jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at LRH-1 in human HepG2 cells assessed as downregulation of Acss3 mRNA expression at 10 uM incubated for 24 hrs by RT-qPCR based RNA-seq analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 5 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCC)=C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4551205
- Molecule type: Unknown
- Molecular weight: 464.68
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 6.09
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## 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(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5177743
- Molecular weight: 550.77
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 109.49
- LogP: 6.71
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV1 KOS infected in HEL cells assessed as inhibition of virus-induced cytopathicity
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: C[C@H](NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL475925
- Molecule type: Small molecule
- Molecular weight: 542.49
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 172.68
- LogP: 2.6
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@H](C)NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL559944
- Molecule type: Small molecule
- Molecular weight: 530.48
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 172.68
- LogP: 2.57
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Hep3B cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: Hep 3B2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4642834
- Molecule type: Unknown
- Molecular weight: 477.54
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 100.38
- LogP: 4.06
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(I)cc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4641828
- Molecule type: Unknown
- Molecular weight: 527.34
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 100.38
- LogP: 3
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pGI50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A498 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2sc(Cc3sc(N)nc3O)nn12
- Properties:
- ChEMBL ID: CHEMBL556214
- Molecule type: Small molecule
- Molecular weight: 268.33
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.22
- LogP: 0.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## 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 pGI50; comment Not Active

## Query Molecule B
- Canonical SMILES: Sc1nn2c(COc3ccc(Cl)cc3)nnc2s1
- Properties:
- ChEMBL ID: CHEMBL555229
- Molecule type: Small molecule
- Molecular weight: 298.78
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.31
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human IDO1 assessed as change in spectral signal at 200 uM by CPMG NMR spectrometry analysis
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4437046
- Molecule type: Unknown
- Molecular weight: 378.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.44
- LogP: 1.82
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## 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: Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL504816
- Preferred name: (L)-1-METHYLTRYPTOPHAN
- Molecule type: Small molecule
- Molecular weight: 218.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.25
- LogP: 1.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Duck hepatitis B virus (DHBV) infected duck assessed as reduced inflammation in liver at 2 to 50 mg/kg, po for 30 days
- Assay organism: Duck hepatitis B virus
- Assay tissue: Liver
- Target name: Duck hepatitis B virus
- Target type: ORGANISM
- Target organism: Duck hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(Cn1cnc2c(Sc3ccc4c(c3)CCO4)nc(N)nc21)OCP(=O)(OCC(F)(F)F)OCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2237814
- Molecule type: Small molecule
- Molecular weight: 601.47
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 123.61
- LogP: 5.21
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.18

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1F
- Properties:
- ChEMBL ID: CHEMBL2237813
- Molecule type: Small molecule
- Molecular weight: 593.42
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 123.61
- LogP: 5.03
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in MPTP/probenecid -induced C57BL/6 mouse model of Parkinson's disease at 1 to 2 mg/kg, po pretreated with MPTP/probenecid for 32 days followed by compound addition for next 20 days and measured after 52 to 54 days post MPTP challenge by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1009
- Preferred name: LEVODOPA
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 197.19
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 0.05
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.51

## 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: COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5087665
- Molecule type: Unknown
- Molecular weight: 395.35
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H292 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H292
- Target name: NCI-H292
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CSc1c[nH]c2ccc(C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL3823696
- Molecule type: Small molecule
- Molecular weight: 199.24
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.37
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7220; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: N#CSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3823438
- Molecule type: Small molecule
- Molecular weight: 284.77
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.58
- LogP: 5.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Microtubule-associated protein 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
- Properties:
- ChEMBL ID: CHEMBL2062865
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.42

## 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 Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3628032
- Molecule type: Small molecule
- Molecular weight: 378.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Cytotoxicity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity was evaluated against HSV-2 at 200-400 uM; IA=inactive
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: CC(=O)OC1S[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3350044
- Molecule type: Small molecule
- Molecular weight: 478.61
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 53.99
- LogP: 5.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## 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 Cytotoxicity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n(C2S[C@@H](CO)[C@H](O)[C@H]2O)cc1F
- Properties:
- ChEMBL ID: CHEMBL2311125
- Molecule type: Small molecule
- Molecular weight: 278.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.55
- LogP: -2
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 assessed as inhibition of fusion of gp160 expressing human HeLa cells and CCR5-expressing Tat-long terminal repeat luciferase reporter cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HeLa
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(NC(=O)c2cccc(Cc3cccc4cccnc34)c2)c(Cc2cccc(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL485681
- Molecule type: Small molecule
- Molecular weight: 490.53
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.29
- LogP: 6.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(NC(=O)c2cccc(Cc3ccc(F)cc3)c2)c(Cc2cccc([N+](=O)[O-])c2)c1
- Properties:
- ChEMBL ID: CHEMBL487934
- Molecule type: Small molecule
- Molecular weight: 484.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 109.54
- LogP: 5.87
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against multidrug resistant Plasmodium yoelii infected in swiss mouse assessed as increase in survival time at 48 mg/kg, po administered for 4 days and measured on day 28
- Assay organism: Plasmodium yoelii
- Target name: Plasmodium yoelii
- Target type: ORGANISM
- Target organism: Plasmodium yoelii

## Reference Molecule A
- Canonical SMILES: CCOC1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL206947
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.73

## 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@@H]1CC[C@H]2[C@@H](C)C(=O)N(CCO)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
- Properties:
- ChEMBL ID: CHEMBL5407405
- Molecular weight: 325.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.23
- LogP: 1.67
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P4 receptor by beta-arrestin recruitment assay
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)O)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3359523
- Molecule type: Small molecule
- Molecular weight: 481.9
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 85; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: O=C(O)CC1CCn2c1cc1cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL3358955
- Molecule type: Small molecule
- Molecular weight: 457.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.46
- LogP: 6.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transmembrane 9 superfamily member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 4216.83; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
- Properties:
- ChEMBL ID: CHEMBL5183772
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.41
- LogP: 4.31
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9185; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3c[nH]cn3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5195145
- Molecular weight: 444.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.41
- LogP: 4.44
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.26