jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CRBN-DDB1 ligand-displacement AlphaScreen Assay: A thalidomide competition AlphaScreen assay was employed to measure the binding affinity (IC50) of thalidomide conjugates and novel IMiDs to CRBN-DDB1. In 384-well AlphaPlates (Perkin Elmer), 50 nM CRBN-DDB1 and 125 nM biotin-thalidomide were diluted in 20 uL assay buffer (50 mM HEPES pH 7.4, 200 mM NaCl, 1 mM TCEP, and 0.1% BSA) containing competitor compound or DMSO. Following a 30 min incubation, 20 uL detection solution containing Streptavidin Donor Beads and Nickel Chelate AlphaLISA® Acceptor Beads diluted to 20 ng/uL in assay buffer was added to each well. After 1 hr incubation at RT, luminescence was measured on the Envision 2104 plate reader. Percent activity values were calculated by setting the average background (no protein wells) to 0% the average DMSO wells to 100% activity. Standard deviations were determined from at least four replicate measurements for compound concentration. Data were analyzed and plotted using GraphPad PRISM v6 and CRBN Alpha IC50 values were determined using the log(inhibitor) vs normalized response−variable slope analysis module.
- Target name: Protein cereblon/DNA damage-binding protein 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4303781
- Molecule type: Small molecule
- Molecular weight: 841.39
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 194.05
- LogP: 5.24
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 134; units nM; pChEMBL 6.87; comment 1071283

## Query Molecule B
- Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297459
- Preferred name: CC-11006
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 355.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 112.65
- LogP: 0.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant MAGL (unknown origin) using 4-Nitrophenlyacetate as substrate incubated for 15 mins followed by substrate addition and measured after 5 mins
- Assay organism: Homo sapiens
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4ccc(C(F)(F)F)cc4Br)C3)C[C@H]2N1
- Properties:
- ChEMBL ID: CHEMBL4874643
- Molecule type: Unknown
- Molecular weight: 490.32
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.88
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: O=C1CO[C@H]2CCN(C(=O)N3CC(OCc4ccc(Cl)cc4Oc4ccccc4)C3)C[C@H]2N1
- Properties:
- ChEMBL ID: CHEMBL4875383
- Molecule type: Unknown
- Molecular weight: 471.94
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.34
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KB-7d cells
- Assay organism: Homo sapiens
- Assay cell type: KB-7d
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- 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

## 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: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TrxR
- Assay organism: Homo sapiens
- Target name: Thioredoxin reductase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc2c(c1[N+](=O)[O-])OCO2
- Properties:
- ChEMBL ID: CHEMBL206829
- Molecule type: Small molecule
- Molecular weight: 212.12
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 104.74
- LogP: 1.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc2nsnc2c1
- Properties:
- ChEMBL ID: CHEMBL206713
- Molecule type: Small molecule
- Molecular weight: 181.18
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.92
- LogP: 1.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human IN1760 cells assessed as decrease in cell proliferation after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: IN1760
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCc1csc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3358210
- Molecule type: Small molecule
- Molecular weight: 164.23
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.23
- LogP: 2.39
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 2.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1080000; units nM; pChEMBL 2.97

## Query Molecule B
- Canonical SMILES: OCc1c(-c2ccccc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2349385
- Preferred name: (2-PHENYL-1H-INDOL-3-YL)METHANOL
- Molecule type: Small molecule
- Molecular weight: 223.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 2.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against lamivudine/entecavir- resistant Hepatitis B virus infected in human HepG2 A64 cells assessed as inhibition of DNA replication
- Assay organism: Homo sapiens
- Assay cell type: HepG2.A64
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CSc1nc2ccc(OCCCOc3ccnc(N)n3)cc2c(=O)n1Cc1ccco1
- Properties:
- ChEMBL ID: CHEMBL5191653
- Molecular weight: 545.62
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 127.52
- LogP: 4.56
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Nc1nccc(OCCCOc2ccc3nc(SCc4ccccc4)n(Cc4ccco4)c(=O)c3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5188414
- Molecular weight: 515.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.29
- LogP: 4.55
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL183
- Preferred name: 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX]
- Molecule type: Small molecule
- Molecular weight: 304.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL113142
- Preferred name: ZM-241385
- Molecule type: Small molecule
- Molecular weight: 337.34
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.39
- LogP: 1.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGF stimulated phosphorylation of KDR on tyrosine residues in human kidney cells expressing vascular endothelial growth factor receptor 2
- Assay cell type: kidney
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL170137
- Molecule type: Small molecule
- Molecular weight: 425.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.88
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: c1ccc(-c2ccn3c(-c4cccnc4)cnc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL172292
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.19
- LogP: 4.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cn1
- Properties:
- ChEMBL ID: CHEMBL4063859
- Molecule type: Small molecule
- Molecular weight: 532.58
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68.3; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4073491
- Molecule type: Small molecule
- Molecular weight: 543.6
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.98
- LogP: 6.91
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.67
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cell division cycle 7-related protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2ccn(-c3cccc(N)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2348181
- Molecule type: Small molecule
- Molecular weight: 234.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.63
- LogP: 2.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10400; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: c1cnc2[nH]cc(-c3nnc(NCc4ccncc4)o3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3093068
- Molecule type: Small molecule
- Molecular weight: 292.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.52
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U87MG after 48 hrs by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2c(C)oc3c(O)c(OC)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1823147
- Molecule type: Small molecule
- Molecular weight: 372.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.36
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 9.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against CHO cells assessed as reduction in cell viability measured after 24 hrs by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccccc5)cc4)=CO[C@@H](OCc4ccccc4)[C@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL4787688
- Molecule type: Unknown
- Molecular weight: 679.79
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 109.39
- LogP: 7.85
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4785543
- Molecule type: Unknown
- Molecular weight: 838.99
- Heavy atoms: 62
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 100.14
- LogP: 8.89
- Rotatable bonds: 20
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in dog enterocyte brush border membrane
- Assay organism: Canis lupus familiaris
- Target name: Niemann-Pick C1-like 1 protein
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NCC#CN1C(=O)[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]1c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL504066
- Molecule type: Small molecule
- Molecular weight: 622.62
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 203.16
- LogP: -0.38
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- 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; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL321017
- Molecule type: Small molecule
- Molecular weight: 585.56
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 156.99
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CCK8 from guinea pig brain CCK2 receptor by liquid scintillation counting
- Assay organism: Cavia porcellus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(CCN3CCOCC3)C2=O)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1806517
- Molecule type: Small molecule
- Molecular weight: 537.66
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.45
- LogP: 3.25
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 28.84; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CC(C)CCN1C(=O)C(NC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)N(CCN2CCOCC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1808401
- Molecule type: Small molecule
- Molecular weight: 561.61
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.22
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.44