jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CNE2Z
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(OCC)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL1829017
- Molecule type: Small molecule
- Molecular weight: 294.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 4.91
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24080; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(OC)c(-c2ccc(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL90397
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
- Assay organism: Mus musculus
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccco1)N1CCN([C@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL5078113
- Molecule type: Unknown
- Molecular weight: 433.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 138; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: O=C1CC(N2CCN(c3ncccn3)CC2)CN1c1cccc(-c2ccc(F)nc2)c1
- Properties:
- ChEMBL ID: CHEMBL5083362
- Molecule type: Unknown
- Molecular weight: 418.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.46
- LogP: 2.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@@H](Nc2ncnc3c2nn2ccccc32)C[C@H]2C[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3786866
- Molecule type: Small molecule
- Molecular weight: 321.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 233; units nM; pChEMBL 6.63
- type IC50; relation =; value 234.42; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H]2CC[C@]1(C)[C@@H](Nc1ncnc3c1nn1ccccc31)C2
- Properties:
- ChEMBL ID: CHEMBL3785862
- Molecule type: Small molecule
- Molecular weight: 321.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 3.9
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKBR3 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL521851
- Preferred name: PICTILISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 513.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.55
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cc1nc2nc(Sc3ccccc3)cnc2cc1NC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4083528
- Molecule type: Small molecule
- Molecular weight: 387.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.8
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells assessed as inhibition of cell growth incubated for 72 hrs by Celltiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCCNCC4)c(C(C)=O)c(=O)oc3c2)ncc1F
- Properties:
- ChEMBL ID: CHEMBL4786572
- Molecule type: Unknown
- Molecular weight: 521.52
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 109.59
- LogP: 4.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: COc1cc(F)ccc1-c1nc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4796766
- Molecule type: Unknown
- Molecular weight: 524.94
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 106.79
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Uncompetitive inhibition of porcine kidney TNAP assessed as para nitrophenylphosphate conversion to p-nitrophenolate at pH 7.8 by Michaelis-Menten plot analysis
- Assay organism: Sus scrofa
- Assay tissue: Kidney
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1ccc([C@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1454
- Preferred name: LEVAMISOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 204.3
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30500; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C1=CN2CC(c3cc4ccccc4s3)N=C2S1.Cl
- Properties:
- ChEMBL ID: CHEMBL3092295
- Molecule type: Small molecule
- Molecular weight: 294.83
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 15.6
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticancer activity against human MDA-MB-231 cells assessed as number of dead cells at 2.5 uM preincubated for 12 hrs followed by photoirradiation with 500 to 700nm and 12 J/cm^2 LED light for 10 mins by calcein-AM and propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCl)Nc1c(I)cc2c3c(cccc13)C(=O)C=C2
- Properties:
- ChEMBL ID: CHEMBL5415651
- Molecular weight: 397.6
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 3.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## 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: O=C(Nc1c(I)cc2c3c(cccc13)C(=O)C=C2)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5415182
- Molecular weight: 425.23
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.91
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to rabbit lung angiotensin-converting enzyme assessed as inhibition constant
- Assay organism: Oryctolagus cuniculus
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: S=c1[nH]nc(-c2ccccc2)n1CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5433574
- Molecular weight: 295.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.61
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Oc1ccc(CCn2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5432082
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.07
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
- Assay organism: Rattus norvegicus
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1CCCC(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)C1
- Properties:
- ChEMBL ID: CHEMBL4159308
- Molecule type: Small molecule
- Molecular weight: 514.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 134.18
- LogP: 2.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.9; units nM; pChEMBL 8.16

## Query Molecule B
- Canonical SMILES: N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4173049
- Molecule type: Small molecule
- Molecular weight: 528.45
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 150.3
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFN-alpha-induced STAT1 phosphorylation in CD4+ T cells preincubated with compound for 30 mins followed by IFN-alpha addition and measured after 20 mins by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Assay cell type: T-cell
- Target name: JAK1/TYK2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3301607
- Preferred name: FILGOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 425.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.67
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1127.2; units nM; pChEMBL 5.95
- type IC50; relation =; value 1.13; units nM; pChEMBL 8.95

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in Sprague-Dawley rat model of LPS-induced acute lung injury assessed as reduction in macrophage mobilization to lungs by measuring tissue content of CD68 at 20 mg/kg, po administered daily for 1 week followed by LPS addition at 30 mins post last dose measured after 6 hrs by DAB staining based light microscopic method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1439938
- Molecule type: Small molecule
- Molecular weight: 456.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.68
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## 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: COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1224773
- Molecule type: Small molecule
- Molecular weight: 469.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 3.72
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
- Target name: Somatostatin receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL408752
- Molecule type: Protein
- Molecular weight: 1032.26
- Heavy atoms: 72
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 355.08
- LogP: -1.31
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 11.84; units nM; pChEMBL 7.93

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL384164
- Molecule type: Protein
- Molecular weight: 1046.29
- Heavy atoms: 73
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 346.29
- LogP: -0.97
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards human serotonin transporter
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1/C=C(\C)CN1CCN(C[C@@H]2ON=C3c4cc(OC)c(OC)cc4OC[C@H]32)CC1
- Properties:
- ChEMBL ID: CHEMBL99868
- Molecule type: Small molecule
- Molecular weight: 493.6
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 64.99
- LogP: 3.55
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4cccc(F)c4)CC3)[C@@H]1CO2
- Properties:
- ChEMBL ID: CHEMBL95218
- Molecule type: Small molecule
- Molecular weight: 467.54
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 55.76
- LogP: 3.29
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JNK2alpha2
- Target name: Mitogen-activated protein kinase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL103667
- Preferred name: DORAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 527.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## 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 IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
- Properties:
- ChEMBL ID: CHEMBL1929238
- Molecule type: Small molecule
- Molecular weight: 554.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.99
- LogP: 5.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4A (unknown origin)
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1CC[C@H](c2cc3cccnc3c(-c3cccc(F)c3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2172374
- Molecule type: Small molecule
- Molecular weight: 350.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.08
- LogP: 4.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 123; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL77826
- Molecule type: Small molecule
- Molecular weight: 368.35
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102
- LogP: 4.2
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.22