jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Folate receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3086865
- Molecule type: Small molecule
- Molecular weight: 407.43
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 0.76
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## 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: Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3628344
- Molecule type: Small molecule
- Molecular weight: 447.47
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.12
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.4 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
- Assay organism: Homo sapiens
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
- Properties:
- ChEMBL ID: CHEMBL3663304
- Molecule type: Small molecule
- Molecular weight: 398.81
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.26
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47; comment 491769

## Query Molecule B
- Canonical SMILES: C[C@H]1Cn2c(nnc2-c2cccc(C(F)(F)F)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3663278
- Molecule type: Small molecule
- Molecular weight: 489.81
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.91
- LogP: 5.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse B16 cells assessed as cell growth inhibition incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: B16
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL90555
- Preferred name: VINCRISTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 824.97
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 171.17
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JAK/STAT signalling pathway in human CD4+ve Th cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation upto 1000 nM preincubated for 1 hr followed by IL-6 stimulation and measured after 30 mins by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: CD4+ve Th
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21
- Properties:
- ChEMBL ID: CHEMBL5188882
- Molecular weight: 442.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.74
- LogP: 4.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## 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: CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
- Properties:
- ChEMBL ID: CHEMBL4564280
- Molecule type: Unknown
- Molecular weight: 428.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.74
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug localization in endoplasmic reticulum of human A549 cells at 1 uM after 4 hrs by DiOC6(3) ER-tracker green based fluorescence microscopic method
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4525164
- Molecule type: Unknown
- Molecular weight: 721.9
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 167.13
- LogP: 8.11
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.12

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3C(C)OCCO
- Properties:
- ChEMBL ID: CHEMBL4520967
- Molecule type: Unknown
- Molecular weight: 709.84
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 187.36
- LogP: 6.3
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Mus musculus (mouse) assessed as difficulties in respiration at 50 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNCCOc1c(Br)cccc1Br.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2260919
- Molecule type: Small molecule
- Molecular weight: 399.04
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## 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: CNC(C)COc1c(Br)cccc1Br.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2260929
- Molecule type: Small molecule
- Molecular weight: 413.06
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vaccinia virus Lederle infected in human HEL cells assessed as reduction of virus-induced cytopathogenicity at 250 uM
- Assay organism: Vaccinia virus
- Assay cell type: HEL
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2ccccc2F)ON1C
- Properties:
- ChEMBL ID: CHEMBL2338640
- Molecule type: Small molecule
- Molecular weight: 360.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.1
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## 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: CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2cccc(Br)c2)ON1C
- Properties:
- ChEMBL ID: CHEMBL2338644
- Molecule type: Small molecule
- Molecular weight: 421.23
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.1
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-N-methylspiperone from human dopmaine D4.4 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5394229
- Molecular weight: 520.68
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.84
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2ccccc2CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5416644
- Molecular weight: 488.63
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.07
- LogP: 4.38
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in Wistar albino rat assessed as inhibition of carrageenan-induced paw edema at 33.6 mg/kg, ig administered 1 hr before carrageenan challenge measured after 1 to to 24 hrs post carrageenan challenge by plethysmometer
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1ccc([C@H](CF)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1945285
- Molecule type: Small molecule
- Molecular weight: 224.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

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

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

## Query Molecule B
- Canonical SMILES: CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL175
- Preferred name: DEXIBUPROFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 206.28
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against BVDV infected in MDBK cells assessed as reduction in viral induced cell destruction by MTT assay
- Assay organism: Bovine viral diarrhea virus 1
- Assay cell type: MDBK
- Target name: Bovine viral diarrhea virus 1
- Target type: ORGANISM
- Target organism: Bovine viral diarrhea virus 1

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)[nH]c1ccncc12
- Properties:
- ChEMBL ID: CHEMBL12540
- Molecule type: Small molecule
- Molecular weight: 168.2
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 2.72
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## 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 EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)[nH]c1cnccc12
- Properties:
- ChEMBL ID: CHEMBL275224
- Preferred name: NORHARMANE
- Molecule type: Small molecule
- Molecular weight: 168.2
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 2.72
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for inhibition of 4 uM ADP-induced human platelet aggregation
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)COc1cccc2c1CCC(C/C=N/OC(c1ccccc1)c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL10742
- Molecule type: Small molecule
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.12
- LogP: 5.44
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.36

## 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: O=C(O)COc1cccc2c1CCCC2CC/C=N/OC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL10470
- Molecule type: Small molecule
- Molecular weight: 443.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.12
- LogP: 6.14
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LSD from 5-HT2B after 1.5 hrs by liquid scintillation counting
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CCN2CCN(Cc3cc4ccccc4o3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1834253
- Molecule type: Small molecule
- Molecular weight: 350.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 28.85
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: c1ccc(CCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1834255
- Molecule type: Small molecule
- Molecular weight: 334.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.62
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3310916
- Molecule type: Small molecule
- Molecular weight: 361.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 3.14
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 324; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2C)cc1
- Properties:
- ChEMBL ID: CHEMBL3310913
- Molecule type: Small molecule
- Molecular weight: 380.55
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of morphological changes in synchronized ring stage Plasmodium falciparum W2 infected in human erythrocytes assessed as swollen food vacuoles with accumulated hemoglobin at 300 nM measured after 36 hrs by Giemsa staining-based photomicrographic method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4467013
- Molecule type: Unknown
- Molecular weight: 844.97
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 190.24
- LogP: 5
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.15

## 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: COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4434685
- Molecule type: Unknown
- Molecular weight: 804.91
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 190.24
- LogP: 4.08
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1