jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(N)=O)n2nc(C(C)(C)C)cc2n1
- Properties:
- ChEMBL ID: CHEMBL1986684
- Molecule type: Small molecule
- Molecular weight: 232.29
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.28
- LogP: 1.43
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.81

## 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 Ki; relation >; value 100000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)Nc2ccc(-c3c(Cc4cccnc4)sc4ncnc(N)c34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1983846
- Molecule type: Small molecule
- Molecular weight: 466.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.82
- LogP: 5.88
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: Streptomyces griseus
- Target type: ORGANISM
- Target organism: Streptomyces griseus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)O2
- Properties:
- ChEMBL ID: CHEMBL4225975
- Molecule type: Small molecule
- Molecular weight: 329.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.33

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)N/C(=C\C(=O)c1ccc(C3CCCCC3)cc1)C(=O)O2
- Properties:
- ChEMBL ID: CHEMBL4226872
- Molecule type: Small molecule
- Molecular weight: 361.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 5.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of kelch domain of Keap1 (unknown origin) interaction to high affinity ETGE motif from Nrf2 by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Keap1/Nrf2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc(-n2cc(-c3cccc([N+](=O)[O-])c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL3617832
- Molecule type: Small molecule
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.09
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12700; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cccc(-c2cn(-c3cccc([N+](=O)[O-])c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL3617796
- Molecule type: Small molecule
- Molecular weight: 311.26
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 116.99
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Candida krusei IF011 Abc1p assessed as reduction of itraconazole MIC at 1 ug after 48 hrs by agarose diffusion assay
- Assay organism: Pichia kudriavzevii
- Target name: ATP binding cassette transporter Abc1p
- Target type: SINGLE PROTEIN
- Target organism: Issatchenkia orientalis

## Reference Molecule A
- Canonical SMILES: CC(C)=CC(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
- Properties:
- ChEMBL ID: CHEMBL1651948
- Preferred name: MILBEMYCIN ALPHA11
- Molecule type: Small molecule
- Molecular weight: 626.79
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.75
- LogP: 5.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.25

## 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: CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\CO)[C@]2(O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
- Properties:
- ChEMBL ID: CHEMBL1651950
- Preferred name: MILBEMYCIN BETA9
- Molecule type: Small molecule
- Molecular weight: 560.73
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.68
- LogP: 4.14
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant N-terminal GST-tagged SARS-Cov-2 Main protease
- 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: CCN(C[C@]1(C)CN(C(=O)c2nn(C)c3c2CCc2ccccc2-3)CCC1=O)C(=O)c1nn(C)c2c1CCc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL5397764
- Molecular weight: 590.73
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 93.33
- LogP: 4.27
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Br)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5401551
- Molecular weight: 686.24
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 7.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
- Target name: Leukocyte tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
- Properties:
- ChEMBL ID: CHEMBL1996500
- Molecule type: Small molecule
- Molecular weight: 410.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.23
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.52

## 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 Ki; relation >; value 2511.89; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12
- Properties:
- ChEMBL ID: CHEMBL2006674
- Molecule type: Small molecule
- Molecular weight: 396.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.63
- LogP: 2.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2333526
- Molecule type: Small molecule
- Molecular weight: 324.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.92
- LogP: 0.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8980; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: O=C1CCCN1c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2172076
- Molecule type: Small molecule
- Molecular weight: 356.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 57.69
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Escherichia coli WP2uvrA in absence of S9 fraction by Ames test
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1162293
- Molecule type: Small molecule
- Molecular weight: 161.13
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.29
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## 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(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4173715
- Molecule type: Small molecule
- Molecular weight: 534.44
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.28
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human FAAH expressed in human H4 cells
- Assay organism: Homo sapiens
- Assay cell type: H4
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(CNC(=O)ON=C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL597131
- Molecule type: Small molecule
- Molecular weight: 278.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 3.49
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 570; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCOc1ccc(NC(=O)Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL592772
- Molecule type: Small molecule
- Molecular weight: 397.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 7.6
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Saccharomyces cerevisiae after 48 hrs by two fold serial dilution method
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CC(Cc1cn(Cc2ccccc2)nn1)(OCc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3322897
- Molecule type: Small molecule
- Molecular weight: 604.74
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 104.79
- LogP: 5.47
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.18

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(Cc1cn(CC(=O)c2ccc(F)cc2)nn1)(OCc1cn(CC(=O)c2ccc(F)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3322909
- Molecule type: Small molecule
- Molecular weight: 696.74
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 138.93
- LogP: 5.42
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluation of S1P5 Receptor Agonist Activities: CHO cells which were made to overexpress human S1P5 (EDG-8) gene were cultured in Ham's F12 Medium (manufactured by Gibco-BRL) containing 10% FBS (fetal bovine serum), penicillin/streptomycin and geneticin (0.25 mg/mL). The medium was removed from the cultured cells, the cultured cells were washed once with phosphate-buffered saline, and the cultured cells were treated with a vehicle (DMSO) solution or a compound solution each of which was diluted with Buffer (Hanks' balanced salt solution containing 20 mmol/L HEPES, 0.1 or 0.2% BSA, 1 mmol/L IBMX and 5 μmol/L forskolin) at 37° C. for 30 minutes. Thereafter, the cultured cells were washed once with phosphate-buffered saline, lysis of the cells, and the concentration of cyclic AMP in the cell lysate were measured by using cAMP Assay Kit (Cisbio Bioassays).
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCN1CCc2cccc(OCCc3cccc4ccccc34)c2CC1
- Properties:
- ChEMBL ID: CHEMBL6059624
- Molecular weight: 403.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 4.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## 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 EC50; relation =; value 50; units nM; pChEMBL 7.3; comment 932364

## Query Molecule B
- Canonical SMILES: O=C(O)C1CN(C2CCc3c(cccc3OCCc3cccc4ccccc34)C2)C1
- Properties:
- ChEMBL ID: CHEMBL5815241
- Molecular weight: 401.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 4.34
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length human MEK1 by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CCN1CCC(n2cnc3cnc4cc(F)c(-c5ccc(Oc6ccccn6)cc5Cl)cc4c32)CC1
- Properties:
- ChEMBL ID: CHEMBL5090765
- Molecule type: Unknown
- Molecular weight: 512.98
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.86
- LogP: 6.39
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc(Oc6ccccn6)cc5Cl)cc4c32)cc1
- Properties:
- ChEMBL ID: CHEMBL5094993
- Molecule type: Unknown
- Molecular weight: 505.94
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.62
- LogP: 7.29
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2 at 3 uM measured after 10 fold compound dilution
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL29097
- Molecule type: Small molecule
- Molecular weight: 472.09
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 8.01
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## 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: CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL490461
- Molecule type: Small molecule
- Molecular weight: 379.84
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.32
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5-HT1A receptor
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
- Properties:
- ChEMBL ID: CHEMBL83658
- Molecule type: Small molecule
- Molecular weight: 294.4
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 977.24; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CN(C)CC1CC2c3ccccc3Cc3ccc(Cl)cc3N2O1
- Properties:
- ChEMBL ID: CHEMBL315772
- Molecule type: Small molecule
- Molecular weight: 328.84
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 4.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant 5-HT7 receptor expressed in CHO cells assessed as inhibition constant
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCC[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5172635
- Molecular weight: 461.6
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.09
- LogP: 3.59
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccccc1F)N1CCC[C@@H]1CCCN1CCN(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL5179460
- Molecular weight: 432.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.75
- LogP: 2.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 9.77