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: Binding affinity to duplex DNA by two site-mode surface plasmon resonance analysis
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccccc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccccc21.[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL2207324
- Molecule type: Small molecule
- Molecular weight: 795.59
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 6.25
- LogP: -1.94
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.15

## 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: CC1(C)C(/C=C/C(Cl)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Cl)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Cl)cc21.[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL2207322
- Molecule type: Small molecule
- Molecular weight: 898.92
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 6.25
- LogP: -0.07
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.17

## 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: Metal chelating activity of the compound assessed as Cu2+ complex formation after 30 mins by UV-Vis spectrometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3401009
- Molecule type: Small molecule
- Molecular weight: 413.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.44
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## 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: CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3401002
- Molecule type: Small molecule
- Molecular weight: 427.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 87.44
- LogP: 4.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of deubiquitinase in human K562 cells assessed as accumulation of K48-linked HMW-Ub protein at 50 uM measured after 2 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCc1ccc(OC(=O)Oc2cccc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4543163
- Molecule type: Unknown
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.55
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: NCc1ccc(OC(=O)Oc2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4435850
- Molecule type: Unknown
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.55
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of CYP3A4 in human liver microsomes
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
- Properties:
- ChEMBL ID: CHEMBL3914857
- Preferred name: ZANVIPIXANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 425.32
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.69
- LogP: 2.34
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## 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]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F
- Properties:
- ChEMBL ID: CHEMBL3919664
- Molecule type: Small molecule
- Molecular weight: 424.33
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 2.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SMMC7721 assessed as cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]12Oc3cc4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@@H]1C=C[C@@]2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O
- Properties:
- ChEMBL ID: CHEMBL2333572
- Preferred name: XANTHOQUINODIN A2
- Molecule type: Small molecule
- Molecular weight: 572.52
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 187.89
- LogP: 2.79
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6770; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]12Oc3c(c(O)cc4c3[C@@H]3C=C[C@]5(C4)C(=C(O)c4c(O)cc(C)cc4[C@@H]5O)C3=O)C(=O)C1=C(O)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2333569
- Preferred name: XANTHOQUINODIN B4
- Molecule type: Small molecule
- Molecular weight: 574.54
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 191.05
- LogP: 2.64
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to trypsin
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL209022
- Molecule type: Small molecule
- Molecular weight: 358.4
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 104.03
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 46500; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL378916
- Molecule type: Small molecule
- Molecular weight: 416.44
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 174.13
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H2452 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2452
- Target name: NCI-H2452
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2ccc(-c3ccccc3)cc2n1O
- Properties:
- ChEMBL ID: CHEMBL1688789
- Molecule type: Small molecule
- Molecular weight: 253.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21300; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
- Properties:
- ChEMBL ID: CHEMBL1688790
- Molecule type: Small molecule
- Molecular weight: 321.25
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L117A
- Assay organism: Homo sapiens
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCc2ccccc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL371722
- Molecule type: Small molecule
- Molecular weight: 609.9
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 8.81
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL436874
- Molecule type: Protein
- Molecular weight: 1201.31
- Heavy atoms: 86
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 16
- TPSA: 503.06
- LogP: -3.87
- Rotatable bonds: 34
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mineralocorticoid receptor (hMR)
- Assay organism: Homo sapiens
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL103
- Preferred name: PROGESTERONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.72
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)Nc2ccc3c(c21)C(=C1SCCCS1)Oc1ccc(F)cc1-3
- Properties:
- ChEMBL ID: CHEMBL65929
- Molecule type: Small molecule
- Molecular weight: 411.57
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 21.26
- LogP: 6.99
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitochondrial membrane potential disruption in human T-24 cells assessed as ratio of green/red fluorescence intensity at 8 uM by JC-1 dye based confocal laser scanning microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## 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: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiallergic activity in IgE/Ag-stimulated rat RBL2H3 cells assessed as inhibition of HSA-induced beta-hexosaminidase release preincubated with compound for 30 mins and then stimulated with HSA for 15 mins followed by incubation with P-nitrophenyl-N-acetyl-beta-D-glucosaminide for 2 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: RBL-2H3
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN(CCN(C)C)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL320650
- Molecule type: Small molecule
- Molecular weight: 284.4
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## 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 IC50; relation =; value 411; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN(CCN(C)C)c2ccc(N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4446125
- Molecule type: Unknown
- Molecular weight: 313.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.73
- LogP: 2.89
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human JAK2 catalytic domain expressed in Sf9 cells by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCN(C(=O)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL1630791
- Molecule type: Small molecule
- Molecular weight: 303.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.35
- LogP: 0.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=O)N2CC[C@@H](C)[C@@H](N(C)c3ncnc4[nH]ccc34)C2)sn1
- Properties:
- ChEMBL ID: CHEMBL1630789
- Molecule type: Small molecule
- Molecular weight: 385.5
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.04
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MADAM from SERT in rat brain cortex membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2ccccc2CN(C)C)c(NCc2ccc([N+](=O)[O-])cc2)c1
- Properties:
- ChEMBL ID: CHEMBL496938
- Molecule type: Small molecule
- Molecular weight: 407.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.41
- LogP: 5.73
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc(F)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL525371
- Molecule type: Small molecule
- Molecular weight: 394.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.34
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
- Target name: Short transient receptor potential channel 6
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1905618
- Molecule type: Small molecule
- Molecular weight: 340.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.43
- LogP: 4.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.85

## 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 2030; units nM; comment active

## Query Molecule B
- Canonical SMILES: Cc1cc(N2CCCC2)nc2ccccc12.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1880982
- Molecule type: Small molecule
- Molecular weight: 326.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.43
- LogP: 3.78
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuronal acetylcholine receptor; alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2332278
- Molecule type: Small molecule
- Molecular weight: 404
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 602.56; units nM; pChEMBL 6.22
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2332280
- Molecule type: Small molecule
- Molecular weight: 277.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.42