jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-ZM 241,385 from human A2A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(NCCc2ccc(O)cc2)nc2sc(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL4126116
- Molecule type: Small molecule
- Molecular weight: 363.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.95
- LogP: 3.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 96; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: Cc1nc2c(N)nc(Nc3ccccc3)nc2s1
- Properties:
- ChEMBL ID: CHEMBL4128862
- Molecule type: Small molecule
- Molecular weight: 257.32
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.72
- LogP: 2.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2336043
- Molecule type: Small molecule
- Molecular weight: 507.63
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.68
- LogP: 5.02
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## 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: 0.17

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U-251 cells assessed as reduction in cell viability incubated for 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])CCCCN=C=S
- Properties:
- ChEMBL ID: CHEMBL48802
- Preferred name: SULFORAPHANE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 177.29
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.42
- LogP: 1.25
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22470; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCC[S+]([O-])CCCCN=C=S)c1
- Properties:
- ChEMBL ID: CHEMBL5275838
- Molecular weight: 455.65
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.88
- LogP: 5.53
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulatory activity in BALB/c mouse assessed as increase in granulocyte count in peripheral blood at 100 ug, ip after 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)OC(O)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL591669
- Molecule type: Small molecule
- Molecular weight: 828.72
- Heavy atoms: 56
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 26
- TPSA: 426.98
- LogP: -11.92
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## 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: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CO)OC(O)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL600078
- Molecule type: Small molecule
- Molecular weight: 990.86
- Heavy atoms: 67
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 31
- TPSA: 506.13
- LogP: -14.1
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccccn2)cc2c(CN3CCCCC3)n[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2023185
- Molecule type: Small molecule
- Molecular weight: 607.76
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.69
- LogP: 6.18
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.6; units nM; pChEMBL 8.18

## Query Molecule B
- Canonical SMILES: Cc1cc(CC(OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2cccc(Br)n2)cc2cn[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2024595
- Molecule type: Small molecule
- Molecular weight: 589.49
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.45
- LogP: 5.96
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of NAE (unknown origin) assessed as decrease in NAE-mediated Ubc12-NEDD8 conjugation levels at 10 uM preincubated for 10 mins followed by Mg2+ and various concentrations of ATP addition measured after 60 mins by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: NEDD8 activating enzyme
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## 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: NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1231160
- Preferred name: PEVONEDISTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 443.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.36
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CSc1nnc(Nc2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL5183264
- Molecular weight: 542.65
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 120.76
- LogP: 4.94
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16380; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: Cc1cccc(Nc2nnc(SCC(O)CO/N=C3/C(=C4/C(=O)Nc5ccccc54)Nc4ccccc43)s2)c1C
- Properties:
- ChEMBL ID: CHEMBL5172402
- Molecular weight: 570.7
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 120.76
- LogP: 5.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV genotype 2a JFH5a replicon NS5A in infected human Huh 7.5.1 cells assessed as reduction in viral RNA replication incubated for 3 days by luciferase reporter gene assay
- Assay organism: Hepatitis C virus subtype 2a
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(OS(=O)(=O)Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c3)c2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4059621
- Molecule type: Small molecule
- Molecular weight: 834.95
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 227.24
- LogP: 5.26
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.88; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(OS(=O)(=O)Oc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4094860
- Molecule type: Small molecule
- Molecular weight: 788.88
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 228.08
- LogP: 3.01
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 9.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against pupae stage Aedes aegypti Rockefeller
- Assay organism: Aedes aegypti
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5272199
- Molecular weight: 584.4
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 18
- TPSA: 307.22
- LogP: -2.35
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.08

## 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: O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5277815
- Molecular weight: 483.34
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 258.01
- LogP: -2.57
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Humanized-Xenopus MDM2 (13-119 amino acids) interaction with p53 by SPR analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2386346
- Preferred name: RO-5045337
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 727.8
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.52
- LogP: 7.75
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CC1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL2407608
- Molecule type: Small molecule
- Molecular weight: 305.21
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 4.8
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Noncompetitive inhibition of Clostridium welchii neuraminidase by Dixon plot
- Assay organism: Clostridium perfringens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)=CC1Oc2cc(O)ccc2-c2oc3cc4c(c(O)c3c(=O)c21)C=CC(C)(C)O4
- Properties:
- ChEMBL ID: CHEMBL230558
- Preferred name: CUDRAFLAVONE A
- Molecule type: Small molecule
- Molecular weight: 418.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 5.46
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 44370; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL218741
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL4089402
- Molecule type: Small molecule
- Molecular weight: 437.35
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 101.9
- LogP: 1.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.71; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc(F)c(F)c1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL4100727
- Molecule type: Small molecule
- Molecular weight: 447.29
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 110.69
- LogP: 1.92
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity evaluated against human jurkat cell line in cellular assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)C(=O)Nc1cc(F)c(F)c(F)c1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL327211
- Molecule type: Small molecule
- Molecular weight: 613.41
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 150.9
- LogP: 2.49
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)C(=O)NC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL91279
- Molecule type: Small molecule
- Molecular weight: 547.5
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 150.9
- LogP: 1.74
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Opioid receptors; delta & kappa
- Target type: SELECTIVITY GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C\c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
- Properties:
- ChEMBL ID: CHEMBL108608
- Molecule type: Small molecule
- Molecular weight: 488.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 48.49
- LogP: 6.19
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL19019
- Preferred name: NALTREXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as growth inhibition after 48 hrs by sulphorhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(F)c(F)c4)[C@@H]3CC[C@@]2(C)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL3613394
- Molecule type: Small molecule
- Molecular weight: 390.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.37
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CC1=C2[C@H]3OC(=O)[C@@H](CSc4nc5ccccc5c(=O)[nH]4)[C@@H]3CC[C@@]2(C)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL3613401
- Molecule type: Small molecule
- Molecular weight: 422.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.12
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.69