jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HIV 1 NL4-3 infected in human MT4 cells assessed as inhibition of virus-induced cytopathic effect after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(c1cc(N)nc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL1956095
- Molecule type: Small molecule
- Molecular weight: 351.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.62
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(Nc2nc(Cl)cc(Cc3c(F)cccc3F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1956085
- Molecule type: Small molecule
- Molecular weight: 356.76
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Streptococcus pneumoniae ASADH using aspartate semialdehyde and NADP+
- Assay organism: Streptococcus pneumoniae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NCc1ccc(C(=O)[O-])c(C(=O)[O-])c1)C(=O)[O-].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3616598
- Molecule type: Small molecule
- Molecular weight: 333.18
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 132.42
- LogP: -12.35
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 296000; units nM; pChEMBL 3.53

## Query Molecule B
- Canonical SMILES: N#CCCN(CC(=O)[O-])Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3616602
- Molecule type: Small molecule
- Molecular weight: 372.22
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 147.42
- LogP: -12.11
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 3.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against cobalt activated human methionine aminopeptidase 2
- Assay organism: Homo sapiens
- Target name: Methionine aminopeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL32838
- Preferred name: FUMAGILLIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 458.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.89
- LogP: 3.92
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2c[nH]nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL193610
- Molecule type: Small molecule
- Molecular weight: 159.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of eosinophil shape change in human whole blood after 10 mins by flow cytometric assay
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Assay cell type: Eosinophil
- Target name: Eosinophil
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccc(=O)n(Cc3ccc(C(C)(C)O)cc3)n2)c2cc(F)ccc2n1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL2204472
- Molecule type: Small molecule
- Molecular weight: 463.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.35
- LogP: 3.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: Cc1c(Cc2ccc(=O)n(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)n2)c2cc(F)ccc2n1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL2204479
- Molecule type: Small molecule
- Molecular weight: 571.45
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.35
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HIV1 reverse transcriptase
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2ccccc2)c1N(C)c1nc(O)nc(NCc2ccc3occc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL1271351
- Molecule type: Small molecule
- Molecular weight: 437.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.31
- LogP: 5.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(OCc2ccc3occc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL1270245
- Molecule type: Small molecule
- Molecular weight: 424.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.3
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in albino mouse at 750 mg/kg, ip assessed as mortality after 24 hrs by LD50 standard method
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)Nc2ccccc2SCCSc2ccccc2NC(=O)Nc2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL487905
- Molecule type: Small molecule
- Molecular weight: 574.73
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 100.72
- LogP: 7.88
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- 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: O=C1Nc2ccc(cc2)NC(=O)Nc2ccccc2SCCCSc2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL482615
- Molecule type: Small molecule
- Molecular weight: 450.59
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 82.26
- LogP: 6.56
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of URAT1 (unknown origin) stably expressed in HEK293 cells assessed as reduction of uric acid uptake measured after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Solute carrier family 22 member 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C([O-])CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4453888
- Molecule type: Unknown
- Molecular weight: 479.13
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.84
- LogP: -0.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 94; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: O=C([O-])CSc1nnc(Br)n1Cc1cccs1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5422088
- Molecular weight: 356.2
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.84
- LogP: -2
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: Preparation of Membranes: HEK293 cells stably expressing human CB2 receptor were collected, washed in ice cold PBS, and centrifuged at 48,000×g for 20 min at 4° C. The cell pellet was then collected, resuspended in wash buffer (20 mM HEPES, pH 7.4 and 1 mM EDTA), homogenized on ice using a Brinkman Polytron, and centrifuged at 48,000×g for 20 min at 4° C. The resultant pellet was resuspended in ice cold 20 mM HEPES, pH 7.4, homogenized again on ice, recentrifuged for 20 min at 4° C., and membrane pellets were then stored at −80° C. until needed.[3H]P55,940 and [3H]WIN55, 212-2 Radioligand Binding Assays: Radioligand binding assays for human CB2 receptors were performed using two different agonist radioligands, [3H]CP55,940 and [3H]WIN55, 212-2 and similar assay conditions. For both assays, nonspecific binding was determined in the presence of 10 μM unlabeled compound. Competition experiments consisted of addition of 20 μL of assay buffer (50 mM Tris, pH 7.4, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL of fatty acid free BSA) containing test compound (concentrations ranging from 1 pM to 100 μM), 25 μL of radioligand (1 nM final assay concentration for [3H]CP55,904 and [3H]WIN55, 212-2), and 50 μL of membranes (20 μg/mL final protein for both assays). Incubations were conducted for 1 h at room temperature, assay plates were filtered under reduced pressure over GF/B filters, washed with assay buffer and dried overnight in a 50° C. oven. Then, 25 μL of BetaScint scintillation cocktail was added to each well, and plates were read in a Packard TopCount scintillation counter.
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CONC(=O)[C@@H](NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@H]1C[C@@H]21)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5863557
- Molecular weight: 400.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 125.08
- LogP: 0.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1200; units nM; pChEMBL 5.92; comment 775991

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL6052404
- Molecular weight: 384.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.85
- LogP: 0.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against MDBK cells after 48 hrs by MTT assay
- Assay organism: Bos taurus
- Assay cell type: MDBK
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CN1CCN(CCC23OC4(CCN5CCN(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC5)C5C6CC(C7C6C4C72)C53)CC1
- Properties:
- ChEMBL ID: CHEMBL570405
- Molecule type: Small molecule
- Molecular weight: 793.28
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 22.19
- LogP: 10.74
- Rotatable bonds: 22
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL561057
- Preferred name: SQ109
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 330.56
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 24.06
- LogP: 4.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
- Assay organism: Homo sapiens
- Target name: Putative inactive group IIC secretory phospholipase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(CCS(=O)(=O)c1ccc(C)cc1)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL418597
- Molecule type: Small molecule
- Molecular weight: 537.85
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 7.94
- Rotatable bonds: 24
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOCC(CCC(O)CO)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL30265
- Molecule type: Small molecule
- Molecular weight: 443.71
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.79
- LogP: 5.9
- Rotatable bonds: 24
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 after 24 hr by disk diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)n1cnc2c(Nc3nnn[nH]3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL2299009
- Molecule type: Small molecule
- Molecular weight: 245.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.09
- LogP: 0.66
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## 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: c1nc(Nc2nnn[nH]2)c2nc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL2299005
- Molecule type: Small molecule
- Molecular weight: 203.17
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 120.95
- LogP: -0.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells expressing wild type p53 after 72 hrs by SRB 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: Nc1sc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL2386420
- Molecule type: Small molecule
- Molecular weight: 386.88
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.12
- LogP: 5.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=S)NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2386575
- Molecule type: Small molecule
- Molecular weight: 461.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 38.05
- LogP: 7.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Splicing factor 45
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)N(CCCN1CCN(CCO)CC1)c1cc(Cl)ccc1S2
- Properties:
- ChEMBL ID: CHEMBL5411229
- Molecular weight: 464.03
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 48.41
- LogP: 3.96
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells incubated for 48 hrs by CCK-8 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: CCOc1nc2cccc(C(=O)NCCc3cc(Cl)ccc3Cl)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4746177
- Molecule type: Unknown
- Molecular weight: 612.52
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.61
- LogP: 6.61
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39290; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1014
- Preferred name: CANDESARTAN CILEXETIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 610.67
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 143.34
- LogP: 6.32
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.18