jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of HO-1 expression in HAEC at 3 uM after 4 hrs by qPCR analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C[C@@H]1/C(=C\[C@H]2O[C@@H]2CCCC(=O)O)C(=O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2440521
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.13
- LogP: 3.41
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.26

## 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: CCCCC/C=C\C[C@@H]1/C(=C\[C@H]2O[C@@H]2CCCC(=O)O)C(=O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2440518
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.13
- LogP: 3.41
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of esterase activity of human carbonic anhydrase 2 by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2CC=CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1163131
- Molecule type: Small molecule
- Molecular weight: 237.28
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 1.08
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11240; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2cccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL508732
- Molecule type: Small molecule
- Molecular weight: 221.28
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 2.03
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.84
## 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: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1nn2cc(-c3cc4ccc5c(c4o3)OCC(COc3ccc(F)cc3)O5)nc2s1
- Properties:
- ChEMBL ID: CHEMBL5573759
- 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 = 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
- type Activity; comment Not Active

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A375 cells after 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL90983
- Preferred name: TERAMEPROCOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 4.78
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16600; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL52
- Preferred name: NORDIHYDROGUAIARETIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNc1ccc2cc(C#N)c3nc4cccnc4n3c2c1
- Properties:
- ChEMBL ID: CHEMBL4855798
- Molecule type: Unknown
- Molecular weight: 344.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.25
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## 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 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CC(C)CNc1c(C#N)c2nc3ncccc3n2c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4869808
- Molecule type: Unknown
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.01
- LogP: 3.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for its cytostatic activity against proliferation of human (Molt/4F) tumor cells
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4F
- Target name: MOLT-4F
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C/c1cc2cc3ccc(=O)oc3cc2o1)C1=CC(=O)C(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL2114165
- Molecule type: Small molecule
- Molecular weight: 336.34
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.65
- LogP: 4.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)OC/C=C(\C)C1=CC(=O)C(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL80194
- Molecule type: Small molecule
- Molecular weight: 281.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE-1
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3cccc(OC)c3CN2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1917907
- Molecule type: Small molecule
- Molecular weight: 690.83
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120
- LogP: 4.23
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3ccccc3CN2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1917904
- Molecule type: Small molecule
- Molecular weight: 660.81
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.77
- LogP: 4.22
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human VPS34 assessed as ADP formation using ATP by fluorescence-based immunoassay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 3-kinase catalytic subunit type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1914727
- Molecule type: Small molecule
- Molecular weight: 490.95
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.84
- LogP: 5.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCOCC4)c3c2)cnc1Cl)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1738719
- Molecule type: Small molecule
- Molecular weight: 498.97
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.42
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase VRK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=N\O)/C(C)=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3697701
- Preferred name: A-079
- Molecule type: Small molecule
- Molecular weight: 207.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## 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 % Control; relation =; value 74; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=C(C#N)[C@@H](c2ccc3[nH]nc(C)c3c2)C(C#N)=C(c2ccc(Cl)cc2)N1
- Properties:
- ChEMBL ID: CHEMBL4522773
- Preferred name: BAY-827
- Molecule type: Unknown
- Molecular weight: 385.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.29
- LogP: 4.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in streptozotocin-induced Wistar rat assessed as morphological changes in kidney at 10 mg/kg, po measured up to 35 days
- Assay organism: Rattus norvegicus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL5570061
- Molecular weight: 419.26
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.52
- LogP: 4.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.41

## 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: CCOc1cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5570132
- Molecular weight: 400.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.98
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2: Probe Summary. (Class of assay: summary) [Related pubchem assays (depositor defined):AID1469, AID1479, AID1567, AID1568, AID1570, AID1571, AID1573, AID2444, AID2447, AID2448, AID2449, AID2455, AID2479, AID2487, AID2490, AID2552]
- Assay organism: Homo sapiens
- Target name: Thyroid hormone receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1318483
- Molecule type: Small molecule
- Molecular weight: 412.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 123.89
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.38

## 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 Potency; value 3300; units nM; comment Active

## Query Molecule B
- Canonical SMILES: CCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL3392476
- Molecule type: Small molecule
- Molecular weight: 464.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 132.68
- LogP: 2.87
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in mouse at 100 mg/kg, ip upto 14 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL503086
- Molecule type: Small molecule
- Molecular weight: 438.18
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 5.83
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.61

## 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: O=S(=O)(Nc1cc(F)cc(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL501465
- Molecule type: Small molecule
- Molecular weight: 405.27
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.8
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at delta opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation at 0.1 to 10 uM after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3233200
- Molecule type: Protein
- Molecular weight: 480.61
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.75
- LogP: 1.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3233199
- Molecule type: Protein
- Molecular weight: 502.62
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.75
- LogP: 2.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of primary neuronal stem cell maturation derived from subgranular zone of dentate gyrus of Wistar rat hippocampus assessed as upregulation of MAP-2 expression at 10 uM incubated for 7 days by DAPI staining-based fluorescence microscopic analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Gyrus
- Assay cell type: Primary neuron
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL45
- Preferred name: MELATONIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.12
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.84

## 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: COc1ccc2[nH]cc(CCc3n[nH]c(=O)o3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3580919
- Molecule type: Small molecule
- Molecular weight: 259.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.91
- LogP: 1.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pim-1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCCC2
- Properties:
- ChEMBL ID: CHEMBL3627997
- Molecule type: Small molecule
- Molecular weight: 302.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 26.93
- LogP: 4.75
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCC2
- Properties:
- ChEMBL ID: CHEMBL3627996
- Molecule type: Small molecule
- Molecular weight: 274.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 26.93
- LogP: 3.97
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.38