jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium phlei after 24 hrs by agar well diffusion method
- Assay organism: Mycolicibacterium phlei
- Target name: Mycolicibacterium phlei
- Target type: ORGANISM
- Target organism: Mycolicibacterium phlei

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc2ccccc2c1)NNCC(=O)Nc1nccs1
- Properties:
- ChEMBL ID: CHEMBL1950008
- Molecule type: Small molecule
- Molecular weight: 356.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.35
- LogP: 1.93
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

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

## Reference Molecule A Other ChEMBL Evidence
- type DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=N\NC(=O)COc1ccc2ccccc2c1)/C(=N\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1950005
- Molecule type: Small molecule
- Molecular weight: 535.03
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.22
- LogP: 5.26
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of lysosome dysfunction in human SH-SY5Y cells at 5 uM incubated for 24 hrs by lyso-tracker red DND-99 based confocal microscopic method
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncc2c(n1)-c1c([nH]c3ccc(-c4ccc(F)cc4)cc13)CCC2
- Properties:
- ChEMBL ID: CHEMBL5171753
- Molecular weight: 344.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 4.5
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- 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: CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
- Properties:
- ChEMBL ID: CHEMBL5174830
- Molecular weight: 331.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.83
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Glycogen synthase kinase-3 beta in human SH-SY5Y cells after 2 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(OC)c([C@H]4O[C@H](C(=O)N[C@H](C)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4646033
- Molecule type: Unknown
- Molecular weight: 613.54
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 166.15
- LogP: 2.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(=O)c3c(OC)c([C@H]4O[C@H](C(=O)N[C@@H](C)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4640300
- Molecule type: Unknown
- Molecular weight: 613.54
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 166.15
- LogP: 2.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory effect against thromboxane A2 synthase binding to bovine platelets
- Assay organism: Bos taurus
- Target name: Thromboxane-A synthase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(CCSC1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL114424
- Molecule type: Small molecule
- Molecular weight: 469.58
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.91
- LogP: 4.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
- Properties:
- ChEMBL ID: CHEMBL324130
- Molecule type: Small molecule
- Molecular weight: 455.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.7
- LogP: 4.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Neuroprotective activity in primary neocortical neuron (unknown origin) assessed as inhibition of 4-AP-induced spontaneous calcium channel oscillation amplitude measured after 15 min by Fluo-4AM dye based fluorescence assay
- Assay organism: Not specified
- Assay cell type: Primary neocortical neuron
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1O)[C@](C)(c1ccc(O)c(O)c1)C(=O)C=C2C(C)C
- Properties:
- ChEMBL ID: CHEMBL5188378
- Molecular weight: 338.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 4.04
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## 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 5360; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1O)C(=O)[C@](C)(c1ccc(O)c(O)c1)C=C2C(C)C
- Properties:
- ChEMBL ID: CHEMBL5174024
- Molecular weight: 338.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human MCF7 cells assessed as accumulation of cells at S phase at 10 uM after 24 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6ccc5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1779239
- Molecule type: Small molecule
- Molecular weight: 482.49
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.02
- LogP: 2.98
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.22

## 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=C1NC(=O)c2c1c1c3ccccc3ccc1c1c2c2ccccc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL1779243
- Molecule type: Small molecule
- Molecular weight: 452.47
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.79
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells at lag phase of growth after 48 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: COC(=O)C1=C(/C=C(\C(=O)OC)C(C)C)[C@@H]2C[C@H]3C(C)(C)CCC[C@]13C(=O)O2
- Properties:
- ChEMBL ID: CHEMBL1081702
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.42

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1c(C(C)C)cc2c(c1OC)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@@H]2OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1081336
- Molecule type: Small molecule
- Molecular weight: 464.6
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 6.09
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
- Assay organism: Leishmania donovani
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
- Properties:
- ChEMBL ID: CHEMBL4104296
- Molecule type: Small molecule
- Molecular weight: 350.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.45
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
- Properties:
- ChEMBL ID: CHEMBL4082981
- Molecule type: Small molecule
- Molecular weight: 400.28
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.24
- LogP: 3.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mouse 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
- Assay organism: Mus musculus
- Assay cell type: CHO-K1
- Target name: 11-beta-hydroxysteroid dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N(C)S(=O)(=O)c4ccc(C)c(F)c4)CC1)C(C3)C2
- Properties:
- ChEMBL ID: CHEMBL3741842
- Molecule type: Small molecule
- Molecular weight: 478.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.78
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.64

