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: Intrinsic activity at human melatonin MT1 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL45
- Preferred name: MELATONIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.12
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: C=CC(=O)NCCc1coc2ccc3c(c12)CCCO3
- Properties:
- ChEMBL ID: CHEMBL3103584
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.47
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thrombin (unknown origin)
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3114557
- Molecule type: Small molecule
- Molecular weight: 524.97
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 136.2
- LogP: 1.6
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 34; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3114558
- Molecule type: Small molecule
- Molecular weight: 510.94
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 144.99
- LogP: 1.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Ret V804L (unknown origin)
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL3746678
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.71
- LogP: 5.29
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL3735401
- Molecule type: Small molecule
- Molecular weight: 465.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 94.78
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Nitrite Measured in Cell-Based System Using Plate Reader - 2061-04_Inhibitor_Dose_DryPowder_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID435007]
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1870268
- Molecule type: Small molecule
- Molecular weight: 660.75
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.74
- LogP: 4.75
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## 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 AC50; relation >; value 195000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
- Properties:
- ChEMBL ID: CHEMBL1724922
- Molecule type: Small molecule
- Molecular weight: 630.77
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 128.28
- LogP: 5.33
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vitro Enzymology Assay: EGFR, EGFR (T790M, L858R), HER2 kinase were expressed and purified through an insect cell expression system by the Department of Biology, Centaurus Biopharma, Beijing, or purchased from commercially available products.The platform for testing the kinase activity of EGFR, EGFR (T790M, L858R) and HER2 was established based on the homogeneous time-resolved fluorescence (HTRF) method provided by Cisbio Bioassays, and the activity of the compounds was determined with the platform. Starting from 100 nM (for EGFR and HER2) or 1 μM (for EGFR-T790M/L858R), the compounds were diluted in gradient of 3 times with 100% DMSO. For each concentration, 4 μL of solution was taken and added into 96 μL of reaction buffer (50 mM 4-hydroxyethylpiperazineethanesulfonic acid (HEPES)(pH 7), 0.02% NaN3, 0.01% bovine serum albumin (BSA), 0.1 mM Sodium Orthovanadate, 5 mM MgCl2, 50 nM SEB (Cisbio, Cat No. 61SEBALB), 1 mM DTT). And 2.5 μL of the mixture was taken, added into 384-well plates (OptiPlate-384, PerkinElmer), then 2.5 μL of kinase was added, mixed thoroughly by centrifuge. Then 5 μL of ATP and TK Substrate-biotin were added to initiate the reaction. The 384-well plates were incubated at 23° C. in an incubator for a certain period of time, then 5 μL of Eu3+-Cryptate labeled TK-Antibody and 5 μL of streptavidin-XL665 were added to stop the reaction. After 1 h incubation in an incubator, the fluorescence value was read on Envision (PerkinElmer). The IC50 value of the compound was calculated with the software GraphPad Prism 5.
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OC)c(NC4CCN(C(=O)C=C)CC4)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL5931174
- Molecular weight: 427.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.6; units nM; pChEMBL 8.07; comment 648090

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC(Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5789472
- Molecular weight: 425.9
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: CO[C@@H]1C(=O)N(C/C(C#N)=C/c2ccccc2)[C@@H]1c1cccc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3915490
- Molecule type: Small molecule
- Molecular weight: 332.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.33
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxic effect on human ovarian (A2780) cancer cell line
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL420463
- Molecule type: Small molecule
- Molecular weight: 468.63
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 117.35
- LogP: 3.74
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cnc(CSc2cnc(Nc3ccccc3)s2)o1
- Properties:
- ChEMBL ID: CHEMBL318564
- Molecule type: Small molecule
- Molecular weight: 345.49
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 50.95
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse J774 cells assessed as reduction in LPS-induced MCP1 expression after 24 hrs by ELISA
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: J774
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13600; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL83527
- Preferred name: PTEROSTILBENE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 256.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation preincubated with fentanyl for 2 mins followed by compound addition in presence of naloxone
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
- Properties:
- ChEMBL ID: CHEMBL190461
- Preferred name: CANNABIDIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## 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: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OC
- Properties:
- ChEMBL ID: CHEMBL499322
- Molecule type: Small molecule
- Molecular weight: 342.52
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 6.45
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human UCI101 cells after 2 days by Alamar blue staining
- Assay organism: Homo sapiens
- Assay cell type: UCI101
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)NC(C)(C)c1ccc2ccccc2c1)C(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1083050
- Molecule type: Small molecule
- Molecular weight: 523.72
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 5.1
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(C)(C)c1ccccc1)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1084767
- Molecule type: Small molecule
- Molecular weight: 459.63
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding to rat mGluR1a (metabotropic glutamate receptor) expressed in HEK-293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL575060
- Preferred name: GLUTAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 147.13
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.74
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## 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 Ki; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: N[C@H](C(=O)O)c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL94990
- Molecule type: Small molecule
- Molecular weight: 195.17
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 0.47
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Tulahuen TcVI infected in Swiss mouse model of Chagas disease assessed as increase in host survival at 100 mg/kg once daily for 5 consecutive days through oral gavage starting on day 8 post infection measured 14 days post infection
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1397
- Preferred name: POSACONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 700.79
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 115.7
- LogP: 4.57
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## 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: CS(=O)(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL1863145
- Molecule type: Small molecule
- Molecular weight: 383.88
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.51
- LogP: 2.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prostaglandin E2 receptor EP4 subtype
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3039498
- Preferred name: GRAPIPRANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 491.62
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.98
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## 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: O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL192729
- Molecule type: Small molecule
- Molecular weight: 523.59
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 146.97
- LogP: 4
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse B16-F10 cells assessed as reduction in cell viability incubated for 48 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL5191459
- Molecular weight: 394.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.78
- LogP: 1.53
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46800; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: Cc1cc2cccnc2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5573665
- Molecular weight: 428.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.88
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.89