jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Wistar albino rat assessed as induction of convulsions and tremors up to 3 g/kg, po after 8 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(Cc3nn4c(CN5CCOCC5)c(-c5ccc(Cl)cc5)nc4s3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL492054
- Molecule type: Small molecule
- Molecular weight: 479.01
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.8
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.33

## 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: Cc1ccc2c(Cc3nn4c(/C=N/O)c(-c5ccc(Cl)cc5)nc4s3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL521009
- Molecule type: Small molecule
- Molecular weight: 422.9
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.92
- LogP: 5.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.
- Assay organism: Cercopithecidae
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2c(S(=O)(=O)c2ccccc2)c(O)n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL276052
- Molecule type: Small molecule
- Molecular weight: 391.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.37
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 730; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL275376
- Molecule type: Small molecule
- Molecular weight: 393.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.37
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2105738
- Preferred name: GALETERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 388.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 5.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1108; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: COc1cncc(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)c1
- Properties:
- ChEMBL ID: CHEMBL5206638
- Molecular weight: 484.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77
- LogP: 5.63
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against alpha-2 adrenergic receptor in rat brain membrane using [3H]8-OH-DPAT as a selective ligand.
- Assay tissue: Brain
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL12152
- Molecule type: Small molecule
- Molecular weight: 386.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 398.11; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL12129
- Molecule type: Small molecule
- Molecular weight: 386.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Stimulation of alkaline phosphatase activity in mouse calvarial osteoblasts after 48 hrs by spectrophotometric analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(C(C)(C)C)c2oc(=O)c(C(=O)OC)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2313441
- Molecule type: Small molecule
- Molecular weight: 507.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 111.91
- LogP: 4.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1530; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(C(C)(C)C)c2oc(=O)c(C(=O)OC)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2311555
- Molecule type: Small molecule
- Molecular weight: 511.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 121.14
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-468 cells incubated for 4 hrs under aerobic condition followed by compound washout and measured after 5 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL260046
- Preferred name: EVOFOSFAMIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 449.04
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 111.32
- LogP: 1.92
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4403; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL852
- Preferred name: MELPHALAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.2
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.56
- LogP: 1.93
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding affinity to BRD9 bromodomain (unknown origin) measured after 1 hr by BROMOscan assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3810303
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 70.65
- LogP: 2.29
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CC(=O)n1cc(-c2c(C)n(C(=O)CCc3ccccc3)n(C(=O)CCc3ccccc3)c2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3809575
- Molecule type: Small molecule
- Molecular weight: 519.6
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 83.07
- LogP: 5.79
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kbeta (unknown origin) assessed as PIP2 conversion to PIP3 after 1 hr by HTRF assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(C(=O)O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2431397
- Molecule type: Small molecule
- Molecular weight: 421.28
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.01; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)nc32)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2431398
- Molecule type: Small molecule
- Molecular weight: 434.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGP12177 from human beta-1 adrenergic receptor stably expressed in HEK293T cell membrane incubated for 2 hrs by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
- Properties:
- ChEMBL ID: CHEMBL4860528
- Molecule type: Unknown
- Molecular weight: 326.47
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.42
- LogP: 1.77
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 21877.62; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5201074
- Molecular weight: 388.3
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 121.08
- LogP: 1.96
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of KRAS protein in human MV4-11 cells at 10 nM incubated for 6 hrs by proteomic analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5542816
- Molecular weight: 1002.05
- Heavy atoms: 74
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 217.86
- LogP: 7.59
- Rotatable bonds: 12
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## 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: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5562829
- Molecular weight: 1001.06
- Heavy atoms: 74
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 204.97
- LogP: 8.2
- Rotatable bonds: 12
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse assessed as effect on kidney at 25 to 50 mg/kg, ip measured after 3 weeks by H and E staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(OCC#Cc2ccccc2)c(CN(CC[C@H](N)C(=O)O)Cc2cc(C(C)(C)C)ccc2OCC#Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5572948
- Molecular weight: 670.89
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 7.95
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.15

## 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: N[C@@H](CCN(Cc1ccccc1OCC#Cc1ccc(Cl)cc1)Cc1ccccc1OCC#Cc1ccc(Cl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5570488
- Molecular weight: 627.57
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.02
- LogP: 6.66
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.17

## 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: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4284860
- Molecule type: Small molecule
- Molecular weight: 343.9
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(C(=O)CCCN3CCC(Cc4ccccc4)CC3)ccc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4286416
- Molecule type: Small molecule
- Molecular weight: 438.01
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FucT-8 in human blood platelets
- Assay organism: Homo sapiens
- Target name: Alpha-(1,6)-fucosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7ccccc7S(=O)(=O)O)c(O)c56)n4)cc3)n2)c2c(O)c(/N=N/c3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3596198
- Molecule type: Small molecule
- Molecular weight: 1338.11
- Heavy atoms: 86
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 28
- TPSA: 541.58
- LogP: 8.37
- Rotatable bonds: 18
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL134193
- Preferred name: CIBACRON BLUE 3GA
- Molecule type: Small molecule
- Molecular weight: 840.12
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 306.52
- LogP: -6.16
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against recombinant human Histone deacetylase 1
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC/C=C/c1ccc2ccccc2c1)NO
- Properties:
- ChEMBL ID: CHEMBL451182
- Molecule type: Small molecule
- Molecular weight: 283.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(O)c1ccc2ccccc2c1)NO
- Properties:
- ChEMBL ID: CHEMBL319738
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 3.72
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PSMD2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: 26S proteasome non-ATPase regulatory subunit 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 3141.72; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.83