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: Competitive antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as rightward shift in NECA concentration response curve of inhibition of cAMP accumulation without affecting maximal effect at 1 uM preincubated for 10 min followed by forskolin stimulation and further incubated for 30 mins in presence of NECA by alphascreen LANCE assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5080823
- Molecule type: Unknown
- Molecular weight: 671.76
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 213.78
- LogP: 3.18
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.08

## 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: C#CCCCCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL5092788
- Molecule type: Unknown
- Molecular weight: 682.82
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 165.02
- LogP: 3.68
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against human alpha4beta4 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
- Assay organism: Homo sapiens
- Assay cell type: SHEP1
- Target name: Neuronal acetylcholine receptor; alpha4/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL1812742
- Molecule type: Small molecule
- Molecular weight: 392.93
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.27
- LogP: 6.04
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
- Properties:
- ChEMBL ID: CHEMBL1812750
- Molecule type: Small molecule
- Molecular weight: 277.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 2.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at TLR4 signaling pathway in mouse BV-2 cells assessed as inhibition of LPS-induced TRIF recruitment at 5 uM incubated for 1 hr by co-immunoprecipitation based Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5
- Properties:
- ChEMBL ID: CHEMBL5570126
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 0.75
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
- Properties:
- ChEMBL ID: CHEMBL5575468
- Molecular weight: 315.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 1.05
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SUDHL6 cells measured after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: SU-DHL-6
- Target name: SU-DHL-6
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4082276
- Molecule type: Small molecule
- Molecular weight: 546.59
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 143.26
- LogP: 2.18
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1120; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: Cc1ncnc(N2CC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCOCC4)c3c(=O)n2-c2ccccc2)c1C#N
- Properties:
- ChEMBL ID: CHEMBL4084802
- Molecule type: Small molecule
- Molecular weight: 573.66
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 117.24
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\CNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5561725
- Molecular weight: 775.93
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 246.59
- LogP: 1.45
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3180; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5564865
- Molecular weight: 754.91
- Heavy atoms: 54
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 217.49
- LogP: 2.75
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production after 24 hrs by Griess reagent based assay relative to control
- 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: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7C[C@]8(C)C[C@@H](OC8=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2OC=O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4450822
- Molecule type: Unknown
- Molecular weight: 983.11
- Heavy atoms: 69
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 19
- TPSA: 307.12
- LogP: 0.43
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16100; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@H](O)CC[C@]2(C(=O)O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4586450
- Molecule type: Unknown
- Molecular weight: 945.11
- Heavy atoms: 66
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 17
- TPSA: 312.05
- LogP: 0.49
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at EGFP-tagged AR (unknown origin) expressed in WPMY-1 cells assessed as inhibition of R1881-induced nuclear translocation at 10 uM after 24 hrs by Hoechst 33342 staining based fluorescence microscopic method
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## 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: Cc1ccc(-c2c(C)noc2C)cc1Nc1ccc(C#N)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4441215
- Molecule type: Unknown
- Molecular weight: 337.81
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.85
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Enterococcus faecalis ATCC 29212 after 18 hrs by agar-well diffusion assay
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CCSc1nnc(Cn2nc(-c3ccc(C)cc3)n(N)c2=O)n1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL565238
- Molecule type: Small molecule
- Molecular weight: 425.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.55
- LogP: 2.61
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.38

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2c(Cn3nc(-c4ccc(C)cc4)n(N)c3=O)nnc2SC)cc1
- Properties:
- ChEMBL ID: CHEMBL560379
- Molecule type: Small molecule
- Molecular weight: 423.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.78
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human rhinovirus B3
- Assay organism: Human rhinovirus B3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(CCCOc2c(C)cc(-c3ccccc3F)cc2C)on1
- Properties:
- ChEMBL ID: CHEMBL96661
- Molecule type: Small molecule
- Molecular weight: 339.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.26
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL96922
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.26
- LogP: 5.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the binding affinity to Endothelin A receptor in the rat aorta
- Assay tissue: Aorta
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL437472
- Preferred name: ENDOTHELIN
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 2491.95
- Heavy atoms: 171
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 36
- TPSA: 908.63
- LogP: -4.72
- Rotatable bonds: 47
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.11; units nM; pChEMBL 9.96

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL1790180
- Preferred name: ENDOTHELIN 3
- Molecule type: Protein
- Max clinical phase: 0.5
- Molecular weight: 2657.12
- Heavy atoms: 185
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 37
- TPSA: 954.88
- LogP: -2.32
- Rotatable bonds: 50
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL401304
- Molecule type: Small molecule
- Molecular weight: 515.43
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.04
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## 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 IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: C[C@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL251376
- Molecule type: Small molecule
- Molecular weight: 421.35
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.04
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Cl)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4290442
- Molecule type: Small molecule
- Molecular weight: 710.16
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.04
- LogP: 6.88
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4230; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4282166
- Molecule type: Small molecule
- Molecular weight: 675.72
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.04
- LogP: 6.23
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARalpha LBD at 4 uM by TR-FRET assay relative to control
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL119709
- Preferred name: IB-MECA
- Molecule type: Small molecule
- Molecular weight: 510.29
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.42
- LogP: 0.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## 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: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL431733
- Preferred name: NAMODENOSON
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 544.74
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.42
- LogP: 1.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human APJ D32A mutant expressed in HEK293 cell membranes incubated for 1 hr by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Apelin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5087847
- Molecule type: Unknown
- Molecular weight: 1519.85
- Heavy atoms: 107
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 20
- TPSA: 570.89
- LogP: -4.55
- Rotatable bonds: 45
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## 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: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5076304
- Molecule type: Unknown
- Molecular weight: 1165.4
- Heavy atoms: 83
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 418.87
- LogP: -1.83
- Rotatable bonds: 27
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.79