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: In vitro inhibitory concentration against HIV-1 recombinant integrase activity in strand transfer assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
- Properties:
- ChEMBL ID: CHEMBL39092
- Molecule type: Small molecule
- Molecular weight: 323.3
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.88
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
- Properties:
- ChEMBL ID: CHEMBL189128
- Molecule type: Small molecule
- Molecular weight: 428.4
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 133.79
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in African green monkey Vero cells assessed as viral growth inhibition by cell culture based assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
- Properties:
- ChEMBL ID: CHEMBL227075
- Preferred name: DIHYDROTANSHINONE I
- Molecule type: Small molecule
- Molecular weight: 278.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.29
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8150; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C=O
- Properties:
- ChEMBL ID: CHEMBL1397270
- Molecule type: Small molecule
- Molecular weight: 270.25
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.71
- LogP: 0.24
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiosteoporotic activity in Sprague-Dawley rat model of OVX-induced bone loss assessed as narrowed gap between trabeculae at 30 mg/kg, ig administered for 3 months with 1 day break after 6 consecutive days administration
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C(=O)OCCN(C)C)oc2c1.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL4783078
- Molecule type: Unknown
- Molecular weight: 359.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.28
- LogP: 1.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.63

## 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: CC(=O)c1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL541695
- Molecule type: Small molecule
- Molecular weight: 176.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 3.1
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: NACHT, LRR and PYD domains-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCNC(=O)Oc1c(C)cc(/C=C/C(=O)c2ccc(SC)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4850742
- Molecule type: Unknown
- Molecular weight: 383.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22300; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=C/C(=O)c2ccc(I)cc2)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL4867279
- Molecule type: Unknown
- Molecular weight: 378.21
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against rat PC12 cells by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL451037
- Preferred name: LUFFARIELLOLIDE
- Molecule type: Small molecule
- Molecular weight: 386.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 6.55
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC1OC(=O)C=C1CC/C=C(\C)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
- Properties:
- ChEMBL ID: CHEMBL484033
- Molecule type: Small molecule
- Molecular weight: 414.63
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 7.59
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HT-29 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1OCC2=C1C(c1ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc1)c1cc3[nH]ccc3cc1N2
- Properties:
- ChEMBL ID: CHEMBL3262005
- Molecule type: Small molecule
- Molecular weight: 508.5
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.12
- LogP: 7.29
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: O=C1OCC2=C1C(c1ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc1)c1cc3[nH]ccc3cc1N2
- Properties:
- ChEMBL ID: CHEMBL3262007
- Molecule type: Small molecule
- Molecular weight: 522.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.12
- LogP: 7.89
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of osteogenesis in rat calvaria-derived primary osteoblasts assessed as increase in BMP2 mRNA level at 100 pM after 48 hrs by quantitative PCR analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Osteoblast
- Target name: Osteoblast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1cc(C(O)C(O)CO)ccc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
- Properties:
- ChEMBL ID: CHEMBL1808020
- Preferred name: PTEROSPERMIN A
- Molecule type: Small molecule
- Molecular weight: 482.44
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 170.05
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.23

## 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: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL266564
- Preferred name: TILIROSIDE
- Molecule type: Small molecule
- Molecular weight: 594.53
- Heavy atoms: 43
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 216.58
- LogP: 1.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCCCC3)N2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL115159
- Molecule type: Small molecule
- Molecular weight: 453.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.96
- LogP: 5.01
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14400; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL114695
- Molecule type: Small molecule
- Molecular weight: 438.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.94
- LogP: 5.43
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as inhibition of DPPH radical formation
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2cc3sc(C)c(C)c3cc2C)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL557069
- Molecule type: Small molecule
- Molecular weight: 327.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.49
- LogP: 5.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 85113.8; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2csc3ccccc23)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL550681
- Molecule type: Small molecule
- Molecular weight: 285.37
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.49
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at TLR4 in human THP1 cells harboring human TRAF6 assessed as inhibition of LPS-stimulated TNFalpha level at 10 uM by bead based immunoassay
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)CCl)CC3=CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL4068115
- Molecule type: Small molecule
- Molecular weight: 577.07
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 150.59
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.24

## 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: COc1ccc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2046559
- Molecule type: Small molecule
- Molecular weight: 650.81
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 139.59
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CP(C)(=O)c1ccc(Nc2nc(C3CCCC3)nc3c2ncn3CCc2cccc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1089405
- Molecule type: Small molecule
- Molecular weight: 475.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.93
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20900; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL23327
- Preferred name: PURVALANOLA
- Molecule type: Small molecule
- Molecular weight: 388.9
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in clinical symptoms in MOG peptide experimental autoimmune encephalitis (EAE) mouse multiple sclerosis disease model at 3 mg/kg, po qd
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL314854
- Preferred name: FINGOLIMOD
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.48
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.2
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.52

## 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: CCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3102889
- Molecule type: Small molecule
- Molecular weight: 431.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.26
- LogP: 5.13
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H460 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)c2ccccc2)oc2ccc(NC(=O)c3ccc(F)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1821758
- Molecule type: Small molecule
- Molecular weight: 373.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 5.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15600; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c1C
- Properties:
- ChEMBL ID: CHEMBL1824796
- Molecule type: Small molecule
- Molecular weight: 377.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.61
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nc3c(=O)[nH]c4c(N)cccc4n3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL333016
- Molecule type: Small molecule
- Molecular weight: 323.31
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.41
- LogP: 0.92
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 83; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: Nc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL118164
- Molecule type: Small molecule
- Molecular weight: 292.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.23
- LogP: 1.2
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell growth incubated for 72 hrs by CCK8 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: COc1ccc(C2OCCc3c2[nH]c2ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5289713
- Molecular weight: 279.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.25
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18860; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(C3OCCc4c3[nH]c3ccccc43)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5275495
- Molecular weight: 329.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.25
- LogP: 4.99
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.81