jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain tubulin polymerization after 20 mins by spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1cn2c(C=C3C(=O)Nc4c3ccc3ccccc43)c(-c3c(C)nc4sccn34)nc2s1
- Properties:
- ChEMBL ID: CHEMBL4452311
- Molecule type: Unknown
- Molecular weight: 467.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.7
- LogP: 6.03
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: O=C1Nc2c(ccc3ccccc23)/C1=C\c1c(-c2cccnc2)nc2sccn12
- Properties:
- ChEMBL ID: CHEMBL4577490
- Molecule type: Unknown
- Molecular weight: 394.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.29
- LogP: 5.1
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KSP
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1Cc2c(ccc3c2CCO3)[C@@H](c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL252141
- Molecule type: Small molecule
- Molecular weight: 265.36
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.2
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9700; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CC(=O)N1N=C(c2cc(F)ccc2F)CC1c1cccs1
- Properties:
- ChEMBL ID: CHEMBL195274
- Molecule type: Small molecule
- Molecular weight: 306.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.67
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW620 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL43128
- Preferred name: PRIMAQUINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 455.34
- Heavy atoms: 29
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 215.69
- LogP: 0.93
- Rotatable bonds: 6
- 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 = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NC(C(=O)Nc2ccc(Br)cc2)c2ccc(Cl)cc2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL4176362
- Molecule type: Small molecule
- Molecular weight: 624.97
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.38
- LogP: 6.92
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in ICR mouse stomach at 8 to 11 MBq, po after 30 mins by PET/CT imaging method
- Assay organism: Mus musculus
- Assay tissue: Stomach
- Target name: Stomach
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(c1ccc(OCC(C)C[18F])c(C(C)C)c1)c1ccc(C(=O)O)cn1
- Properties:
- ChEMBL ID: CHEMBL3425830
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.66
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCN(c1ccc(C(C)C)c(OCC(C)C[18F])c1)c1ccc(C(=O)O)cn1
- Properties:
- ChEMBL ID: CHEMBL3425829
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.66
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NSD3 degradation in human KMS-11 cells assessed as reduction in H3K36me2 levels by FRET assay
- Assay organism: Homo sapiens
- Assay cell type: KMS-11
- Target name: Histone-lysine N-methyltransferase NSD3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(F)cc2F)ncc1N1CCC[C@](N)([C@@H](O)C(F)F)C1
- Properties:
- ChEMBL ID: CHEMBL5425629
- Molecular weight: 534.49
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 132
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: COC[C@@]1(N)CCCN(c2cnc(-c3cc(Cl)ccc3F)cc2Cn2cnc3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL5396709
- Molecular weight: 496.98
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 121
- LogP: 3.26
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human UM-UC-3 cells assessed as increase in gray value intensity at 1 uM pretreated for 24 hrs followed by compound washout and measured after 4 hrs by Hoechst 33342 staining based fluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: UMUC3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)[C@@H]4C)c(C)c3C(C)OCc1cccc([127I])c1
- Properties:
- ChEMBL ID: CHEMBL4575469
- Molecule type: Unknown
- Molecular weight: 1249.26
- Heavy atoms: 85
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 187.49
- LogP: 14.01
- Rotatable bonds: 20
- Ring count: 11
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.03

