jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 7 by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
- Properties:
- ChEMBL ID: CHEMBL3797835
- Molecule type: Small molecule
- Molecular weight: 410.53
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.19
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 840; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2443188
- Molecule type: Small molecule
- Molecular weight: 343.82
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.01
- LogP: 1.75
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL524104
- Molecule type: Small molecule
- Molecular weight: 410.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 6.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.35

## 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 Ki; relation =; value 692; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL523138
- Molecule type: Small molecule
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 7.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate at 50 uM measured every 30 secs for 10 mins by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CC(=O)n1[se]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5435241
- Molecular weight: 312.18
- Heavy atoms: 18
- Hydrogen bond acceptors: 4
- TPSA: 65.37
- LogP: 0.65
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccsc1)n1[se]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5395981
- Molecular weight: 308.22
- Heavy atoms: 17
- Hydrogen bond acceptors: 3
- TPSA: 39.07
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in in human PC3 cells assessed as effect on G2/M phase at cytotoxic IC50 after 48 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC[P+](c6ccccc6)(c6ccccc6)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL4212869
- Molecule type: Small molecule
- Molecular weight: 1265.29
- Heavy atoms: 82
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 9.66
- Rotatable bonds: 18
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)CCCCBr)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCBr)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4211384
- Molecule type: Small molecule
- Molecular weight: 768.76
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 11.23
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity to inhibit Inophore-induced arachidonic acid metabolism (inhibition of LTB4 formation) in rat
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL416657
- Molecule type: Small molecule
- Molecular weight: 494.08
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.06
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2[nH]cc(CCCCN(CC3CC3)C3COc4ccc5c(c4C3)C(=O)NC5)c2c1
- Properties:
- ChEMBL ID: CHEMBL596297
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.15
- LogP: 4.32
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63; units nM; pChEMBL 7.2
- type IC50; relation =; value 203; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(=O)NC)c2C1
- Properties:
- ChEMBL ID: CHEMBL457751
- Molecule type: Small molecule
- Molecular weight: 441.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.36
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant MMP13 at 200 uM by HxBPyne probe-based competitive activity based protein profiling assay in presence of 5 uM HxBpane competitor
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CSc2nc(C)cc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL500351
- Molecule type: Small molecule
- Molecular weight: 262.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.24
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.68

## 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: Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL473326
- Molecule type: Small molecule
- Molecular weight: 292.79
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HeLa cells assessed as cell viability at 11 ug/ml by MTS 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: C/C(=N\NC(=N)N)c1sc(-c2ccc(C3CCCCC3)cc2)nc1C
- Properties:
- ChEMBL ID: CHEMBL3126643
- Molecule type: Small molecule
- Molecular weight: 355.51
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.15
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## 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: C/C(=N\NC(=N)N)c1sc(-c2ccc(-c3ccccc3)cc2)nc1C
- Properties:
- ChEMBL ID: CHEMBL3126635
- Molecule type: Small molecule
- Molecular weight: 349.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.15
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against etoposide-resistant human KB cells at 10 uM after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)C(O)CC1=C(OC)C(=O)c2c(OC)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL451534
- Preferred name: LANTALUCRATIN D
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.3
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.84

## 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C(C)C(O)CC1=C(OC)C(=O)c2c(OC)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL487397
- Preferred name: LANTALUCRATIN E
- Molecule type: Small molecule
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity of compound against induced cytotoxicity in multidrug-resistant MCF-7/ADR breast cancer cell line
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL441018
- Preferred name: CRYPTOPHYCIN A
- Molecule type: Small molecule
- Molecular weight: 655.19
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.56
- LogP: 4.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.31

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL264224
- Preferred name: ARENASTATIN A
- Molecule type: Small molecule
- Molecular weight: 606.72
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.56
- LogP: 3.83
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ID50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro cytostatic activity and inhibition of leukemia L1210 cells. The dose causing 50% of inhibition of colony formation (ID50) relative to untreated control cells; NA-Not Active
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSCSC[C@@H](CO)NC(=O)/C=C/c1c(C)nc(O)nc1O
- Properties:
- ChEMBL ID: CHEMBL104286
- Molecule type: Small molecule
- Molecular weight: 345.45
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 115.57
- LogP: 0.74
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.31

## 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 ID50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(O)nc(O)c1/C=C/C(=O)N[C@H](CO)CSC[S+](C)[O-]
- Properties:
- ChEMBL ID: CHEMBL102772
- Molecule type: Small molecule
- Molecular weight: 361.45
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 138.63
- LogP: -0.24
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse BALB/3T3 cells assessed as inhibition of cell growth measured after 72 hrs by SRB assay
- Assay organism: Mus musculus
- Assay cell type: BALB/3T3
- Target name: BALB/3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNc1ccc2c(cc1=O)[C@@H](NC(=O)OC(C)(C)C)CCc1cc(OC)c(OC)c(OC)c1-2
- Properties:
- ChEMBL ID: CHEMBL4875098
- Molecule type: Unknown
- Molecular weight: 456.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 95.12
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.1; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCCCCCCCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NC)c(=O)cc21
- Properties:
- ChEMBL ID: CHEMBL4866269
- Molecule type: Unknown
- Molecular weight: 512.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 95.12
- LogP: 5.86
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE6
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
- Properties:
- ChEMBL ID: CHEMBL551250
- Molecule type: Small molecule
- Molecular weight: 468.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 103.63
- LogP: 2.03
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61.8; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
- Properties:
- ChEMBL ID: CHEMBL551052
- Molecule type: Small molecule
- Molecular weight: 468.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 103.63
- LogP: 2.03
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(C)OC(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL6038143
- Molecular weight: 403.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4100; units nM; pChEMBL 5.39; comment 861047

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)OCCCN(C)C)ccc1N1C(=O)CSC1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5820588
- Molecular weight: 416.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.85
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards 5-hydroxytryptamine 1C receptor using [125 I]-SCH23982 as radioligand in competitive binding assay
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O
- Properties:
- ChEMBL ID: CHEMBL83080
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 2.41
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1590; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: C=CCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
- Properties:
- ChEMBL ID: CHEMBL419680
- Molecule type: Small molecule
- Molecular weight: 317.43
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.72
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.9