jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells after 48 hrs by MTT 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: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL61
- Preferred name: PODOFILOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.68
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4ccc(C(F)(F)F)cc4)n3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4098526
- Molecule type: Small molecule
- Molecular weight: 507.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.12
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Histone deacetylase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc3ccccc3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL5417858
- Molecular weight: 396.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.11
- LogP: 4.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.44

## 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: O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3110004
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.14
- LogP: 5.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human androgen receptor expressed in COS7 cells assessed as luciferase activity after 24 hrs by reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1934443
- Molecule type: Small molecule
- Molecular weight: 312.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 65.4
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.73

## 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 EC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL27769
- Preferred name: STANOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.96
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Nuclear factor NF-kappa-B complex
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Nc1ccc2c(CSC(=S)N3CCCC3)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3393223
- Molecule type: Small molecule
- Molecular weight: 392.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.78
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## 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
- type Activity; comment Active
- type Activity; comment Active
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5430753
- Molecular weight: 941.21
- Heavy atoms: 65
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 324.79
- LogP: -1.65
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.04

## 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: Antimigratory activity against human SGC7901 cells after 12 to 48 hrs by wound-healing 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: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=C/c2ccc(Br)cc2)/OC1=O
- Properties:
- ChEMBL ID: CHEMBL2441248
- Molecule type: Small molecule
- Molecular weight: 499.45
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 5.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8600; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=C/c2ccc(F)cc2)/OC1=O
- Properties:
- ChEMBL ID: CHEMBL206838
- Molecule type: Small molecule
- Molecular weight: 438.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(OCc4cn(CCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL2386907
- Molecule type: Small molecule
- Molecular weight: 602.65
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 170.69
- LogP: 2.88
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to C-terminal GST-tagged full-length recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) by ITC analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL485818
- Preferred name: BAICALIN
- Molecule type: Small molecule
- Molecular weight: 446.36
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 187.12
- LogP: 0.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 11500; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL8260
- Preferred name: BAICALEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AbsAC40_uM
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Muscle fiber viability imaging assay, in the presence of simvastatin Measured in Cell-Based System Using Imaging - 2112-03_Other_Dose_DryPowder_Activity. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL2136986
- Molecule type: Small molecule
- Molecular weight: 547.62
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.18
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## 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; relation =; value 19.47; units uM; comment active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL2145281
- Molecule type: Small molecule
- Molecular weight: 694.79
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 167.72
- LogP: 5.25
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human WI38 cells measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](CCSC)N3C(=O)C5C6CCC(O6)C5C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL3967507
- Molecule type: Small molecule
- Molecular weight: 680.73
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 159.16
- LogP: 2.51
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30400; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CN3C(=O)C5C6CCC(O6)C5C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL3968512
- Molecule type: Small molecule
- Molecular weight: 606.58
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 159.16
- LogP: 1.39
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor; alpha4/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)N1CCCNCC1
- Properties:
- ChEMBL ID: CHEMBL3622606
- Molecule type: Small molecule
- Molecular weight: 171.24
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: -0.04
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50000; units nM; pChEMBL 4.3
- type Ki; relation =; value 50118.72; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CNC(=O)OCCC(C)N(C)C
- Properties:
- ChEMBL ID: CHEMBL466400
- Molecule type: Small molecule
- Molecular weight: 174.24
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 0.68
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MES-SA/Dx5 cells after 96 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MES-SA/Dx5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)=CC(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
- Properties:
- ChEMBL ID: CHEMBL2402007
- Preferred name: (-)-PRANTSCHIMGIN
- Molecule type: Small molecule
- Molecular weight: 328.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: COc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL416
- Preferred name: METHOXSALEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 216.19
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 2.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SERT
- Assay organism: Homo sapiens
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL198019
- Molecule type: Small molecule
- Molecular weight: 232.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: CCN(CC)CC1CC1c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL250962
- Molecule type: Small molecule
- Molecular weight: 253.39
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CEM-TK(+)
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)c3ccccc3)OCCSC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL340610
- Molecule type: Small molecule
- Molecular weight: 675.68
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 191.75
- LogP: 5.12
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COC(=O)C(CC(C)C)NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL48416
- Molecule type: Small molecule
- Molecular weight: 507.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.95
- LogP: 2.68
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Activity Assay: Binding affinity of the present compound for human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor was measured by the following procedures.CHO cell membrane fraction in which human 5-HT1A receptor, human 5-HT2A receptor, and human D2 receptor were expressed was purchased from PerkinElmer, Inc. In a test for evaluating binding affinity, a test compound dissolved in dimethylsulfoxide (DMSO) and each receptor membrane sample diluted in buffer were mixed with [3H]8-OH-DPAT, [3H]Ketanserin, or [3H]Spiperone (all purchased from PerkinElmer, Inc.) for 5-HT1A receptor, 5-HT2A receptor, and D2 receptor, respectively. Each mixture was incubated at room temperature for 60 minutes. Then, the mixture was added quickly on a glassfiber filter plate (Multiscreen FB, Millipore, Inc.) coated with 0.3% aqueous polyethylenimine, and vacuum-filtered. Radioactivity remaining on the filter was measured with a liquid scintillation counter (PerkinElmer, Inc.). Binding inhibition rate was calculated from the following formula.
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc2c1C(=O)N(CCN1CCN(c3nsc4ccccc34)CC1)CCC2
- Properties:
- ChEMBL ID: CHEMBL5998655
- Molecular weight: 410.55
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.5
- LogP: 2.24
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17.9; units nM; pChEMBL 7.75; comment 946504

## Query Molecule B
- Canonical SMILES: Cn1ncc2c1C(=O)N(CCN1CCC(c3noc4ccccc34)CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL5766810
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.4
- LogP: 2.44
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound assessed as imine hydrolysis at pH 1 HCl solution incubated for 24 hrs under shaking condition
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/c5ccc([N+](=O)[O-])cc5)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL4440514
- Molecule type: Unknown
- Molecular weight: 548.53
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 184.48
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.15

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/Nc2nc(-c3c(O)c(C)c(O)c4c3OC3=CC(O)=C(C(C)=O)C(=O)[C@@]34C)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL4446104
- Molecule type: Unknown
- Molecular weight: 533.56
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 150.57
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1