jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of [3H]cholesterol efflux in mouse RAW264.7 cells after 24 hrs by scintillation counting
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL609302
- Molecule type: Protein
- Molecular weight: 2686.24
- Heavy atoms: 189
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 35
- TPSA: 1099.09
- LogP: -4.35
- Rotatable bonds: 104
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC.CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCCC/C=C\CCCC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O.O
- Properties:
- ChEMBL ID: CHEMBL604380
- Molecule type: Small molecule
- Molecular weight: 2706.27
- Heavy atoms: 190
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 35
- TPSA: 1130.59
- LogP: -4.95
- Rotatable bonds: 79
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL411621
- Molecule type: Protein
- Molecular weight: 1808.08
- Heavy atoms: 128
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 26
- TPSA: 828.2
- LogP: -11.86
- Rotatable bonds: 63
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 125.89; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL410396
- Molecule type: Protein
- Molecular weight: 1367.63
- Heavy atoms: 97
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 20
- TPSA: 622.54
- LogP: -8.75
- Rotatable bonds: 48
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL185862
- Molecule type: Small molecule
- Molecular weight: 602.61
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.77
- LogP: 3.58
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3ccccc3F)CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL187659
- Molecule type: Small molecule
- Molecular weight: 592.59
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.7
- LogP: 4.15
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HUVEC assessed as cell viability after 16 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL9509
- Preferred name: SILIBININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 482.44
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 155.14
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72580; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL592675
- Preferred name: SILYBIN B
- Molecule type: Small molecule
- Molecular weight: 482.44
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 155.14
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunosuppressive activity in human PBMC assessed as inhibition of PHA-induced cell proliferation at 1 to 100 ug/ml after 4 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)Cc1ccccc1)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4090887
- Molecule type: Small molecule
- Molecular weight: 1114.48
- Heavy atoms: 80
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 278.54
- LogP: 5.18
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- 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: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)Cc1ccccc1)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4094274
- Molecule type: Small molecule
- Molecular weight: 1086.43
- Heavy atoms: 78
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 278.54
- LogP: 4.4
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for cytotoxicity against L1210 cell lines
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL1229920
- Molecule type: Small molecule
- Molecular weight: 269.24
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.31
- LogP: -0.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## 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: Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1568
- Preferred name: FLUDARABINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 285.24
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.54
- LogP: -1.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1ccc2cc(OCc3cc(-c4ccccc4)no3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL3322095
- Molecule type: Small molecule
- Molecular weight: 319.32
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.47
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53200; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: O=c1ccc2cc(OCc3cn(-c4cccc([N+](=O)[O-])c4)nn3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL3322149
- Molecule type: Small molecule
- Molecular weight: 364.32
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SK-N-BE(2)-M17
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX2 in Homo sapiens (human) whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2nc(NCc3cccs3)cc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL271338
- Molecule type: Small molecule
- Molecular weight: 413.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.68

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

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

## Query Molecule B
- Canonical SMILES: Cc1c(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL272678
- Molecule type: Small molecule
- Molecular weight: 427.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GPR34 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293-A
- Target name: Probable G-protein coupled receptor 34
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3577171
- Molecule type: Small molecule
- Molecular weight: 561.61
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.84
- LogP: 3.98
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 460; units nM; pChEMBL 6.34
- type EC50; relation =; value 457.09; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@@H](F)COP(=O)(O)OC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3577182
- Molecule type: Small molecule
- Molecular weight: 563.6
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 154.61
- LogP: 4.96
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG by patch clamp electrophysiology assay
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC2CCc3cc(F)ccc3C2)n2nc(C(C)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4740960
- Molecule type: Unknown
- Molecular weight: 361.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.77

## 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 IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(C(C)(F)F)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4751920
- Molecule type: Unknown
- Molecular weight: 377.83
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)Nc2ccc(C)[n+](C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL1834008
- Molecule type: Small molecule
- Molecular weight: 613.71
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.8
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2270; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NCC2CCC(CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1834019
- Molecule type: Small molecule
- Molecular weight: 583.97
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 5.89
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human wild type STING overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: THP1-Blue ISG
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]ncc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](O)[C@H](n4cnc5cncnc54)O[C@@H]3CO[P@@](=O)(S)O[C@@H]1[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL5394896
- Molecular weight: 676.52
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 237.15
- LogP: 0.37
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1950; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
- Properties:
- ChEMBL ID: CHEMBL5483064
- Molecular weight: 677.46
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 263.17
- LogP: -0.01
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27200; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
- Properties:
- ChEMBL ID: CHEMBL2408778
- Molecule type: Small molecule
- Molecular weight: 517.98
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 149.66
- LogP: 4.04
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.41