jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type human iNOS expressed in Escherichia coli BL21(DE3) using L-Arg as substrate incubated for 1 hr prior to L-Arg addition
- Assay organism: Homo sapiens
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCC(Nc2cc(C)ccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL420671
- Molecule type: Small molecule
- Molecular weight: 263.34
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 2.42
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CCC[C@H]1COc2ccsc2C(=N)N1
- Properties:
- ChEMBL ID: CHEMBL1230023
- Molecule type: Small molecule
- Molecular weight: 210.3
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.11
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium berghei infected mice (Mus musculus) at 30 mg/kg peroral dose
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@]1(C)F)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL493578
- Molecule type: Small molecule
- Molecular weight: 316.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 2.93
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.7

## 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: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@]24OO3)[C@@]1(C)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL445986
- Molecule type: Small molecule
- Molecular weight: 628.91
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 97.36
- LogP: 8.17
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE3A assessed as reduction in hydrolysis of [3H]cAMP by scintillation proximity assay
- Target name: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2nccc3cc(OCCF)c(OC)cc23)cc1F.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1821774
- Molecule type: Small molecule
- Molecular weight: 449.41
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.18
- LogP: 3.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1290; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COc1cc2ccnc(Cc3ccc(OC)c(OCCF)c3)c2cc1OC.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1821787
- Molecule type: Small molecule
- Molecular weight: 461.44
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.41
- LogP: 3.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1269516
- Molecule type: Small molecule
- Molecular weight: 560.82
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 8.07
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20320; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1269520
- Molecule type: Small molecule
- Molecular weight: 541.77
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.69
- LogP: 6.01
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@@](N)(Cc3ccccc3)C2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL79467
- Molecule type: Small molecule
- Molecular weight: 402.5
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 148.77
- LogP: -0.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.33

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccc2c(c1)OCO2)C(=O)[C@@H](CC/N=C(\N)N[N+](=O)[O-])NS(=O)(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL75006
- Molecule type: Small molecule
- Molecular weight: 744.83
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 253.76
- LogP: 0.49
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tubulin (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccncc2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL5279623
- Molecular weight: 398.25
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 5.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66000; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: CCn1cc(/C=C2\Oc3cc(OCC#N)cc(O)c3C2=O)c2cc(OC)ccc21
- Properties:
- ChEMBL ID: CHEMBL5267314
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.71
- LogP: 3.89
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human neutrophil collagenase, matrix metalloprotease-8
- Assay organism: Homo sapiens
- Target name: Neutrophil collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCO)CC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL87046
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 127.76
- LogP: 0.52
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## 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: CCCNC(=O)CCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
- Properties:
- ChEMBL ID: CHEMBL85766
- Molecule type: Small molecule
- Molecular weight: 420.51
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.63
- LogP: 0.67
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at DOR in CD-1 mouse vasa deferentia assessed as inhibition of electrically induced contractions after 5 mins
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3759092
- Molecule type: Small molecule
- Molecular weight: 364.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1240; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4079574
- Molecule type: Small molecule
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 subtype B 302056 infected in phytohemagglutininin and interleukin-2-stimulated PBMC assessed as inhibition of viral Reverse transcriptase by [3H]TTP incorporation assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
- Properties:
- ChEMBL ID: CHEMBL331237
- Preferred name: TRICIRIBINE
- Molecule type: Small molecule
- Molecular weight: 320.31
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.25
- LogP: -1.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NF-kappaB in human JJN-3 cells assessed as reduction in p65 DNA binding activity up to 30 nM after 4 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: JJN-3
- Target name: Transcription factor p65
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCCCC(=O)Nc1ccccc1)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL4546239
- Molecule type: Unknown
- Molecular weight: 407.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.23
- LogP: 3.81
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.71

## 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: COc1cc2c(cc1OCCCC(=O)Nc1ccc3occc3c1)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL4465328
- Molecule type: Unknown
- Molecular weight: 447.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.37
- LogP: 4.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human MAVS incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Mitochondrial antiviral-signaling protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 5259.16; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Mutagenic activity in Salmonella Typhimurium TA100 assessed as number of spontaneous and drug-induced revertants after 48 hrs in absence of 4% S9 mixture by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella enterica subsp. enterica
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL561525
- Molecule type: Small molecule
- Molecular weight: 407.52
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 6.51
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.49

## 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: FC(F)(F)c1cccc(Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL563578
- Molecule type: Small molecule
- Molecular weight: 406.62
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 6.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells after 180 mins
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C(C)c2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
- Properties:
- ChEMBL ID: CHEMBL1277207
- Molecule type: Small molecule
- Molecular weight: 395.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.08
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4730; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL183
- Preferred name: 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX]
- Molecule type: Small molecule
- Molecular weight: 304.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PRKAG1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: 5'-AMP-activated protein kinase subunit gamma-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 Kd; relation =; value 1975.17; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells incubated for 3 hrs by LC-MS analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)c2c(n1)C(F)(F)CC2
- Properties:
- ChEMBL ID: CHEMBL5408214
- Molecular weight: 366.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.56
- LogP: 2.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 196; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4549658
- Preferred name: PF-06835919
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 356.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.56
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.84