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 LPA1 receptor desensitization in Wistar rat DRG neurons assessed as reduction in neuronal activity at 10 uM treated for 15 secs twice with 4 mins interval in presence of capsaicin by microelectrode Array
- Assay organism: Rattus norvegicus
- Target name: Lysophosphatidic acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCCc1ccccc1)O[C@H](CBr)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4646737
- Molecule type: Unknown
- Molecular weight: 465.32
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.06
- LogP: 4.77
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.17

## 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: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL117021
- Preferred name: LYSOPHOSPHATIDIC ACID
- Molecule type: Small molecule
- Molecular weight: 436.53
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.29
- LogP: 5.04
- Rotatable bonds: 20
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from rat liver adrenergic alpha1B receptor after 45 mins by liquid scintillation counter
- Assay organism: Rattus norvegicus
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.85; units nM; pChEMBL 9.07

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCc2ccc3c(c2)OCO3)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL2153423
- Molecule type: Small molecule
- Molecular weight: 376.88
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Peptidase, CASP9 (Caspase 9) Eurofins-Panlabs enzyme assay
- Assay organism: Homo sapiens
- Target name: Caspase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## 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; relation =; value -5; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4098877
- Preferred name: MLi-2
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.16
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunoregulatory activity in BALC/c mouse assessed as reduction in DC cells at 60 mg/kg, ip once daily for 8 days by flow cytometry
- Assay organism: Mus musculus
- Assay cell type: DC
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1C=CC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL380410
- Preferred name: OXYSOPHOCARPINE
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 43.37
- LogP: 1.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.49

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34
- Properties:
- ChEMBL ID: CHEMBL458337
- Preferred name: OXYMATRINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 264.37
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 43.37
- LogP: 1.88
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(C(=O)OCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL414844
- Molecule type: Small molecule
- Molecular weight: 424.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3380; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)OCCCC2=C(O)C(=O)c3ccccc3C2=O)c(OC)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL188460
- Molecule type: Small molecule
- Molecular weight: 446.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human ERG by patch clamp 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: Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL522771
- Molecule type: Small molecule
- Molecular weight: 427.89
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.06
- LogP: 4.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL491923
- Molecule type: Small molecule
- Molecular weight: 428.83
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.99
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 2 (SRC-2) recruitment by the peroxisome proliferator-activated receptor gamma (PPAR gamma): non-selective agonists. (Class of assay: confirmatory) [Related pubchem assays: 1297, 1032 ]
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1-c1nnc(S)s1
- Properties:
- ChEMBL ID: CHEMBL1484500
- Molecule type: Small molecule
- Molecular weight: 209.3
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 51.8
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15580; units nM; pChEMBL 4.81; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccc(Br)s2)nc(-n2cccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1495948
- Molecule type: Small molecule
- Molecular weight: 320.21
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.71
- LogP: 4.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
- Assay organism: Homo sapiens
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
- Properties:
- ChEMBL ID: CHEMBL2441275
- Molecule type: Small molecule
- Molecular weight: 462.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 105.08
- LogP: 4.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O[C@H]1CC[C@H](Nc2nc(Nc3ncc(Cc4ccccc4)s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2441283
- Molecule type: Small molecule
- Molecular weight: 525.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 82.96
- LogP: 6.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss albino mouse assessed as absolute liver weight at 5 to 300 mg/kg, po administered once and observed for 7 days
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(Cc1ccc(OCCN(C)C)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OCCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4873285
- Molecule type: Unknown
- Molecular weight: 667.85
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 6.86
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## 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: COc1ccc2c(c1)c(Cc1ccc(OC(C)CN(C)C)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OC(C)CN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4864617
- Molecule type: Unknown
- Molecular weight: 695.9
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 7.64
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human Caco-2 cells at 5 uM at pH 7.4 incubated for 10 mins by HPLC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2OC(=O)N[C@H](C(=O)O)C(C)C)OC(C)(C)CC4)cc1
- Properties:
- ChEMBL ID: CHEMBL5613418
- Molecular weight: 511.53
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 144.53
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.44

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2OC(=O)N[C@@H](CC(C)C)C(=O)O)OC(C)(C)CC4)cc1
- Properties:
- ChEMBL ID: CHEMBL5614315
- Molecular weight: 525.55
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 144.53
- LogP: 4.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal IgG1 Fc region fused human ICOS extracellular domain (1 to 141 residues)/C-terminal polyhistidine tagged human ICOSL extracellular domain (1 to 258 residues) interaction incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: ICOS-ICOSL
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Cl)cc2c1[nH]c1cnc(NCc3ccccc3)cc12)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL2171563
- Molecule type: Small molecule
- Molecular weight: 427.9
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 5.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18350; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5413684
- Molecular weight: 351.79
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 4.63
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A549 cells assessed as cell viability upto 100 uM by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5594560
- Molecular weight: 847.92
- Heavy atoms: 60
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 360.57
- LogP: -3.28
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.05

## 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: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5593926
- Molecular weight: 906.01
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 326.35
- LogP: -1.97
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in Homo sapiens (human) HL60 cells assessed as appearance of apoptotic bodies at 15 uM after 24 hr by hoechst 33258 staining-based fluorescence microscopic analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2413417
- Preferred name: Reduced Lantadene A
- Molecule type: Small molecule
- Molecular weight: 554.81
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 7.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.21

## 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: CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2413416
- Preferred name: Reduced Lantadene B
- Molecule type: Small molecule
- Molecular weight: 554.81
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 7.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for affinity at Alpha-2 adrenergic receptor of rat brain using [3H]rauwolscine as radioligand in radioligand binding assay
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1CCC[C@@H]2CN(C)CCc1ccc2ccoc2c1
- Properties:
- ChEMBL ID: CHEMBL75342
- Molecule type: Small molecule
- Molecular weight: 349.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.61
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL490
- Preferred name: PAROXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 329.37
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Kca2.2 channel expressed in HEK293 cells by thallium flux assay
- Assay cell type: HEK293
- Target name: Small conductance calcium-activated potassium channel protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cc(NCc2ccccc2)n2nccc2n1
- Properties:
- ChEMBL ID: CHEMBL452406
- Molecule type: Small molecule
- Molecular weight: 258.71
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.73

## 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 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Clc1cc(NCc2cccs2)n2nccc2n1
- Properties:
- ChEMBL ID: CHEMBL472452
- Molecule type: Small molecule
- Molecular weight: 264.74
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.22
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.28