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: Phototoxicity against BALB/c mouse 3T3 cells assessed as reduction in cell viability preincubated for 1 hr followed by 5 J/cm2 UVA sunlight irradiation for 50 mins and subsequent replacement of medium and measured after 24 hrs by neutral red uptake assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4633030
- Molecule type: Unknown
- Molecular weight: 342.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.28
- LogP: 1.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3030; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)c(F)c(=O)n(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4634552
- Molecule type: Unknown
- Molecular weight: 360.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.28
- LogP: 1.92
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected in MDCK cells assessed as inhibition of virus-induced cytopathicity after 72 hrs by microscopic method
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: Cl.OC12CC3CC(C1)CC(CNc1ccccc1)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL4079086
- Molecule type: Small molecule
- Molecular weight: 293.84
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccccc1NCCN1CCCCC1.Cl
- Properties:
- ChEMBL ID: CHEMBL4086615
- Molecule type: Small molecule
- Molecular weight: 296.89
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 4.3
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TLR2 in CSF-2/GM-CSF treated wild type C57BL/6 mouse BMDC cells assessed as increase in TNF-alpha level at 10 uM measured after 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: BMDC
- Target name: Toll-like receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@@H]([C@H]2CO[C@H](CCCCCCCCC)O2)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5574472
- Molecular weight: 574.8
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 123.91
- LogP: 5.16
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.11

## 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: CCCCCCCCCCCCCCCCCCC[C@H]1OC[C@H]([C@@H]2O[C@@H](OC[C@H](O)COC(=O)CCCCCCCCCCC)[C@H](O)[C@H]2O)O1
- Properties:
- ChEMBL ID: CHEMBL5575527
- Molecular weight: 715.07
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 123.91
- LogP: 9.06
- Rotatable bonds: 34
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HCT-116 cells at 100 uM by real time IncuCyte proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1ccnc1-c1cc2ccc(OC)cc2o1.Cl
- Properties:
- ChEMBL ID: CHEMBL4864517
- Molecule type: Unknown
- Molecular weight: 278.74
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.19
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## 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: Cl.Cn1ccnc1-c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL4859523
- Molecule type: Unknown
- Molecular weight: 234.69
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.96
- LogP: 3.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN1CCC(OC(=O)c2cc(Cl)c(N)cc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL33732
- Molecule type: Small molecule
- Molecular weight: 312.8
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.79
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10.3; units nM; pChEMBL 7.99

## Query Molecule B
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)OC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL34224
- Molecule type: Small molecule
- Molecular weight: 298.77
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.79
- LogP: 2.18
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCoV229E
- Assay organism: Human coronavirus 229E
- Target name: Human coronavirus 229E
- Target type: ORGANISM
- Target organism: Human coronavirus 229E

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL3559293
- Molecule type: Small molecule
- Molecular weight: 485.56
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 171.13
- LogP: 0.54
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.28

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4802135
- Preferred name: NIRMATRELVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.4
- LogP: 1.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of Fusarium oxysporum f. sp. cubense race 4 isolate CAV 086 at 100 ug/ml after 7 days
- Assay organism: Fusarium odoratissimum
- Target name: Fusarium odoratissimum
- Target type: ORGANISM
- Target organism: Fusarium odoratissimum

## Reference Molecule A
- Canonical SMILES: CCO[PH](=O)[O-].CCO[PH](=O)[O-].CCO[PH](=O)[O-].[Al+3]
- Properties:
- ChEMBL ID: CHEMBL2251448
- Preferred name: ALUMINIUM TRIS[O-ETHYLPHOSPHONATE]
- Molecule type: Unknown
- Molecular weight: 354.11
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 148.08
- LogP: -1.06
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL388676
- Preferred name: CAPTAN
- Molecule type: Small molecule
- Molecular weight: 300.59
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 2.91
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for in vivo inhibition of galactitol accumulation in the lens of galactose-fed rats at the dose of 24.9 (mg/kg/day); NS=Not significant
- Assay organism: Rattus norvegicus
- Assay tissue: Lens of camera-type eye
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL10350
- Molecule type: Small molecule
- Molecular weight: 424.2
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## 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: O=C1Cc2c(n(Cc3ccc(Br)cc3F)c(=O)c3ccccc23)O1
- Properties:
- ChEMBL ID: CHEMBL65815
- Molecule type: Small molecule
- Molecular weight: 388.19
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.3
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Leukotriene, BLT (LTB4) radioligand binding (ligand: [3H]LTB4)
- Assay cell type: U-937
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1714574
- Preferred name: TERCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 532.47
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 64.88
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6323; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC
- Properties:
- ChEMBL ID: CHEMBL964
- Preferred name: DISULFIRAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.55
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 6.48
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED20
- Label type: binary
- Binary semantics: activity
- Assay description: Effective dose for lowering of blood pressure in anesthetized cat when administered intravenously; NA=Not active
- Assay organism: Felis catus
- Assay tissue: Blood
- Target name: Felis catus
- Target type: ORGANISM
- Target organism: Felis catus

## Reference Molecule A
- Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CCN4CCOCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
- Properties:
- ChEMBL ID: CHEMBL542616
- Molecule type: Small molecule
- Molecular weight: 546.1
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 125.76
- LogP: 1.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.35

## 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 ED20; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CN(CC)CC)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl
- Properties:
- ChEMBL ID: CHEMBL542623
- Molecule type: Small molecule
- Molecular weight: 518.09
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 116.53
- LogP: 2.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ELOVL6 expressed in Pichia pastoris SND1168
- Assay organism: Homo sapiens
- Target name: Very long chain fatty acid elongase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(NC(=O)N2[C@@H]3CC[C@H]2C[C@@H](S(=O)(=O)c2ccccc2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2307408
- Molecule type: Small molecule
- Molecular weight: 412.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)N1[C@@H]2CC[C@H]1C[C@@H](S(=O)(=O)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2306669
- Molecule type: Small molecule
- Molecular weight: 438.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bak peptide binding to human recombinant Bcl2
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL243190
- Molecule type: Small molecule
- Molecular weight: 448.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14200; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL270646
- Molecule type: Small molecule
- Molecular weight: 841.02
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 142.91
- LogP: 6.96
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SU-DHL-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL5196874
- Molecular weight: 559.76
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.59
- LogP: 4.43
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
- Properties:
- ChEMBL ID: CHEMBL4282264
- Preferred name: A-485
- Molecule type: Small molecule
- Molecular weight: 536.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.05
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat ST14A cells expressing RE1/NRSE BDNF promoter after 72 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: ST14A
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1nc2ncccn2c1-c1csc(Nc2ccc(N(C)C)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL512603
- Molecule type: Small molecule
- Molecular weight: 350.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.35
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nc(-c3c(C)nc4cc(C)ccn34)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL526691
- Molecule type: Small molecule
- Molecular weight: 350.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.45
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of His6-tagged wild type human HePTP catalytic domain overexpressed in Escherichia coli BL21(DE3) cells at 25 uM using pNPP as substrate incubated for 90 mins by quenched phosphatase activity assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1-c1c2ccc(=O)c([As]3SCCS3)c-2oc2c([As]3SCCS3)c(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL454668
- Molecule type: Small molecule
- Molecular weight: 664.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 87.74
- LogP: 4.32
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- 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: O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2ccc(=O)c([As]3SCCS3)c-2oc2c([As]3SCCS3)c(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL4129564
- Molecule type: Small molecule
- Molecular weight: 802.3
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 87.74
- LogP: 6.93
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0