jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: AMPK alpha2/beta1/gamma1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccc(-n5cc(C(O)(O)C(F)(F)F)nn5)cc4)cc3)c(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4108071
- Molecule type: Small molecule
- Molecular weight: 630.97
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 160.66
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7; comment 374878

## Query Molecule B
- Canonical SMILES: O=C(O)CCc1nc2cc(Cl)c(-c3ccccc3)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4093406
- Molecule type: Small molecule
- Molecular weight: 300.75
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mushroom tyrosinase using L-DOPA substrate at 50 to 100 uM incubated for 10 mins
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1ccccc1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL1825209
- Molecule type: Small molecule
- Molecular weight: 342.35
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.89
- LogP: 1.34
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- 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: COc1cc(/C=C/C(=O)O)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL109341
- Preferred name: SINAPINATE
- Molecule type: Small molecule
- Molecular weight: 224.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 1.51
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: Radioligand dose-displacement binding assays for u-opioid receptors used 0.2nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 uL binding buffer (10mM MgCl2, 1mM EDTA, 5% DMSO, 50mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 hr at about 25C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard, Meriden, Conn.) presoaked in 0.5% polyethylemimine using a 96-well tissue harvester (Brandel, Gaithersburg, Md.) followed by performing three filtration washes with 500uL of ice-cold binding buffer. Filter plates were subsequently dried at 50C for 2-3 hours. BetaScint scintillation cocktail (Wallac, Turku, Finland) was added (50uL/well), and plates were counted using a Packard Top-Count for 1 min/well.
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C1(O)CCN(c2nc3ccccc3n([C@H]3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3695253
- Molecule type: Small molecule
- Molecular weight: 508.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.9
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.64

## 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 Ki; relation =; value 723; units nM; pChEMBL 6.14; comment 142427

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(=O)[nH]c1)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3695237
- Molecule type: Small molecule
- Molecular weight: 501.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.09
- LogP: 4.62
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Transforming protein RhoA
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@]1(N)[C@@H]2C[C@@H]([C@@H](c3cccc(Nc4ccc(N)cc4)c3)C2)[C@H]1Sc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3237585
- Molecule type: Small molecule
- Molecular weight: 473.64
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: 5.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## 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=C1C=C(Nc2cccc3cc(S(=O)(=O)O)ccc23)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1802523
- Molecule type: Small molecule
- Molecular weight: 379.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.54
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Thrombolytic activity in human blood after 60 mins
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4174467
- Molecule type: Small molecule
- Molecular weight: 419.46
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.23
- LogP: 2.84
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.56

## 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=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1CCBr
- Properties:
- ChEMBL ID: CHEMBL4160421
- Molecule type: Small molecule
- Molecular weight: 468.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.93
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Mus musculus Swiss albino (mouse) assessed as motor impairment at 100 mg/kg, ip measured for 1 min by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)NCc1ccccc1-c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL2235340
- Molecule type: Small molecule
- Molecular weight: 283.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.02
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.91

## 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=C(NCc1ccccc1-c1cccnc1)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2235339
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.02
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza B virus neuraminidase R152K mutant
- Assay organism: Influenza B virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cn(CC)c2ccc(-n3cc(C4=CCCCC4)nn3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3740548
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.01
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HCV Replicon Luciferase Assay: To evaluate compound efficacy, titrated compounds were transferred to sterile 384-well tissue culture treated plates, and the plates were seeded with HCV replicon cells (50 μL at a density of 2.4×103 cells/well) in DMEM containing 4% FBS (final DMSO concentration at 0.5%). After 3 days incubation at 37° C., cells were analyzed for Renilla Luciferase activity using the EnduRen substrate (Promega cat #E6485) according to the manufacturer's directions. Briefly, the EnduRen substrate was diluted in DMEM and then added to the plates to a final concentration of 7.5 μM. The plates were incubated for at least 1 h at 37° C. then read on a Viewlux Imager (PerkinElmer) using a luminescence program. The 50% effective concentration (EC50) was calculated using the four-parameter logistic formula noted above.To assess cytotoxicity of the compounds, Cell Titer-Blue (Promega) was added to the EnduRen-containing plates and incubated for at least 4 hrs at 37° C. The fluorescence signal from each well was read using a Viewlux Imager. All CC50 values were calculated using the four-parameter logistic formula.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(c1cc2oc(-c3ccc(Oc4cccc(F)c4)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5828911
- Molecular weight: 657.76
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.95
- LogP: 7.37
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.3; units nM; pChEMBL 8.64; comment 707134

## Query Molecule B
- Canonical SMILES: CCN(c1cc2oc(-c3ccc(Oc4cccc(F)c4)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NCC(C)(C)CO)c1)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL6000293
- Molecular weight: 687.79
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 138.18
- LogP: 6.59
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv infected in BALB/c mouse model assessed as protection against mouse mortality at 12.5 to 100 mg/kg administered daily via oral gavage for 5 days per week measured after 14 to 28 days post dosage
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)c1cc3c(F)cc(F)cc3[nH]1)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4464873
- Molecule type: Unknown
- Molecular weight: 332.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## 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: CC1(C)CCC(NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL3086114
- Molecule type: Small molecule
- Molecular weight: 339.27
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 5.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)cc1OCCNCCCc1c[nH]c2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL127171
- Molecule type: Small molecule
- Molecular weight: 360.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 46.28
- LogP: 4.06
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: c1ccc2c(CCCNCCOc3cccc4[nH]cnc34)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL331609
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 65.73
- LogP: 3.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(C)C1
- Properties:
- ChEMBL ID: CHEMBL1783954
- Molecule type: Small molecule
- Molecular weight: 305.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccccc1OCCCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL95029
- Molecule type: Small molecule
- Molecular weight: 802.97
- Heavy atoms: 59
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 121.66
- LogP: 7.48
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ferroptosis in human MDA-MB-231 cells with assessed as decrease in FTH1 protein expression level at 5 to 20 nM incubated for 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5422297
- Molecular weight: 381.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## 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: COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5415644
- Molecular weight: 426.24
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 3',5'-cyclic-AMP phosphodiesterase 7B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL5308250
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.92
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.9

## 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 -2.1; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5280568
- Molecular weight: 291.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 1.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: M14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4634467
- Molecule type: Unknown
- Molecular weight: 432.13
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## 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: CN(C)/C=C1\C[C@H]2C(=O)N(/C(=C/N(C)C)c3ccncc3)C(N(C)C)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL4646102
- Molecule type: Unknown
- Molecular weight: 384.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.23
- LogP: 0.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human HCT116 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1OC(=O)c1c(C)noc1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3982614
- Molecule type: Small molecule
- Molecular weight: 411.8
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.77
- LogP: 4.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10900; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1OC(=O)c1c(C)noc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3892120
- Molecule type: Small molecule
- Molecular weight: 377.35
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.77
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.64