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: Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A kinase was analyzed with a MicroCal iTC200 titration calorimeter (GE Healthcare, Piscataway, N.J.). The protein was exchanged into 100 mM Na/K phosphate (pH 7.4) via PD-10 columns (GE Healthcare Lifesciences; Piscataway, N.J.). A total of 18 aliquots (2.2 uL each) of the protein solution (125 uM) were injected into 200 μL of the inhibitor solution (10 uM) at 25° C. The ITC cell mixture was constantly stirred at 1000 rpm and recorded for 120 seconds between injections. Heat generation due to dilution (blank) was determined in a separate experiment by diluting protein into buffer. The corrected heat values were fitted using a nonlinear least square curve-fitting algorithm (Microcal Origin 7) to obtain the stoichiometry (n), binding constant (Ka, Kd).
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2170435
- Molecule type: Small molecule
- Molecular weight: 385.22
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.14
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.1; units nM; pChEMBL 8.68; comment 371187

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2170434
- Molecule type: Small molecule
- Molecular weight: 374.32
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.14
- LogP: 4.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing human 5-hydroxytryptamine 1A receptor by Panlabs assay
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL38413
- Molecule type: Small molecule
- Molecular weight: 440.56
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 3.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.25; units nM; pChEMBL 9.61

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL43297
- Molecule type: Small molecule
- Molecular weight: 448.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 4.01
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: 5'-nucleotidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]/c(=N/OCc2ccc(C(F)(F)F)cc2)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1
- Properties:
- ChEMBL ID: CHEMBL4551648
- Molecule type: Unknown
- Molecular weight: 559.33
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 192.9
- LogP: 1.21
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.22

## 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 Ki; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: O=c1[nH]/c(=N/OCc2ccc3ccccc3c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4443094
- Molecule type: Unknown
- Molecular weight: 557.39
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 213.13
- LogP: 0.32
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Fyn
- Target name: Tyrosine-protein kinase Fyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2csc3c(/C=C/CNC4CCNCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
- Properties:
- ChEMBL ID: CHEMBL395664
- Molecule type: Small molecule
- Molecular weight: 566.73
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 106.23
- LogP: 5.65
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26200; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CCN(CC)C/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
- Properties:
- ChEMBL ID: CHEMBL232542
- Molecule type: Small molecule
- Molecular weight: 539.71
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.41
- LogP: 6.65
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: k_obs
- Label type: binary
- Binary semantics: stable
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN1C=[N+](CC)[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL355229
- Molecule type: Small molecule
- Molecular weight: 380.3
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 46.71
- LogP: 4.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.32
- QED: 0.76

## 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 k_obs; units s-1; comment Stable

## Query Molecule B
- Canonical SMILES: OCCC1=N[C@H](c2ccc(O)cc2Cl)[C@H](c2ccc(O)cc2Cl)N1
- Properties:
- ChEMBL ID: CHEMBL352561
- Molecule type: Small molecule
- Molecular weight: 367.23
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 85.08
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(NC(=O)C3=NO[C@H]4CC(=O)C=C[C@@]4(O)C3)c(=O)oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL4088667
- Molecule type: Small molecule
- Molecular weight: 414.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.66
- LogP: 1.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=NO[C@H]2CC(=O)[C@@H]3O[C@@H]3[C@@]2(O)C1
- Properties:
- ChEMBL ID: CHEMBL4060818
- Molecule type: Small molecule
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.72
- LogP: -0.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated for its cytotoxic potency against HT-29 cell line
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL82612
- Molecule type: Small molecule
- Molecular weight: 320.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 398.11; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COc1cc(CCc2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL78126
- Molecule type: Small molecule
- Molecular weight: 322.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HN12 cells assessed as increase in DR5 mRNA expression at antiproliferative IC50 over 36 hrs by RT-qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HN12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC1=C[C@@H]2[C@@H]3O[C@](O)(CC[C@H](O)[C@@H](C)C[C@@H](O)C3=O)CC(=O)C3=NCC[C@@]32CC1
- Properties:
- ChEMBL ID: CHEMBL4438634
- Molecule type: Unknown
- Molecular weight: 417.5
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.42
- LogP: 1.5
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=CC1=C[C@@H]2[C@@H]3O[C@]4(CC[C@H](O4)[C@@H](C)C[C@@H](O)C3=O)C[C@H](O)C3=NCC[C@@]32CC1
- Properties:
- ChEMBL ID: CHEMBL4467341
- Molecule type: Unknown
- Molecular weight: 401.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.35
- LogP: 2.33
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tubulin polymerization in human HeLa cells assessed as disrupted microtubule organization at 0.5 uM after 48 hrs by immunohistochemical analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Tubulin
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cn3cc(-c5ccc(C(C)(C)C)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4285370
- Molecule type: Small molecule
- Molecular weight: 654.72
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 132.26
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.26

## 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)Cn3cc(-c5ccc(Br)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4289335
- Molecule type: Small molecule
- Molecular weight: 677.51
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 132.26
- LogP: 4.25
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Dipeptidylpeptidase VIII
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL435882
- Molecule type: Small molecule
- Molecular weight: 565.49
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.73
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C2CCCCC2)cc1)C(=O)O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL183418
- Molecule type: Small molecule
- Molecular weight: 573.61
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 159.26
- LogP: 3.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of fMLP-induced calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: fMet-Leu-Phe receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC1=CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3311300
- Molecule type: Small molecule
- Molecular weight: 894.12
- Heavy atoms: 65
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 209.1
- LogP: 6.6
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3311137
- Molecule type: Small molecule
- Molecular weight: 890.09
- Heavy atoms: 65
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 209.1
- LogP: 5.95
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of LPS-induced NO production in rat peritoneal cells at 1 to 10 uM after 24 hrs using DAR-2 probe by fluorescence assay
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343189
- Molecule type: Small molecule
- Molecular weight: 885.73
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 193.54
- LogP: 4.74
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCOCCOCCOCCOCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343191
- Molecule type: Small molecule
- Molecular weight: 1033.88
- Heavy atoms: 74
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 230.46
- LogP: 4.02
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-5 receptor expressed on CHO cells
- Assay cell type: CHO
- Target name: Somatostatin receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1794035
- Molecule type: Protein
- Molecular weight: 1637.91
- Heavy atoms: 115
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 23
- TPSA: 613.23
- LogP: -4.91
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: CN[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2369750
- Molecule type: Protein
- Molecular weight: 1177.85
- Heavy atoms: 82
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 333.75
- LogP: 2.01
- Rotatable bonds: 19
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome P450 monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCC[C@H](O)[C@@]1(O)/C=C/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL210878
- Molecule type: Small molecule
- Molecular weight: 226.27
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 1.1
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: C[C@H]1CCC[C@](C)(C(F)F)[C@@]1(O)/C=C/C=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL371869
- Molecule type: Small molecule
- Molecular weight: 274.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.01
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TXK preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase TXK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
- Properties:
- ChEMBL ID: CHEMBL5276374
- Molecular weight: 453.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.71
- LogP: 2.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.4; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
- Properties:
- ChEMBL ID: CHEMBL3932338
- Molecule type: Small molecule
- Molecular weight: 483.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.48
- LogP: 4.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.47