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: Inhibition of bovine brain tubulin assembly after 20 mins by spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL220818
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## 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: COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL484145
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect cells
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2/cyclin A
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
- Properties:
- ChEMBL ID: CHEMBL2089032
- Molecule type: Small molecule
- Molecular weight: 433.52
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 121.01
- LogP: 2.85
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]Tyr13-MCH from mouse MCHR1 after 60 mins by microbeta scintillation counting analysis
- Assay organism: Mus musculus
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3785663
- Molecule type: Small molecule
- Molecular weight: 432.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 80.93
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1cc(CN(C)C)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1
- Properties:
- ChEMBL ID: CHEMBL3787333
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.7
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1169811
- Molecule type: Small molecule
- Molecular weight: 491.62
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.21
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C#N)c3)CC2)ncc1Br
- Properties:
- ChEMBL ID: CHEMBL1170591
- Molecule type: Small molecule
- Molecular weight: 517.43
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.86
- LogP: 5.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human ATXbeta using LPC16:0 as substrate measured every 60 sec for 50 mins by choline release assay
- Assay organism: Homo sapiens
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2cn(Cc3ccccc3)c3ccccc23)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL5569276
- Molecular weight: 383.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.6
- LogP: 4.87
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CCCCCn1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5573885
- Molecular weight: 363.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.6
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human Thromboxane A2 synthase
- Target name: Thromboxane-A synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=C(O)CCCCCCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL544150
- Molecule type: Small molecule
- Molecular weight: 461.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.36
- LogP: 4.64
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL557427
- Molecule type: Small molecule
- Molecular weight: 412.94
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 96.36
- LogP: 3.6
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
- Properties:
- ChEMBL ID: CHEMBL469946
- Molecule type: Small molecule
- Molecular weight: 282.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.33
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97; units nM; pChEMBL 7.01

## Query Molecule B
- Canonical SMILES: CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1175
- Preferred name: DULOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 297.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 21.26
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRSK2
- Target name: Serine/threonine-protein kinase BRSK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C1CC1)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL2207198
- Molecule type: Small molecule
- Molecular weight: 450.59
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.41
- LogP: 3.65
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2207208
- Molecule type: Small molecule
- Molecular weight: 369.47
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.76
- LogP: 2.55
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N2CCC[C@H]2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3627969
- Molecule type: Small molecule
- Molecular weight: 478.38
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.05
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CO[C@@H]1C[C@@H](C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)N(c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL3627973
- Molecule type: Small molecule
- Molecular weight: 478.38
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.05
- LogP: 3.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLT3 cells after 48 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-3
- Target name: MOLT-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(-c4ccccc4)nn3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2430499
- Molecule type: Small molecule
- Molecular weight: 464.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.34
- LogP: 3.47
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60990; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: COc1ccc(CCNS(=O)(=O)c2ccc(N=[N+]=[N-])cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2430504
- Molecule type: Small molecule
- Molecular weight: 362.41
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 113.39
- LogP: 3.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CC(NC(=O)C[C@@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL1632676
- Molecule type: Small molecule
- Molecular weight: 468.38
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 3.43
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2350; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dihydroorotate dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)n2nc(SCc3ccc(Cl)cc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL1704856
- Molecule type: Small molecule
- Molecular weight: 306.78
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.31
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(NCCO)c1ccc(-n2cnc3ccccc32)s1
- Properties:
- ChEMBL ID: CHEMBL3690119
- Molecule type: Small molecule
- Molecular weight: 287.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.15
- LogP: 1.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity was evaluated against mouse Somatostatin receptor type 2 (mSSTR-2)
- Target name: Somatostatin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)OC(=O)N1CCC2(CCc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL146022
- Molecule type: Small molecule
- Molecular weight: 560.7
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.75
- LogP: 3.98
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: NCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(CCc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL146128
- Molecule type: Small molecule
- Molecular weight: 501.68
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 103.25
- LogP: 4.01
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against alpha-L-fucosidase in bovine kidney at PH of 6.5; Mixed Inhibition type
- Target name: Tissue alpha-L-fucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1OC(SCN)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL113433
- Molecule type: Small molecule
- Molecular weight: 209.27
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: -1.54
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CC(=O)NCSC1OC(C)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL323048
- Molecule type: Small molecule
- Molecular weight: 251.3
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.02
- LogP: -1.36
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RXRalpha in human HCT116 cells assessed as inhibition of TNFalpha-induced Akt phosphorylation
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL15770
- Preferred name: SULINDAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.36
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## 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: CC(C)c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2337792
- Molecule type: Small molecule
- Molecular weight: 322.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.36
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Mitogen-activated protein kinase kinase kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cncc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5182228
- Molecular weight: 336.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 2.17
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63095.73; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: C#Cc1cc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5182501
- Molecular weight: 336.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 2.17
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.5