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3741672
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Potassium voltage-gated channel subfamily A member 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(/C=C/CNC(=O)c2cc(Br)c[nH]2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL3621636
- Molecule type: Small molecule
- Molecular weight: 310.15
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 99.59
- LogP: 1.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
- Properties:
- ChEMBL ID: CHEMBL444449
- Molecule type: Small molecule
- Molecular weight: 350.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.81
- LogP: 4.78
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Poly A-Poly U RNA measured at 299 nm wavelength at < 0.3 compound to polynucleotide ratio by circular dichroism spectroscopy
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: Cl.Cl.N=C(N)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(=N)N)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3215645
- Molecule type: Small molecule
- Molecular weight: 474.35
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 170.83
- LogP: 3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## 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: CC(C)NC(=N)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(=N)NC(C)C)cc3)n2)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216534
- Molecule type: Small molecule
- Molecular weight: 558.51
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 142.85
- LogP: 5.08
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
- Assay cell type: CHO
- Target name: Substance-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1262
- Preferred name: OXICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.13
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.41
- LogP: 6.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3221.8; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration of the compound was determined against L1210 cell line
- Assay organism: Homo sapiens
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CCC1CCCC1)N(O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL179044
- Molecule type: Small molecule
- Molecular weight: 267.76
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: O=C(CC1CCCCC1)N(O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL180169
- Molecule type: Small molecule
- Molecular weight: 267.76
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Inhibition for Dopamine D2 Receptor: Buffer solution: 50 mM Tris-HCl (35409-45, Nacalai Tesque) (pH 7.4) containing 120 mM NaCl (31320-05, Nacalai Tesque), 1 mM MgCl.06HO (20909-55, Nacalai Tesque), 5 mM KCl (28514-75, Nacalai Tesque) and 2 mM CaCl) (067-31, NAKARAI CHEMICALS, LTD.)Radioligand: (final concentration) 1.2 nM [H]-Methylspiperone ([HN-methyl-]-Methylspiperone, NET-856, 83.8 Ci/mmol, PerkinElmer) Non-specific ligand: (final concentration) 10 μM Butaclamol [(+)-Butaclamol Hydrochloride, D033, Sigma] SPA beads solution: SPA beads [WGA PVT SPA Scintillation Beads, RPNQ0001 (500 mg), RPNQ0060 (2 g), PerkinElmer] (0.2 mg/well)Incubation time and temperature: 120 min at 25° C.Kd: 0.27 nM(Preparation of Solutions of Non-Specific Ligand or the Compounds of the Present Invention)Butaclamol or the compounds of the present invention were weighed and DMSO was added to make a 10 mM solution. This solution was diluted to each concentration.(Preparation of Radioligand Solution),[H]-Methylspiperone was weighed and the buffer solution was added to make a 3.6 nM solution.(Preparation of SPA Beads Solution) SPA beads were weighed and stirred in water to make a 50 mg/mL solution. Using this solution, a mixture with the cell membranes was prepared.
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(C(=O)NC34CCC(CCN5CCc6nc(OCC(F)(F)F)sc6CC5)(CC3)CC4)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL5837758
- Molecular weight: 561.67
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.28
- LogP: 5.28
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8; comment 1258924

## Query Molecule B
- Canonical SMILES: Cn1cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5sc([C@H]6C[C@@H](F)C6)nc5C4)CC3)cccc2n1
- Properties:
- ChEMBL ID: CHEMBL5936034
- Molecular weight: 495.67
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.05
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB3-1 cells after 96 hrs by microculture tetrazolium assay
- Assay organism: Homo sapiens
- Assay cell type: KB 3-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(OCC(COC(C)=O)OC(C)=O)cc2c1c(=O)c1ccccc1n2C
- Properties:
- ChEMBL ID: CHEMBL575123
- Molecule type: Small molecule
- Molecular weight: 413.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 93.06
- LogP: 2.57
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37800; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: COc1cc(OCC2CO2)cc2c1c(=O)c1ccccc1n2C
- Properties:
- ChEMBL ID: CHEMBL575139
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.99
- LogP: 2.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.92