jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of RANKL expression in neonatal Swiss mouse calvariae bone co-cultured with human MDA-MB-231 cells measured on day 7 post treatment by SYBR green-dye based RT-qPCR analysis
- Assay organism: Mus musculus
- Assay tissue: Bone element
- Assay cell type: MDA-MB-231
- Target name: Bone
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1C2NN=C(c3ccc(Cl)cc3)C2C(c2cccc(F)c2)N1CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4588015
- Molecule type: Unknown
- Molecular weight: 472.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.49
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## 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: Cc1ccc(N2C(=O)C3NN=C(c4ccc(Cl)cc4)C3C2c2cccc(F)c2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4546692
- Molecule type: Unknown
- Molecular weight: 498.78
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.7
- LogP: 5.63
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant on human somatostatin receptor type 3
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCc1nc(-c2csc3ccccc23)cn2cc(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL166247
- Molecule type: Small molecule
- Molecular weight: 384.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.21
- LogP: 5.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)NC1CCCCC1)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
- Properties:
- ChEMBL ID: CHEMBL165402
- Molecule type: Small molecule
- Molecular weight: 475.66
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.31
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against p53-null human NCI-H1299 cells assessed as reduction in cell viability at 0.47 to 15 uM incubated for 3 days by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccc(CNC)cc2c2ccc(-c3cc(C)cs3)cc21
- Properties:
- ChEMBL ID: CHEMBL5620300
- Molecular weight: 334.49
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 16.96
- LogP: 5.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCn1c2ccc(CNCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
- Properties:
- ChEMBL ID: CHEMBL5618784
- Molecular weight: 1014.28
- Heavy atoms: 73
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 139.3
- LogP: 9.45
- Rotatable bonds: 27
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis
- Assay cell type: Sf9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(-c2nnc(SCc3ccccc3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL1929314
- Molecule type: Small molecule
- Molecular weight: 328.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.38
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26060; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: Fc1ccccc1-c1nnc(SCc2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL1929303
- Molecule type: Small molecule
- Molecular weight: 286.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.92
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Target name: Neuropeptide S receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCCCCc1ccccc1.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1472563
- Molecule type: Small molecule
- Molecular weight: 608.67
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.42
- LogP: 5
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.13

## 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 Potency; value 12.67; units nM; comment Active
- type Potency; value 705.1; units nM; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CCc1ccccc1)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2
- Properties:
- ChEMBL ID: CHEMBL1356332
- Molecule type: Small molecule
- Molecular weight: 457.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 6.49
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells expressing mutant KRAS incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(/C=C/CO)c(NS(=O)(=O)c2cccs2)cc2c1OCCO2
- Properties:
- ChEMBL ID: CHEMBL4286687
- Molecule type: Small molecule
- Molecular weight: 383.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.09
- LogP: 2.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39100; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: O=c1ccoc2c3c(cc(NS(=O)(=O)c4cccs4)c12)OCO3
- Properties:
- ChEMBL ID: CHEMBL4293825
- Molecule type: Small molecule
- Molecular weight: 351.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.84
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells measured after 48 hrs by MTT 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: CCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4455128
- Molecule type: Unknown
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.57
- LogP: 3.39
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81260; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4516488
- Molecule type: Unknown
- Molecular weight: 527.79
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 94.22
- LogP: 6.95
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK293T cell membranes
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O/N=C1/c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4467840
- Molecule type: Unknown
- Molecular weight: 401.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.07
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 398.11; units nM; pChEMBL 6.4
- type Ki; relation =; value 407; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4570411
- Molecule type: Unknown
- Molecular weight: 353.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.44
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Fluorescence-polarization-based biochemical polarscreen dose response binding assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1360615
- Molecule type: Small molecule
- Molecular weight: 479.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.66
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## 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 IC50; value 152; units nM; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)N1N=C(c2ccccc2)CC1c1cn(Cc2ccccc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1334877
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.6
- LogP: 5.39
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MEK-1 activity
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N/C(=N\CCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL214636
- Molecule type: Small molecule
- Molecular weight: 522.46
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 105.23
- LogP: 5.12
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 147; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(C(C)(C)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL385703
- Molecule type: Small molecule
- Molecular weight: 410.54
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 103.76
- LogP: 4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NNC(=O)c1ncccc1O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4218660
- Molecule type: Small molecule
- Molecular weight: 336.14
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 1.62
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17260; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: O=C(NNC(=O)c1ccccn1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4202634
- Molecule type: Small molecule
- Molecular weight: 275.69
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.09
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Galleria mellonella larvae assessed as signs of melanization at 100 uM
- Assay organism: Galleria mellonella
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1C=C(CBr)C(=C(Br)Br)O1
- Properties:
- ChEMBL ID: CHEMBL5401601
- Molecular weight: 346.8
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.82
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## 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=CC(=O)OC1=C(Br)Br
- Properties:
- ChEMBL ID: CHEMBL5434137
- Molecular weight: 267.9
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.45
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human DU145 cells assessed as nuclear fragmentation at 0.5 to 1 uM after 24 hrs by Hoechst staining based fluorescence microscopic method
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4284298
- Molecule type: Small molecule
- Molecular weight: 614.61
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 141.49
- LogP: 3.44
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.29

## 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: COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)c3cn(-c5ccc(C(F)(F)F)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4282709
- Molecule type: Small molecule
- Molecular weight: 652.58
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 132.26
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FDPS (unknown origin)
- Assay organism: Homo sapiens
- Target name: Farnesyl pyrophosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL319144
- Preferred name: MINODRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 322.15
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 152.59
- LogP: -0.12
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4303669
- Preferred name: ZOLEDRONIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 290.11
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 184.61
- LogP: -1.94
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in human-derived p53-competent TK6 cells expressing GADD45a-dependent green fluorescent protein assessed as decrease in cell viability after 48 hrs in presence of Sprague-Dawley rat S9 fraction by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: TK6
- Target name: TK6
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@](C)(=N)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4226421
- Molecule type: Small molecule
- Molecular weight: 508.71
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.76
- LogP: 4.94
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## 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: CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@@](C)(=N)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4226803
- Molecule type: Small molecule
- Molecular weight: 508.71
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.76
- LogP: 4.94
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0