- Properties:
- ChEMBL ID: CHEMBL4647263
- Molecule type: Unknown
- Molecular weight: 228.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 24.06
- LogP: 2.04
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of collagen prolyl 4-hydroxylase (unknown origin) using 2-ketoglutarate as co-factor assessed as formation of [14C]succinate by ion-exchnage chromatographic method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL451545
- Molecule type: Small molecule
- Molecular weight: 161.11
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.7
- LogP: -1.34
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38200; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: CC(NC(=O)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL314979
- Molecule type: Small molecule
- Molecular weight: 161.11
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.7
- LogP: -1.34
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCC1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
- Properties:
- ChEMBL ID: CHEMBL5560015
- Molecular weight: 481.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.52
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.6; units nM; pChEMBL 8.44

## Query Molecule B
- Canonical SMILES: Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@H](CC#N)CC4)n2)cc1-n1cnc(C2CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5555289
- Molecular weight: 482.52
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.31
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Hepatitis C virus genotype 1 NS3 protease
- Assay organism: Hepatitis C virus genotype 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2csc(-c3c(OC)cccc3OC)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2403907
- Molecule type: Small molecule
- Molecular weight: 771.96
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 182.33
- LogP: 4.26
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccccc3)c(C)n2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2403895
- Molecule type: Small molecule
- Molecular weight: 708.88
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 168.8
- LogP: 3.75
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: HEK293
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL589973
- Molecule type: Small molecule
- Molecular weight: 581.47
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 131.03
- LogP: 5.75
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CCC(=O)Nc1ccc(Oc2cc(CC(=O)O)ccc2OC)c(C(=O)N[C@@H](C)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1933918
- Molecule type: Small molecule
- Molecular weight: 476.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.96
- LogP: 4.95
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.22