jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV1 pseudovirus infected in Jurkat cells coexpressing GFP assessed as viral growth inhibition up to 100 uM incubated for 2 to 8 hrs prior to infection measured after 48 hrs by flow cytofluorimetric analysis
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: Jurkat
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: N.Nc1nc2c(ncn2COCCOP(=O)(O)N2CCOCC2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL2147482
- Molecule type: Small molecule
- Molecular weight: 391.33
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 192.82
- LogP: -0.71
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.34

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)P(=O)(O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.N
- Properties:
- ChEMBL ID: CHEMBL2147484
- Molecule type: Small molecule
- Molecular weight: 405.4
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 183.59
- LogP: 1.08
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC7
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL483254
- Preferred name: PANOBINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 77.15
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4550; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL343448
- Preferred name: ROMIDEPSIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 540.71
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.7
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse xenografted with human Eca-109 cells assessed as survival rate at 3 mg/kg, iv measured within 6 days relative to control
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCOc1cc(OCCCC(=O)O)cc(-c2c3nc(cc4[nH]c(c(-c5cc(OCCCC(=O)O)cc(OCCCC(=O)O)c5)c5nc(cc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)c1
- Properties:
- ChEMBL ID: CHEMBL5590813
- Molecular weight: 1271.39
- Heavy atoms: 96
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 243.48
- LogP: 18.21
- Rotatable bonds: 22
- Ring count: 15
- Aromatic rings: 13
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.03

## 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=C(O)CCCCOc1cc(OCCCCC(=O)O)cc(-c2c3nc(cc4[nH]c(c(-c5cc(OCCCCC(=O)O)cc(OCCCCC(=O)O)c5)c5nc(cc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)c1
- Properties:
- ChEMBL ID: CHEMBL5566096
- Molecular weight: 1327.5
- Heavy atoms: 100
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 243.48
- LogP: 19.77
- Rotatable bonds: 26
- Ring count: 15
- Aromatic rings: 13
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on cell morphology in CHO cells expressing African green monkey SOAT1 up to 21 to 23 uM
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: C[C@@H](C[C@H]1C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL4227559
- Molecule type: Small molecule
- Molecular weight: 461.04
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.58

## 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: CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C
- Properties:
- ChEMBL ID: CHEMBL4227742
- Molecule type: Small molecule
- Molecular weight: 491.11
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 5.17
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adrenergic receptor beta
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NCC(O)CON=C(C2CC2)C2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL40217
- Molecule type: Small molecule
- Molecular weight: 288.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.85
- LogP: 2.96
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.6; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL434
- Preferred name: ISOPROTERENOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.26
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated for intrinsic activity against human cloned 5-hydroxytryptamine 1B receptor
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)N2CCN(c3c(C)cccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL111302
- Molecule type: Small molecule
- Molecular weight: 553.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.89
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL323986
- Molecule type: Small molecule
- Molecular weight: 553.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.89
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GlyT2 transfected in HEK293 cells assessed as [3H]glycine uptake after 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium- and chloride-dependent glycine transporter 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(N2CCC(NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL3325497
- Molecule type: Small molecule
- Molecular weight: 427.98
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 869; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3325505
- Molecule type: Small molecule
- Molecular weight: 468.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human His6-tagged PDE4D3 UCR1 S54D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL514800
- Preferred name: APREMILAST
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 460.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 119.08
- LogP: 2.43
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4541964
- Preferred name: ZATOLMILAST
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 405.8
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.64
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro test for antitumor activity against human Jurkat cell line using a formazan dye (MTT) conversion assay.
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)cc(C)c1)C2
- Properties:
- ChEMBL ID: CHEMBL358968
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(N)c(C)c1)C2
- Properties:
- ChEMBL ID: CHEMBL344979
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.55
- LogP: 3.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Dicer-mediated pre-miRNA-21 (unknown origin) processing using pre-mRNA as substrate incubated for 15 mins by cat-ELCCA assay
- Assay organism: Not specified
- Target name: microRNA 21
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCCCCCCCC1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4848493
- Molecule type: Unknown
- Molecular weight: 1022.34
- Heavy atoms: 72
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 304.6
- LogP: 4.65
- Rotatable bonds: 23
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCC1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4862939
- Molecule type: Unknown
- Molecular weight: 1008.31
- Heavy atoms: 71
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 304.6
- LogP: 4.41
- Rotatable bonds: 23
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse assessed as effect on platelet count at 50 mg/kg, ip administered as single dose and measured after 24 hrs
- Assay organism: Mus musculus
- Assay cell type: Platelet
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5276669
- Molecular weight: 589.62
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 3.35
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.13

## 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: C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCCCCCC.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5276435
- Molecular weight: 575.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 2.96
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against GFP-fused RSV infected in Calu1 cells assessed as reduction in viral infection
- Assay organism: Tenuivirus oryzaclavatae
- Target name: Rice stripe virus
- Target type: ORGANISM
- Target organism: Tenuivirus oryzaclavatae

## Reference Molecule A
- Canonical SMILES: COP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@H]1C[C@H]2C[C@@]2(n2ccc(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL4450954
- Molecule type: Unknown
- Molecular weight: 431.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.95
- LogP: 0.7
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.43

## 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: O=c1ccn([C@@]23C[C@@H]2C[C@@H](CO)O3)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4447088
- Molecule type: Unknown
- Molecular weight: 224.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -1.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human arginase 1 using L-arginine as substrate by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Arginase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCCCB(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1812661
- Molecule type: Small molecule
- Molecular weight: 174.99
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: -0.96
- Rotatable bonds: 6
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CC(N)(CCCCB(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1812662
- Molecule type: Small molecule
- Molecular weight: 189.02
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: -0.57
- Rotatable bonds: 6
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of recombinant human GPR55 expressed in HEK293 cells assessed as increase in [35S]-GTPgammaS stimulation incubated for 60 min by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: G-protein coupled receptor 55
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3402654
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC
- Properties:
- ChEMBL ID: CHEMBL499876
- Molecule type: Small molecule
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in rat pancreas
- Assay organism: Rattus norvegicus
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL281206
- Molecule type: Small molecule
- Molecular weight: 695.64
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 144.91
- LogP: 6.2
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7380; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL283276
- Molecule type: Small molecule
- Molecular weight: 641.6
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 122.81
- LogP: 5.69
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.47