jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
- Properties:
- ChEMBL ID: CHEMBL604492
- Molecule type: Small molecule
- Molecular weight: 402.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.82
- LogP: 2.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 93.33; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: CCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
- Properties:
- ChEMBL ID: CHEMBL594255
- Molecule type: Small molecule
- Molecular weight: 350.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.82
- LogP: 2.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-arthritic activity in CFA-induced kunming mouse model assessed as body weight again at 10 mg/kg, ip pre-treated with CFA for 24 hrs and measured after 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL5425833
- Molecular weight: 595.8
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.99
- LogP: 5.38
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.46

## 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(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human KGA using glutamine as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 4 hrs by EZMTT reagent based assay
- Assay organism: Homo sapiens
- Target name: Glutaminase kidney isoform, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL5272648
- Molecular weight: 423.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 122.65
- LogP: 2.59
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## 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=C(/C=C/c1cc(F)ccc1F)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1
- Properties:
- ChEMBL ID: CHEMBL5284751
- Molecular weight: 582.47
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.65
- LogP: 3.4
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B harboring reverse transcriptase RES056 double mutant infected in human MT4 cells assessed as inhibition of virus-induced cytopathic effect after 5 days by MTT 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: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NS(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccsc12
- Properties:
- ChEMBL ID: CHEMBL4164458
- Molecule type: Small molecule
- Molecular weight: 612.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117
- LogP: 6.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5874; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: DNA-directed DNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Enterobacteria phage T4

## Reference Molecule A
- Canonical SMILES: COC1=C(C(=O)CC(C)O)C(=O)C(C)(/C=C/C=C/C(C)O)O1
- Properties:
- ChEMBL ID: CHEMBL513800
- Preferred name: PENICILLIOL B
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.04
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## 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: C/C=C/C(=O)C1=C(OC)OC(C)(/C=C/C=C/C(C)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL457041
- Preferred name: PENICILLIOL A
- Molecule type: Small molecule
- Molecular weight: 292.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 1.84
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-8-OH-DPAT from human 5HT2A expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4760105
- Molecule type: Unknown
- Molecular weight: 389.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.12
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 264; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CCc1nc2c(N3CCNCC3)nccc2n1S(=O)(=O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4756814
- Molecule type: Unknown
- Molecular weight: 405.91
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.12
- LogP: 2.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate measured after 10 mins by fluorimetry assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2ccccc2c1OCCCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4563988
- Molecule type: Unknown
- Molecular weight: 359.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 3.85
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## 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: CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL164868
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Ribosomal protein S6 kinase alpha-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
- Properties:
- ChEMBL ID: CHEMBL3426621
- Preferred name: RIPASUDIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 323.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.91

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL491473
- Preferred name: CEDIRANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 450.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.5
- LogP: 5.22
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Acinetobacter baumannii by broth microdilution method
- Assay organism: Acinetobacter baumannii
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: CN1CCN(/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL4244319
- Molecule type: Small molecule
- Molecular weight: 425.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.96
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4239791
- Molecule type: Small molecule
- Molecular weight: 462.41
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.81
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human UO31 cells by methylene blue staining method
- Assay organism: Homo sapiens
- Assay cell type: UO-31
- Target name: UO-31
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](O[C@H]4C[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@H]3F)OC[C@@H](O)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL398092
- Molecule type: Small molecule
- Molecular weight: 856.98
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 196.74
- LogP: 4.94
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Histone deacetylase 1 (HDAC1) of HeLa nuclear extracts
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=CN(O)CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL336935
- Molecule type: Small molecule
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.52
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: O=CN(O)CCCCCC(C(=O)Nc1cnc2ccccc2c1)C(=O)Nc1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL140525
- Molecule type: Small molecule
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.52
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human WM164 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: WM164
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(/C(=C/C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1830217
- Molecule type: Small molecule
- Molecular weight: 378.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.37
- LogP: 4.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CO/N=C(/c1cc(OC)c(OC)c(OC)c1)c1csc(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1830212
- Molecule type: Small molecule
- Molecular weight: 384.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.17
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human Alpha-2b adrenergic receptor
- Assay organism: Homo sapiens
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
- Properties:
- ChEMBL ID: CHEMBL323579
- Molecule type: Small molecule
- Molecular weight: 666.82
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 165.85
- LogP: 4.25
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 902; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1
- Properties:
- ChEMBL ID: CHEMBL99864
- Molecule type: Small molecule
- Molecular weight: 679.86
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 139.83
- LogP: 6.09
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RON (unknown origin) by kinome scan assay
- Assay organism: Homo sapiens
- Target name: Macrophage-stimulating protein receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1230609
- Preferred name: FORETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 632.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 5.77
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.05; units nM; pChEMBL 8.69

## Query Molecule B
- Canonical SMILES: CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CS[C@@H]5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL5433417
- Molecular weight: 728.77
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.5
- LogP: 6.31
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U937 cells after 2 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccc(-c3nc4ccccc4s3)cc2N=C[C@@H]2CCCN12
- Properties:
- ChEMBL ID: CHEMBL1951243
- Molecule type: Small molecule
- Molecular weight: 333.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.56
- LogP: 4.28
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5410; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.75