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 human PSEN1/APH1A expressed in MEF cells with Psen1/2 double knockout/Aph1ABC triple knockout by ELISA
- Assay organism: Homo sapiens
- Assay cell type: MEF
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CC[C@@H]([C@H]1c1cc(F)ccc1F)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL5631968
- Molecular weight: 413.87
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL372199
- Molecule type: Small molecule
- Molecular weight: 517.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.31
- LogP: 4.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Bromodomain-containing protein 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3739699
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ncc(C(=O)c2cc(C)cc(C)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5398343
- Molecular weight: 291.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.19
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Photostability of the compound in DMF at 2275 +/- 0.09 10'-5mol/L measured up to 360 mins in presence of UV-light by UV-vis spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCNc1nnc(CSc2nc3sc(C(=O)OCC)c(C)c3c(=O)n2CC)s1
- Properties:
- ChEMBL ID: CHEMBL3938807
- Molecule type: Small molecule
- Molecular weight: 439.59
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 99
- LogP: 3.54
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CCNc1nnc(CSc2nc3sc4c(c3c(=O)n2CC)CCCC4)s1
- Properties:
- ChEMBL ID: CHEMBL3913827
- Molecule type: Small molecule
- Molecular weight: 407.59
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 72.7
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1975 cells harboring EGFR double mutation
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccccc4NS(=O)(=O)C4CC4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5594458
- Molecular weight: 586.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.49
- LogP: 5.16
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.04; units nM; pChEMBL 10.36

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCC(N(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5584148
- Molecular weight: 600.59
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.49
- LogP: 5.47
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 10.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Swiss albino mouse assessed as motor impairment at 300 mg/kg, ip after 0.5 hrs by rotorod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=N/NC(=O)Nc2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2016694
- Molecule type: Small molecule
- Molecular weight: 660.37
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.62
- LogP: 6.8
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.15

## 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: Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(NC(=O)N/N=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2016684
- Molecule type: Small molecule
- Molecular weight: 555.23
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.38
- LogP: 5.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic induction of apoptosis in human THP-1 cells assessed as increase in subG1 population at 5 uM incubated for 48 hrs in the presence of 7.9 nM bortezomib by Propidium iodide staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3692688
- Molecule type: Small molecule
- Molecular weight: 356.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.26
- LogP: 2.83
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.83

## 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(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3110004
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.14
- LogP: 5.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against influenza A virus H1N1 infected in MDCK cells assessed as inhibition of virus-induced cytopathic effect after 3 days by MTS assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1171931
- Molecule type: Small molecule
- Molecular weight: 386.62
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 7.4
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.16

## 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(N/N=C/c1ccccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1171793
- Molecule type: Small molecule
- Molecular weight: 348.7
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 127.74
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIF-PHD3 (unknown origin) using HIF1-alpha (556 to 574 residues) as substrate in presence of 2-OG preincubated for 30 mins followed by OPD addition measured after 10 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Prolyl hydroxylase EGLN3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1ncc(-c2cn(CCc3ccc(Cl)cc3)nn2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4129555
- Molecule type: Small molecule
- Molecular weight: 401.81
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.23
- LogP: 1.76
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.55

## 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: Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2338329
- Preferred name: ROXADUSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 352.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.75
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL339383
- Molecule type: Small molecule
- Molecular weight: 736.91
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 151.26
- LogP: 6.54
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 174; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
- Properties:
- ChEMBL ID: CHEMBL132612
- Molecule type: Small molecule
- Molecular weight: 720.96
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 163.34
- LogP: 4.37
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIF-1alpha/p300/CBP PPI in human HeLa cells assessed as induction of HIF-1alpha accumulation at 3 to 30 uM after 12 hrs under hypoxic condition by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HIF1A/p300/CREB-binding protein
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC1=C(C(=O)O)C2CCCC(OC(C)=O)(C1)C2
- Properties:
- ChEMBL ID: CHEMBL4129341
- Molecule type: Small molecule
- Molecular weight: 282.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 1.78
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.79

## 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: CC(C)CC(=O)OC1=C(C(=O)OCc2ccccc2)C2CCCC(OC(=O)CC(C)C)(C1)C2
- Properties:
- ChEMBL ID: CHEMBL4126974
- Molecule type: Small molecule
- Molecular weight: 456.58
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 5.5
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in ICR mouse assessed as fatty degeneration of hepatocytes at 0.2 mg/100 g body weight, ig after 30 hrs by hematoxylin/eosin staining-based microscopic analysis
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2376472
- Molecule type: Small molecule
- Molecular weight: 523.7
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 7.81
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.2

## 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: CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2376474
- Molecule type: Small molecule
- Molecular weight: 628.75
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.62
- LogP: 7.4
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in heart of nude BALB/c mouse xenografted with human LS180 cells at 1 mg/kg, iv measured at 3 to 9 days post administration by DAPI-based confocal laser microscopic analysis
- Assay organism: Mus musculus
- Assay tissue: Heart
- Assay cell type: LS180
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCNC(=O)c6nc(NC(=O)c7nc(NC(=O)c8nc(NC(=O)CCNC(=O)c9nc(NC(=O)c%10nc(NC(=O)CCNC(=S)Nc%11ccc(-c%12c%13ccc(=O)cc-%13oc%13cc(O)ccc%12%13)c(C(=O)O)c%11)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL4129103
- Molecule type: Unknown
- Molecular weight: 2087.2
- Heavy atoms: 151
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 26
- TPSA: 665.29
- LogP: 5.01
- Rotatable bonds: 43
- Ring count: 14
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.01

## 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: CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8cc(NC(=O)CCNC(=O)c9nc(NC(=O)c%10cc(NC(=O)CCNC(=S)Nc%11ccc(-c%12c%13ccc(=O)cc-%13oc%13cc(O)ccc%12%13)c(C(=O)O)c%11)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL4126637
- Molecule type: Unknown
- Molecular weight: 2083.25
- Heavy atoms: 151
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 22
- TPSA: 613.73
- LogP: 7.43
- Rotatable bonds: 43
- Ring count: 14
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against acyclovir-resistant TK-defecient Herpes simplex virus 1 KOS infected in human HEL cells assessed as inhibition of virus-induced cytopathic effect after 3 days by microscopic method
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human LBD of ERbeta
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cc(O)cc(Br)c2C(=O)N1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL245133
- Molecule type: Small molecule
- Molecular weight: 334.12
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.84
- LogP: 2.66
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1625; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1F
- Properties:
- ChEMBL ID: CHEMBL451496
- Molecule type: Small molecule
- Molecular weight: 273.22
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.84
- LogP: 2.04
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on RORA(NR1F1) dependent reporter activity in HEK293 cells at 20 uM
- Assay cell type: HEK293
- Target name: Nuclear receptor ROR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961797
- Preferred name: SR9011
- Molecule type: Small molecule
- Molecular weight: 479.05
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.72
- LogP: 5.53
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## 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: CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961796
- Preferred name: SR9009
- Molecule type: Small molecule
- Molecular weight: 437.95
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.92
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0