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: Anticonvulsant activity in mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures at 30 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NC(=S)Nc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1783506
- Molecule type: Small molecule
- Molecular weight: 464.93
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 4.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- 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

## Query Molecule B
- Canonical SMILES: COc1ccccc1NC(=S)NC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1783511
- Molecule type: Small molecule
- Molecular weight: 494.96
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine sensitive Plasmodium falciparum 3D7 after 72 hrs by SYBR green 1 dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccccc1C(=O)/C=C/c1ccc(Cl)cc1)NCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL4088904
- Molecule type: Small molecule
- Molecular weight: 520.42
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 6.04
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 255.4; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: Cc1ccc(/C=C/C(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4081977
- Molecule type: Small molecule
- Molecular weight: 365.86
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa ATCC 10145 by microdilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL174
- Preferred name: AMPICILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity against human SK-N-SH cells assessed as cell viability at 40 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-SH
- Target name: SK-N-SH
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3ccccc3Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL3745757
- Molecule type: Small molecule
- Molecular weight: 394.81
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.3
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- 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: Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3ccccc3Br)cc12
- Properties:
- ChEMBL ID: CHEMBL3746565
- Molecule type: Small molecule
- Molecular weight: 439.27
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.3
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Chang liver cells assessed as reduction in cell viability after 24 hrs by DAPI/propidium iodide staining based assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4553867
- Molecule type: Unknown
- Molecular weight: 647.76
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 160.6
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OC(=O)CCCCCOC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4539969
- Molecule type: Unknown
- Molecular weight: 761.91
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 186.9
- LogP: 4.66
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as cell growth inhibition measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5187709
- Molecular weight: 520.97
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.55
- LogP: 6.28
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3210; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: O=C(/C=C/C1Oc2ccccc2O1)c1ccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5198019
- Molecular weight: 530.54
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.01
- LogP: 5.27
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzymatic Activity Assay: Enzymatic activity assay was conducted using EZH2(Y641F) TR-FRET assay KIT from Cisbio company on compounds that were shown to be active in primary screening, wherein GSK126 (purchased from Shanghai Haoyuan Chemexpress Co., Ltd.) and EPZ6438 (CAS No. 1403254-99-8, purchased from Shanghai Haoyuan Chemexpress Co., Ltd.) were used as control.2 μL of PRC2 protein complex that contained 14 ng protein (comprising EZH2(Y641F), EED protein, SUZ12 protein, RbAp48 protein and AEBP2 protein, purchased from BPS Bioscience, USA, catalog #51017) and 4 μL of 10 mM of 3-fold gradient diluted compounds of the invention were mixed respectively, and incubated for 5 minutes in a 384-well shallow plate at room temperature. Then the reaction substrates, 2 μL of 2.5 μM Histone3K27ME1 (purchased from AnaSpec, USA, catalog #65366) and 2 μL 75 μM adenosylmethionine (SAM) (purchased from sigma, USA, catalog # A7007), were mixed and incubated at room temperature for 4 hours. Subsequently 5 μL of the assay antibody, H3K27me3-Eu(K)Ab (purchased from cisbio bioassays, USA, #61 KC3KAE) and 5 μL Streptavidin-XL665 (purchased from cisbio bioassays, USA, #610SAXLA), were added and incubated for 1 hour at room temperature. The resultant was read on Spectramax i3 (Molecular Devices, USA) which was set in a TR-FRET reading mode, to obtain absorption data at wavelength 665 nm and 620 nm.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(C(=O)C1CCCC1)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
- Properties:
- ChEMBL ID: CHEMBL5830687
- Molecular weight: 612.82
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.64
- LogP: 5.37
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 515; units nM; pChEMBL 6.29; comment 900675

## Query Molecule B
- Canonical SMILES: CCN(C(=O)C1CCCC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
- Properties:
- ChEMBL ID: CHEMBL6014520
- Molecular weight: 624.83
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.64
- LogP: 5.37
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H460 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)c2c(c(O)c3oc4cc(OC)cc(C)c4c(=O)c3c2O)C1=O
- Properties:
- ChEMBL ID: CHEMBL373432
- Preferred name: BIKAVERIN
- Molecule type: Small molecule
- Molecular weight: 382.32
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.27
- LogP: 2.58
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.51

## 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: 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

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HPDE6c7 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HPDE6c7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4848205
- Molecule type: Unknown
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.57
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)[C@H]31
- Properties:
- ChEMBL ID: CHEMBL5596940
- Molecular weight: 361.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.64
- LogP: 3.24
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells up to 60 uM after 48 hrs by neutral red assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL269671
- Preferred name: ARTEMISININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## 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: Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(Cl)n1
- Properties:
- ChEMBL ID: CHEMBL2089232
- Molecule type: Small molecule
- Molecular weight: 376.29
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membrane after 90 mins by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3818951
- Molecule type: Small molecule
- Molecular weight: 505.62
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 117.36
- LogP: 4.25
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1004; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCC(C)NC(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL179861
- Molecule type: Small molecule
- Molecular weight: 338.84
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulatory activity against alpha7 nAChR in human IMR-32 cells assessed as potentiation of PNU-282987-induced Ca2+ efflux at by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)c1sc(-c2ccc(Cl)cc2)c(C)c1-c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4457158
- Molecule type: Unknown
- Molecular weight: 419.96
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.23
- LogP: 5.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## 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 EC50; relation =; value 324; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL490153
- Molecule type: Small molecule
- Molecular weight: 402.9
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 82.16
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL259565
- Molecule type: Small molecule
- Molecular weight: 447.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.39
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL265212
- Molecule type: Small molecule
- Molecular weight: 378.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.5
- LogP: 2.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
- Assay organism: Homo sapiens
- Target name: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4648416
- Molecule type: Unknown
- Molecular weight: 666.74
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 177.39
- LogP: 2.7
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCOCCOCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4635450
- Molecule type: Unknown
- Molecular weight: 798.9
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 205.08
- LogP: 2.75
- Rotatable bonds: 21
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.16