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: Effect on ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction based colorimetry
- Assay organism: Homo sapiens
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4174654
- Molecule type: Small molecule
- Molecular weight: 455.35
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 124.09
- LogP: 5.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.29

## 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: COc1cccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4175885
- Molecule type: Small molecule
- Molecular weight: 440.38
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.18
- LogP: 5.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3622533
- Preferred name: FIMEPINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 508.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 138.72
- LogP: 2.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against BAK knockout MEF cells assessed as reduction in cell viability incubated for 48 hrs by CellTiter-Glo cell vaibility assay
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL3793424
- Molecule type: Small molecule
- Molecular weight: 658.83
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.24
- LogP: 7.59
- Rotatable bonds: 7
- Ring count: 10
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.19

## 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: CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3342332
- Preferred name: A-1155463
- Molecule type: Small molecule
- Molecular weight: 669.8
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 107.89
- LogP: 6.33
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Scintillation Proximity Assay (SPA): The human PDE10A full length assay was performed in 96-well micro titer plates. The reaction mixture of 50 .mu.l contained 20 mM HEPES pH=7.5/10 mM MgCl2/0.05 mg/ml BSA (Sigma cat. #A-7906), 50 nM cGMP (Sigma, cat. #G6129) and 50 nM [3H]-cGMP (GE Healthcare, cat. #TRK392 S.A. 13.2 Ci/mmol), 3.75 ng/well PDE10A enzyme (Enzo Life Science, Lausen, Switzerland cat #SE-534) with or without a specific test compound. A range of concentrations of the potential inhibitor was used to generate data for calculating the concentration of inhibitor resulting in 50% of the effect (e.g. IC50, the concentration of the competitor inhibiting PDE10A activity by 50%). Non-specific activity was tested without the enzyme. The reaction was initiated by the addition of the substrate solution (cGMP and [3H]-cGMP) and allowed to progress for 20 minutes at room temperature. The reaction was terminated by adding 25 .mu.l of YSi-SPA scintillation beads (GE Healthcare, cat. #RPNQ0150) in 18 mM zinc sulphate solution (stop reagent). After 1 h under shaking, the plate was centrifuged one minute at 170 g to allow beads to settle. Afterwards, radioactive counts were measured on a Perkin Elmer TopCount Scintillation plate reader.
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc2nc(OCc3cccc(N4CCCC4)n3)nc(N3CCOCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5780698
- Molecular weight: 425.92
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 63.61
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.5; units nM; pChEMBL 8.6; comment 480855

## Query Molecule B
- Canonical SMILES: CNc1cccc(CCc2nc(-c3ccccc3)cn2C)n1
- Properties:
- ChEMBL ID: CHEMBL5889514
- Molecular weight: 292.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.74
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate at 1.25 to 20 uM by Lineweaver Burk plot analysis
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C\c2ccc(O)c(O)c2)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3634267
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## 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: O=C1/C(=C\c2ccc(O)cc2O)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3634266
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Wistar rat serum albumin
- Assay organism: Rattus norvegicus
- Target name: Albumin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL621
- Preferred name: TRAZODONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.87
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.78
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7950; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL12
- Preferred name: DIAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 284.75
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to JAK2 JH2 (unknown origin) assessed as dissociation constant
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
- Properties:
- ChEMBL ID: CHEMBL4435170
- Preferred name: DEUCRAVACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 425.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.95
- LogP: 1.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## 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 Kd; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4475907
- Molecule type: Unknown
- Molecular weight: 373.4
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 158.02
- LogP: 1.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
- Properties:
- ChEMBL ID: CHEMBL5274338
- Molecular weight: 432.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.04
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 155.2; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
- Properties:
- ChEMBL ID: CHEMBL5290648
- Molecular weight: 432.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.04
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) receptor using [3H]KET as a radioligand
- Target name: Serotonin 2 (5-HT2) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc([N+](=O)[O-])c(OC)cc1C[C@@H](C)N
- Properties:
- ChEMBL ID: CHEMBL1788278
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.62
- LogP: 1.5
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL39
- Preferred name: SEROTONIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 62.04
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC1/2 in human HeLa cells using Boc-Lys (acetyl)-AMC as substrate at 10 uM incubated for 2 hrs prior to substrate addition measured after 30 mins by fluorescence assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase (HDAC1 and HDAC2)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(Oc2ccc([S@@+]([O-])C[C@H]3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3618466
- Molecule type: Small molecule
- Molecular weight: 347.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.39
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## 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
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL485492
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.47
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-3 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C(Cn2ccnc2)[Se][Se]C(Cn2ccnc2)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5411402
- Molecular weight: 569.26
- Heavy atoms: 30
- Hydrogen bond acceptors: 2
- TPSA: 35.64
- LogP: 4.89
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2910; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(Cn2ccnc2)[Se][Se]C(Cn2ccnc2)c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5401259
- Molecular weight: 528.42
- Heavy atoms: 30
- Hydrogen bond acceptors: 2
- TPSA: 35.64
- LogP: 4.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: binding affinity towards HIV-1 Protease enzyme
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(N)C[C@@H](O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL1794024
- Molecule type: Small molecule
- Molecular weight: 610.8
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 152.01
- LogP: 3.49
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.29

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

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

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/C(Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL436149
- Molecule type: Small molecule
- Molecular weight: 731.81
- Heavy atoms: 53
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 265.01
- LogP: -1.74
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for the inhibition of rat basophilic leukemia-1 (RBL-1) 5-Lipoxygenase at 100 uM; NS = no significant activity
- Assay cell type: RBL-1
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](O)CCCCCCCCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1907683
- Molecule type: Small molecule
- Molecular weight: 328.54
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 6.08
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.3

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCC(O)/C=C/C#CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL89742
- Molecule type: Small molecule
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.13
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5397924
- Molecular weight: 814.68
- Heavy atoms: 51
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 258.69
- LogP: 0.8
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 19.95; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5413452
- Molecular weight: 771.66
- Heavy atoms: 48
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 247.41
- LogP: -0.1
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.1