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: Cytotoxicity in human HeLa cells assessed as growth inhibition level after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## 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: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells assessed as [35S]GTPgammaS binding
- Assay organism: Rattus norvegicus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1214024
- Molecule type: Small molecule
- Molecular weight: 1267.43
- Heavy atoms: 88
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 286.05
- LogP: 6.11
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29; units nM; pChEMBL 7.54
- type EC50; relation =; value 28.84; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL1214027
- Molecule type: Small molecule
- Molecular weight: 1477.71
- Heavy atoms: 103
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 14
- TPSA: 335.46
- LogP: 6.78
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein S100-B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=N)Nc1ccc(Cl)cc1C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL364410
- Molecule type: Small molecule
- Molecular weight: 315.76
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 114.85
- LogP: 2.4
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL433966
- Molecule type: Small molecule
- Molecular weight: 419.22
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.13
- LogP: 5.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative against multidrug-resistant human A2780 cells after 72 hrs by MTT 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: COc1cc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3288368
- Molecule type: Small molecule
- Molecular weight: 993.07
- Heavy atoms: 72
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 252.64
- LogP: 5.68
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43.9; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)c4cc(-c5ccccc5)nc5ccccc45)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3288376
- Molecule type: Small molecule
- Molecular weight: 1081.18
- Heavy atoms: 79
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 17
- TPSA: 249.48
- LogP: 7.91
- Rotatable bonds: 12
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human muscarinic M3 receptor by calcium mobilization assay
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2NCCNC(=O)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3084449
- Molecule type: Small molecule
- Molecular weight: 379.89
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2024408
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against NNRTI-resistant HIV HXB2 isolate 47 with reverse transcriptase A98, V108, G190, F227 mutation in human MT4 cells assessed as protection against virus-induced cell death after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus
- Assay cell type: MT4
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3n[nH]c4nnccc34)c2F)c1
- Properties:
- ChEMBL ID: CHEMBL459169
- Molecule type: Small molecule
- Molecular weight: 414.23
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.48
- LogP: 5.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## 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: 0.2

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against K562 cell line
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(O)cc(-c3ccccc3F)nc2c1
- Properties:
- ChEMBL ID: CHEMBL186315
- Molecule type: Small molecule
- Molecular weight: 285.27
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.58
- LogP: 3.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at VHL/EGFR L858R mutant in human H3255 cells assessed as reduction in AKT phosphorylation up to 10 uM treated 8 hrs post serum starvation measured after 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: von Hippel-Lindau disease tumor suppressor/EGFR
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL4529558
- Molecule type: Unknown
- Molecular weight: 1056.75
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 191.45
- LogP: 8.84
- Rotatable bonds: 24
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCOCCOCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4587573
- Molecule type: Unknown
- Molecular weight: 934.53
- Heavy atoms: 65
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 186.36
- LogP: 7.39
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human MCF7 cells assessed as decrease in S-phase cells at 2.5 to 10 uM after 24 hrs by Propidium iodide staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL592445
- Preferred name: GEDATOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 615.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.29
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## 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(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
- Properties:
- ChEMBL ID: CHEMBL5564044
- Molecular weight: 569.62
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.04
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1nc2ccccc2nc1Nc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4163110
- Molecule type: Small molecule
- Molecular weight: 281.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.34
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=C(O)c1nc2ccccc2nc1Nc1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4166554
- Molecule type: Small molecule
- Molecular weight: 281.27
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.34
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of membrane permeability in multidrug resistant Enterococcus faecalis ATCC 51299 assessed as nucleic acid leakage at 2 to 4 times MIC
- Assay organism: Enterococcus faecalis
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CCCCCCc1c(-c2ccc(OCC(=O)CN[C@H](CCCNC(=N)N)C(=O)OC)cc2OCC(=O)CN[C@H](CCCNC(=N)N)C(=O)OC)oc2cc(OC)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5564790
- Molecular weight: 868.99
- Heavy atoms: 62
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 312.73
- LogP: 1.98
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: CCCCCCc1c(-c2ccc(OCCCCNCCCN)cc2OCCCCNCCCN)oc2cc(OC)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5566212
- Molecular weight: 640.87
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 154.23
- LogP: 5.49
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)c1ccccc1OC(C)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL1956194
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.49
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCc1cccc(CC)c1OC(C)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL157955
- Molecule type: Small molecule
- Molecular weight: 246.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant by isothermal titration calorimetry
- Assay organism: Pseudomonas aeruginosa
- Target name: PA-I galactophilic lectin
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)

## Reference Molecule A
- Canonical SMILES: O=C(Cn1cc(CO)nn1)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5198493
- Molecular weight: 410.38
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 179.42
- LogP: -2.41
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc(Oc2ccc(/C=N/NC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)cc2)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5206789
- Molecular weight: 818.79
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 17
- TPSA: 290.91
- LogP: -0.64
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in mouse B16-F1 cells xenografted C57/BL mouse assessed as reduction of body weight at 60 mg/kg, ip administered 7 days after tumor inoculation qd for 14 days
- Assay organism: Mus musculus
- Assay cell type: B16/F1
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)/N=N/c1[nH]cnc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL476
- Preferred name: DACARBAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 182.19
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.73
- LogP: 0.07
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(C(=O)c3ccc(F)cc3)c[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1271968
- Molecule type: Small molecule
- Molecular weight: 296.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0