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C(C)OCc1cccc(I)c1
- Properties:
- ChEMBL ID: CHEMBL1908962
- Molecule type: Small molecule
- Molecular weight: 782.72
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.96
- LogP: 9.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of platelet aggregation in citreated human platelet rich plasma (PRP)
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(C2=NOC(CC(=O)NCCC(=O)O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL22599
- Molecule type: Small molecule
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 137.86
- LogP: 0.44
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CC(C)OP(=O)(NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL23200
- Molecule type: Small molecule
- Molecular weight: 497.49
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 185.42
- LogP: 1.97
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability after 48 hrs by CellTiter Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(C)cc(OCC(=O)Nc3cc(C)cc(C)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2097962
- Molecule type: Small molecule
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19952.62; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(NC(=O)Cn2ccc(=O)c3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL4062626
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 3.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of mutagenesis in Salmonella typhimurium TA100 up to 5000 ug/plate by Ames test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Cl)ccc1-c1ccc(N)cc1F
- Properties:
- ChEMBL ID: CHEMBL2047001
- Molecule type: Small molecule
- Molecular weight: 246.67
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.81
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## 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: CS(=O)(=O)NCc1ccc(-c2ccc(N)cc2F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2046992
- Molecule type: Small molecule
- Molecular weight: 328.8
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 2.78
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human CE81T cells at 40 uM after 48 hrs by MTT assay in presence of 10% FBS supplemented DMEM medium
- Assay organism: Homo sapiens
- Assay cell type: CE81T
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)N1CCN(Cc2ccc3ccccc3c2O)CC1
- Properties:
- ChEMBL ID: CHEMBL606130
- Molecule type: Small molecule
- Molecular weight: 382.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.85
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.75

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1c(CN2CCCCC2)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL584873
- Molecule type: Small molecule
- Molecular weight: 241.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with human Ty-82 assessed as death treated at 0.25 to 0.5 mg/kg, po qd for 21 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL3987016
- Preferred name: MIVEBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 459.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.19
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## 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: C[C@@H]1CN(C(=O)c2nc(-c3ccc4c(c3)N(C3CCC3)[C@H](C)C(=O)N4C)n(-c3cccc(Cl)c3)n2)[C@@H](C)CN1C(=O)c1nc(-c2ccc3c(c2)N(C2CCC2)[C@H](C)C(=O)N3C)n(-c2cccc(Cl)c2)n1
- Properties:
- ChEMBL ID: CHEMBL5426612
- Molecular weight: 981.99
- Heavy atoms: 70
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 149.14
- LogP: 8.31
- Rotatable bonds: 8
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human EKVX cells assessed as growth inhibition at 10 uM relative to control
- Assay organism: Homo sapiens
- Assay cell type: EKVX
- Target name: EKVX
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C(/c1ccccc1)c1ccc(OCC(O)CNc2cnccn2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4740581
- Molecule type: Unknown
- Molecular weight: 437.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.27
- LogP: 5.31
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4789037
- Molecule type: Unknown
- Molecular weight: 415.58
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.8
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV1b infected in human HuH6 cells assessed as inhibition of viral RNA replication after 3 days by RT-PCR analysis
- Assay organism: Hepacivirus hominis
- Assay cell type: HuH6
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COCCN[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1240824
- Molecule type: Small molecule
- Molecular weight: 783.49
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 20
- TPSA: 347.86
- LogP: -10.33
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.05

## 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 EC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: COCCN[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](OC)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL1240823
- Molecule type: Small molecule
- Molecular weight: 783.49
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 20
- TPSA: 347.86
- LogP: -10.33
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: NS
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of growth factor receptor-bound protein 2 SH2 domain binding to erbB-2 in cell-based assay (Not significant)
- Target name: Growth factor receptor-bound protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)NC(=O)C[C@@H](Cc2cccc3ccccc23)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL90990
- Molecule type: Small molecule
- Molecular weight: 705.75
- Heavy atoms: 50
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 217.02
- LogP: 2.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## 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 NS; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL291678
- Molecule type: Small molecule
- Molecular weight: 688.76
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 187.92
- LogP: 4.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells at 3 ug/ml treated 2 hrs before LPS challenge measured after 30 mins by electrophoretic mobility shift assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCCCCCCCSC(=O)CC1CC(=O)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL1935428
- Molecule type: Small molecule
- Molecular weight: 596.86
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 133.47
- LogP: 4.43
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.09

## 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: CCCCCCCCCCCCSC(=O)CC1CC(=O)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL492981
- Molecule type: Small molecule
- Molecular weight: 355.54
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 4.61
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0