jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p38-MAPK (unknown origin)
- Assay organism: Homo sapiens
- Target name: MAP kinase p38
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
- Properties:
- ChEMBL ID: CHEMBL274064
- Preferred name: SB-220025
- Molecule type: Small molecule
- Molecular weight: 338.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL10
- Preferred name: SB-203580
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.63
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against rat A10 cells assessed as loss of cellular microtubule after 18 hrs by indirect immunofluorescence
- Assay organism: Rattus norvegicus
- Assay cell type: A10
- Target name: A10
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL501233
- Preferred name: SYMPLOSTATIN 1
- Molecule type: Small molecule
- Molecular weight: 799.14
- Heavy atoms: 56
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 133.41
- LogP: 5.58
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL39541
- Preferred name: DOLASTATIN-10
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 785.11
- Heavy atoms: 55
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 133.41
- LogP: 5.19
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 9.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Platelet glycoprotein VI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nn2cc(-c3cc4ccc5c(c4o3)OC(COc3ccc(F)cc3)CO5)nc2s1
- Properties:
- ChEMBL ID: CHEMBL5565998
- Molecular weight: 453.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 80.25
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## 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: COc1nn2cc(-c3cc4ccc5c(c4o3)OCCO5)nc2s1
- Properties:
- ChEMBL ID: CHEMBL5569184
- Molecular weight: 329.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 71.02
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of Escherichia coli ATCC 25922 measured every 10 mins for 4 hrs
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)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](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)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](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)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](C)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4067786
- Molecule type: Small molecule
- Molecular weight: 2061.73
- Heavy atoms: 145
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 27
- TPSA: 778.13
- LogP: -3.14
- Rotatable bonds: 77
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)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](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4079231
- Molecule type: Small molecule
- Molecular weight: 1935.48
- Heavy atoms: 136
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 27
- TPSA: 778.13
- LogP: -6.36
- Rotatable bonds: 73
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1688057
- Molecule type: Small molecule
- Molecular weight: 295.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 4.95
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: Cl.O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCC(O)(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1915091
- Molecule type: Small molecule
- Molecular weight: 528.06
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 4.87
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2sc(C(=O)NCc3ccnnc3)c(N)c2c(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2313390
- Molecule type: Small molecule
- Molecular weight: 347.83
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.79
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 323.59; units nM; pChEMBL 6.49
- type EC50; relation =; value 326; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: Cc1nc2sc(C(=O)NCc3ccccc3)c(N)c2c(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2313392
- Molecule type: Small molecule
- Molecular weight: 345.86
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 4.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant BRAF V600E mutant using GSTP1-MEK1 and [gamma-32P]ATP as substrate after 30 mins by scintillation counting
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)ccc3C)nc2s1
- Properties:
- ChEMBL ID: CHEMBL2204529
- Molecule type: Small molecule
- Molecular weight: 518
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 132.69
- LogP: 5.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc2ccc(N(C)c3ccc(F)c(NC(=O)c4cccc(OC(C)(C)C#N)c4Cl)c3)nc2s1
- Properties:
- ChEMBL ID: CHEMBL2204531
- Molecule type: Small molecule
- Molecular weight: 553.02
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 120.24
- LogP: 6.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant using poly(rA) template and measured after 40 mins by picogreen based spectrofluorometry
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
- Properties:
- ChEMBL ID: CHEMBL308954
- Preferred name: ETRAVIRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.64
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## 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: N#Cc1ccc(COCn2c(COCc3ccccc3)cc(=O)[nH]c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3798370
- Molecule type: Small molecule
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.11
- LogP: 2.3
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Rho/MRTF/SRF pathway (unknown origin) expressed in HEK293T cells assessed as reduction in Galpha12-stimulated MRTF-selective SRE.L promoter-driven luciferase activity after overnight incubation by luminescence assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCSc1nnc(-c2ccc(Br)cc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL4568052
- Molecule type: Unknown
- Molecular weight: 377.65
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.22
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.07; units nM; pChEMBL 10.15

## Query Molecule B
- Canonical SMILES: O=C(O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL1396641
- Molecule type: Small molecule
- Molecular weight: 319.17
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.22
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis
- 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: CS(=O)(=O)c1ccc(/C(=C\c2cccc(Br)c2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2334911
- Molecule type: Small molecule
- Molecular weight: 381.25
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13600; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(/C(=C\c2ccc(Cl)cc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2334934
- Molecule type: Small molecule
- Molecular weight: 336.8
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human SHIP2 (418 to 884 residues) using PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV/visible microplate spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2cn(CCN3CCOCC3)c3ccccc23)Oc2cc(OCCN3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5589792
- Molecular weight: 501.63
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.17
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21500; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2c[nH]c3ccccc23)Oc2cc(OCCN3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5568632
- Molecular weight: 388.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.56
- LogP: 4.65
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O
- Properties:
- ChEMBL ID: CHEMBL3133073
- Molecule type: Small molecule
- Molecular weight: 329.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.33
- LogP: 4.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19.95; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O
- Properties:
- ChEMBL ID: CHEMBL1380622
- Molecule type: Small molecule
- Molecular weight: 287.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.33
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of HUVEC cells
- 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(=O)n(-c2ccc(Oc3ccnc(N)c3I)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3309969
- Molecule type: Small molecule
- Molecular weight: 604.35
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.47
- LogP: 4.43
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2410; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: COc1cc(=O)n(-c2ccc(Oc3ccnc(N)c3Cl)c(F)c2)cc1C(=O)NCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3309965
- Molecule type: Small molecule
- Molecular weight: 512.9
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.47
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human cytomegalovirus Towne infected in HFF assessed as inhibition of viral replication by measuring pp28 expression at 72 hrs post-infection by luciferase assay
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC[C@@H]1O[C@@H]1CC[C@H](O[C@@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL1819281
- Molecule type: Small molecule
- Molecular weight: 716.95
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 122.14
- LogP: 6.33
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2080; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1651625
- Molecule type: Small molecule
- Molecular weight: 488.67
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human C-terminal His/flag-tagged HDAC1 using Boc-Lys-(Ac)-AMC as substrate after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNc2cccc(/N=N/c3ccccc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4217885
- Molecule type: Small molecule
- Molecular weight: 421.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.87
- LogP: 6.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CNc2ccccc2/N=N/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4210127
- Molecule type: Small molecule
- Molecular weight: 521.62
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.18
- LogP: 8.31
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1