jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human GST-tagged PDGFR-beta (557-end residues) transphosphorylation activity expressed in baculovirus infected Sf9 cells using poly[Glu:Tyr] (4:1) as substrate after 60 mins
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2nc(Oc3ccccc3)cnc2cc1NC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4085696
- Molecule type: Small molecule
- Molecular weight: 371.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.03
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## 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: Cc1nc2nc(Sc3ccccc3)cnc2cc1NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4094680
- Molecule type: Small molecule
- Molecular weight: 372.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.77
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFP-fused human SPHK1 expressed in CHO cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC#C[C@H](O)[C@H](CO)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL498021
- Molecule type: Small molecule
- Molecular weight: 271.36
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 1.43
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.52

## 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: CCCCC#CC(=O)[C@H](CO)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL495799
- Molecule type: Small molecule
- Molecular weight: 269.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 1.63
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL4176098
- Molecule type: Small molecule
- Molecular weight: 487.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.82
- LogP: 4.33
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4980; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4169983
- Molecule type: Small molecule
- Molecular weight: 472.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 73.83
- LogP: 3.46
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: Kd: For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.14 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C[C@H]1SSC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL6036508
- Molecular weight: 437.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.08
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5500; units nM; pChEMBL 5.26; comment 981309

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C[C@@H]1SSC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5794154
- Molecular weight: 437.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.08
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4098583
- Molecule type: Small molecule
- Molecular weight: 522.41
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 6.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: COc1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4088364
- Molecule type: Small molecule
- Molecular weight: 456.93
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 4.98
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of HDAC1 using Fluor-de-Lys as substrate at 10 uM by spectrofluorometry
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(=S)NCc1ccc(C(F)(F)F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1834369
- Molecule type: Small molecule
- Molecular weight: 338.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.84

## 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: C[C@H](NC(=S)NC(=O)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1834367
- Molecule type: Small molecule
- Molecular weight: 284.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 3.05
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in human P493B cells suspended in human plasma assessed as DON metabolite release at 20 uM incubated for 1 hr
- Assay organism: Homo sapiens
- Assay cell type: P493B
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL4650367
- Preferred name: SIRPIGLENASTAT
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 441.49
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 153.76
- LogP: 1.3
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.21

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

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

## Query Molecule B
- Canonical SMILES: CN(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5414853
- Molecular weight: 459.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 141.21
- LogP: 0.75
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse xenografted with human HT-29 cells assessed as bloody stool at 80 mg/kg/day administered qd measured up to day 21
- Assay organism: Mus musculus
- Assay cell type: HT-29
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3288854
- Molecule type: Small molecule
- Molecular weight: 425.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 80.47
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.64

## 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: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3288855
- Molecule type: Small molecule
- Molecular weight: 410.49
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cyclin B1 expression in human HeLa cells at 10 uM after 24 hrs by immunoblotting
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1-c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2313686
- Molecule type: Small molecule
- Molecular weight: 412.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## 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: COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2-c2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL2313696
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.38
- LogP: 5.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HuH7 cells infected with DENV2 New Guinea C up to 10 uM by microplate alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnc3[nH]cc(NC(=O)Cc4ccccc4)c3c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4553067
- Molecule type: Unknown
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.51

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc3[nH]cc(C#Cc4ccc(C)cc4)c3c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4449852
- Molecule type: Unknown
- Molecular weight: 368.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.14
- LogP: 4.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCc1c[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL33103
- Preferred name: ACETYLSEROTONIN
- Molecule type: Small molecule
- Molecular weight: 218.26
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 1.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20950; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CSC(=S)NCc1c[nH]c2ccc(Br)cc12
- Properties:
- ChEMBL ID: CHEMBL4547525
- Molecule type: Unknown
- Molecular weight: 315.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 27.82
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was evaluated for analgesic activity in a mouse hotplate test; IA= Inactive at the dose level of 20 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC1CC2(C)c3ccccc3CC(C2C)N1C
- Properties:
- ChEMBL ID: CHEMBL54264
- Molecule type: Small molecule
- Molecular weight: 243.39
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.62
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.73

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC[C@@]1(C)CC2(C)CC(Cc3ccccc32)N1C
- Properties:
- ChEMBL ID: CHEMBL2115460
- Molecule type: Small molecule
- Molecular weight: 255.41
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Serratia marcescens NCTC 10211 nitroreductase assessed as fluorescent colonies after 24 hrs by fluorescence staining
- Assay organism: Serratia marcescens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2cc(Cl)ccc2[N+](=O)[O-])nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1774723
- Molecule type: Small molecule
- Molecular weight: 287.71
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 60.96
- LogP: 3.8
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.53

## 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=[N+]([O-])c1ccccc1-c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1774677
- Molecule type: Small molecule
- Molecular weight: 240.22
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 69.17
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Francisella tularensis IMPDH expressed in Escherichia coli BL21(DE3) deletion in guaB gene using IMP as substrate preincubated for 10 mins followed by substrate addition in presence of NAD by spectrophotometer
- Assay organism: Francisella tularensis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2348796
- Molecule type: Small molecule
- Molecular weight: 428.28
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.25
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2348823
- Molecule type: Small molecule
- Molecular weight: 409.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.25
- LogP: 5.45
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as inhibition of cell growth after overnight incubation by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5429660
- Molecular weight: 425.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.08
- LogP: 3.89
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 590; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1[nH]c2cc(OC)ccc2c1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5433970
- Molecular weight: 439.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.08
- LogP: 4.28
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.62