jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: G-protein coupled receptor 35
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCc1csc2cc(C(=O)O)sc12
- Properties:
- ChEMBL ID: CHEMBL1914586
- Molecule type: Small molecule
- Molecular weight: 268.4
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cc1csc2c1sc1cc(C(=O)O)sc12
- Properties:
- ChEMBL ID: CHEMBL1914587
- Molecule type: Small molecule
- Molecular weight: 254.36
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.3
- LogP: 4.18
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity (pA2) at Alpha-1 adrenergic receptor in ring segments of rat thoracic aorta contracted by phenylephrine
- Assay tissue: Thoracic aorta
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL356128
- Molecule type: Small molecule
- Molecular weight: 483.59
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 4.6
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.34; units nM; pChEMBL 8.63

## Query Molecule B
- Canonical SMILES: O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL144876
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human HisGST-tagged PARP-2 catalytic domain by surface plasmon resonance analysis
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.28; units nM; pChEMBL 9.55

## Query Molecule B
- Canonical SMILES: CC(C)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3605992
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.64
- LogP: 1.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: G-402 cells can be obtained from ATCC (CRL-1440) and were originally derived from a renal leiomyoblastoma.The expression plasmids contains the ORF for either human/cyno CYP11B1 or CYP11B2 under the control of a suitable promoter (CMV-promoter) and a suitable resistance marker (neomycin). Using standard techniques the expression plasmid is transfected into G-402 cells and these cells are then selected for expressing the given resistance markers. Individual cell-clones are then selected and assessed for displaying the desired enzymatic activity using 11-Deoxycorticosterone (Cyp11B2) or 11-Deoxycortisol (Cyp11B1) as a substrate.G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 μg/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Oc2cn[nH]c2-c2cccc(C(=O)N3CC(CO)C3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL6048127
- Molecular weight: 374.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.24
- LogP: 2.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.28; units nM; pChEMBL 9.55; comment 687525

## Query Molecule B
- Canonical SMILES: CN(C)/C=C(/Oc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5759575
- Molecular weight: 336.22
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 9.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human UACC-257 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: UACC-257
- Target name: UACC-257
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cc(-c2cc[nH]/c(=N/c3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL585951
- Molecule type: Small molecule
- Molecular weight: 502.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.69
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1242.64; units nM; pChEMBL 5.91

## 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: 0.08

Answer: 7.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4551160
- Molecule type: Unknown
- Molecular weight: 433.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.27
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 87.8; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL5280797
- Molecular weight: 476.58
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.58
- LogP: 2.19
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RT112 cells expressing FGFR3 after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: RT-112
- Target name: RT-112
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3348846
- Preferred name: FEXAGRATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 463.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.51
- LogP: 3.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83.8; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4290371
- Molecule type: Small molecule
- Molecular weight: 495.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.8
- LogP: 4.39
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Muscodor albus at 100 ug/ml after 24 hrs
- Assay organism: Muscodor albus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c(-c2cc(-c3ccccc3)on2)cc1-c1cc(-c2ccccc2)on1
- Properties:
- ChEMBL ID: CHEMBL2430058
- Molecule type: Small molecule
- Molecular weight: 396.4
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.52
- LogP: 5.74
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(-c3cc(-c4cc(-c5ccc(C)cc5)[nH]n4)c(O)cc3O)n[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL2430067
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.82
- LogP: 5.83
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NZOV9 cells
- Assay organism: Homo sapiens
- Assay cell type: NZOV9
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2n1CCCC2
- Properties:
- ChEMBL ID: CHEMBL239051
- Molecule type: Small molecule
- Molecular weight: 377.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 110.7
- LogP: 2.09
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccccn12
- Properties:
- ChEMBL ID: CHEMBL239050
- Molecule type: Small molecule
- Molecular weight: 373.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 110.18
- LogP: 2.21
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in human U2OS assessed as reduction in cell viability up to 50 uM incubated for 24 hrs by Alamar blue sye based assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: U2OS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)COc1ccc([C@H]2CC[C@]3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4452696
- Molecule type: Unknown
- Molecular weight: 448.94
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.22
- LogP: 5.29
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.63

## 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: O=C(O)CNC(=O)COc1ccc([C@H]2CC[C@]3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
- Properties:
- ChEMBL ID: CHEMBL4556923
- Molecule type: Unknown
- Molecular weight: 471.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.32
- LogP: 3.75
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CYP3A4 expressed in baculosomes using Vivid DBOMF substrate green measured every 30 sec for 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL549472
- Molecule type: Small molecule
- Molecular weight: 350.5
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.79
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21800; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL402978
- Preferred name: GINGEROL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 294.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.23
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of rotation in rat with unilateral denervation of caudate nucleus at 4 mg/kg, sc
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Br.CCCN(CCC)C(C)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245836
- Molecule type: Small molecule
- Molecular weight: 332.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Br.CC(N)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3245840
- Molecule type: Small molecule
- Molecular weight: 248.12
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 1.57
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug conversion in HEK293 cell extract assessed as m7GDP release at 80 uM measured up to 200 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N.N
- Properties:
- ChEMBL ID: CHEMBL4640425
- Molecule type: Unknown
- Molecular weight: 633.5
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 324.24
- LogP: -0.6
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)NCCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21.N.N
- Properties:
- ChEMBL ID: CHEMBL4635767
- Molecule type: Unknown
- Molecular weight: 649.56
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 304.01
- LogP: 0.34
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro against human recombinant Metabotropic glutamate receptor 5 stably expressed in LtK cells by [Ca2+] flux assay using glutamate as antagonist
- Assay cell type: LtK
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C#Cc2ccccn2)cs1
- Properties:
- ChEMBL ID: CHEMBL65022
- Molecule type: Small molecule
- Molecular weight: 200.27
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 2.25
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: Cc1nc(C#Cc2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL63042
- Molecule type: Small molecule
- Molecular weight: 199.28
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 2.85
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.22