jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AbsAC40_uM
- Label type: binary
- Binary semantics: activity
- Target name: Transcription factor SKN7
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)

## Reference Molecule A
- Canonical SMILES: C(=N\NC1=Nc2cccc3cccc1c23)/c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3191763
- Molecule type: Small molecule
- Molecular weight: 272.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.64
- LogP: 3.25
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## 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 AbsAC40_uM; value 5.47; units uM; comment active

## Query Molecule B
- Canonical SMILES: O=C(O)C(F)(F)F.Oc1cc(Nc2ccccc2)cc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL1434912
- Molecule type: Small molecule
- Molecular weight: 350.3
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.45
- LogP: 4.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Molecular glue activity at CRBN/HiBiT-tagged GSPT1 in human MOLT-4 cells assessed as induction of GSPT1 degradation at 3 uM pretreated with MLN4924 at 1 uM for 1 hr followed by compound treatment and measured after 3 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: Protein cereblon/GSPT1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Cl)c1OCCNS(=O)(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL5595471
- Molecular weight: 506.97
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 1.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## 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: CCC(C)(CCNS(=O)(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL5572570
- Molecular weight: 528.63
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 2.46
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on Na+/K+ ATPase activity in rat PC12 cells assessed as inorganic phosphate liberation using ATP as substrate at 50 uM after 1 hr by colorimetric analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CCCC[C@@]1(O)C(=O)C=C2c1ccco1
- Properties:
- ChEMBL ID: CHEMBL2337716
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 2.56
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## 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@]12CCCC[C@@]1(O)C(=O)C[C@H]2c1ccoc1
- Properties:
- ChEMBL ID: CHEMBL2337717
- Molecule type: Small molecule
- Molecular weight: 234.29
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HEC-1B cells expressing mutant KRAS assessed as reduction in cell growth incubated for 72 hrs by CyQuant proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: HEC-1B
- Target name: HEC-1B cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4859726
- Molecule type: Unknown
- Molecular weight: 440.63
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 6.29
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H](C)N(CC=C(c2ccccc2)c2ccccc2)CCN2CCN(C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4858481
- Molecule type: Unknown
- Molecular weight: 469.67
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 18.95
- LogP: 5.44
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate up to 10 uM by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3633720
- Molecule type: Small molecule
- Molecular weight: 316.79
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.89

## 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: COc1cccc(C(=O)NCC(=O)N[C@@H](C)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL3633881
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human telomeric 23 G4 quadruplex DNA assessed as change in chiral structure at 10 molar equiv to DNA measured after 10 mins by circular dichroism spectroscopic analysis
- Assay organism: Homo sapiens
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)Nc1c(-c2ccc(Cl)cc2)nc2[nH]c(=O)c3ncn(CCN4CCOCC4)c3n12
- Properties:
- ChEMBL ID: CHEMBL4462923
- Molecule type: Unknown
- Molecular weight: 469.98
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.48
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## 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: CN(C)c1ccc(-c2nc3c4ncn(CCN5CCOCC5)c4ncn3c2NC(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4570106
- Molecule type: Unknown
- Molecular weight: 462.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.75
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SGC7901 cells assessed as cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C\C(=O)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4281718
- Molecule type: Small molecule
- Molecular weight: 318.16
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17800; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: Nc1c(Cl)cc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4288116
- Molecule type: Small molecule
- Molecular weight: 333.17
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Lactate efflux inhibition assay (SNU-398)
- Assay organism: Homo sapiens
- Target name: Monocarboxylate transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL4802043
- Preferred name: MSC-4381
- Molecule type: Unknown
- Molecular weight: 537.98
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 127.71
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## 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 IC50; relation >; value 4000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)O)ncc1C#Cc1ccccc1NS(=O)(=O)c1cccc2c(N(C)C)ccnc12
- Properties:
- ChEMBL ID: CHEMBL4802046
- Preferred name: MSC-0516
- Molecule type: Unknown
- Molecular weight: 502.55
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 121.72
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis ATCC 6633 after 16 to 20 hrs
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H]3[C@H]4N[C@H](C[C@H]4[C@@H]4OCCN4[C@@H]23)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL507857
- Molecule type: Small molecule
- Molecular weight: 403.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 111.57
- LogP: -1.88
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.46

## 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: COc1c(C)c(O)c2c(c1O)[C@@H](CO)N1[C@H]3[C@@H]4[C@@H](C[C@H]([C@H]1O)N4C)[C@@H]1OCCN1[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL458474
- Preferred name: DIHYDRONAPHTHYRIDINOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 419.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 109.1
- LogP: -0.13
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSP90-mediated antiapoptotic activity in human WBA cells assessed as increase in caspase-7 activity at 10 uM after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: WBA
- Target name: Heat shock protein HSP 90-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2C[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL468439
- Preferred name: CYCLOPROPARADICICOL
- Molecule type: Small molecule
- Molecular weight: 362.81
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 3.56
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.69

## 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: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL109480
- Preferred name: TANESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 585.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 166.28
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on telomerase mRNA expression in human PC3 cells at 20 uM incubated for 48 hrs by real-time RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](n3cc(C[Se]c4ccc(NC(=S)Nc5cccc(S(N)(=O)=O)c5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4634543
- Molecule type: Unknown
- Molecular weight: 691.65
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 199.25
- LogP: -0.06
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.12

## 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: Cc1cn([C@H]2C[C@H](n3cc(COc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4638841
- Molecule type: Unknown
- Molecular weight: 478.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 184.42
- LogP: -0.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL160998
- Molecule type: Small molecule
- Molecular weight: 412.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.92
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.12; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL161916
- Molecule type: Small molecule
- Molecular weight: 422.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.93
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells incubated for 72 hrs by CCK8 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@@]23C(=O)[C@@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H]2CC[C@@H]1[C@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4468973
- Molecule type: Unknown
- Molecular weight: 532.59
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 139.34
- LogP: 2.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(F)c(F)c4F)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4540426
- Molecule type: Unknown
- Molecular weight: 522.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.7 expressed in HEK293 cells by FLIPR method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL3341988
- Molecule type: Small molecule
- Molecular weight: 353.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.65
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 133; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3341991
- Molecule type: Small molecule
- Molecular weight: 443.38
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 129.46
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WIN35428 from recombinant human dopamine transporter by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4859847
- Molecule type: Unknown
- Molecular weight: 373.8
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.15
- LogP: 2.59
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## 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: C[C@H](Cc1ccccc1)Oc1ccc(-c2nnn(C[C@@H](N)CC(=O)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4870263
- Molecule type: Unknown
- Molecular weight: 381.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.15
- LogP: 2.15
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.58