jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CC(O)C1C(O)=C(C(=O)[C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL2024571
- Preferred name: METHIOSETIN
- Molecule type: Small molecule
- Molecular weight: 333.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.84
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.61

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1nc(Cl)c2scc(Br)c2n1
- Properties:
- ChEMBL ID: CHEMBL3236404
- Molecule type: Small molecule
- Molecular weight: 283.97
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 3.76
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL186773
- Molecule type: Small molecule
- Molecular weight: 447.69
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 5.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL362160
- Molecule type: Small molecule
- Molecular weight: 461.63
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 4.53
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PA-TU-8988T cells after 72 hrs under hypoxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PaTu 8988t
- Target name: PaTu 8988t
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OCC)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4167438
- Molecule type: Small molecule
- Molecular weight: 635.84
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 151.34
- LogP: 4.18
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCCC)[C@H](C)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4168578
- Molecule type: Small molecule
- Molecular weight: 623.88
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 6.65
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as ABTS radical scavenging activity
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)NCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL400555
- Molecule type: Small molecule
- Molecular weight: 455.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.02
- LogP: 5.08
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15600; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL254070
- Molecule type: Small molecule
- Molecular weight: 441.57
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.02
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](n3cc(-c4ccc(-c5ccccc5)cc4)nn3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4440711
- Molecule type: Unknown
- Molecular weight: 976.24
- Heavy atoms: 70
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 174.52
- LogP: 5.66
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](n3cc(-c4ccc(C(C)(C)C)cc4)nn3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4524968
- Molecule type: Unknown
- Molecular weight: 956.25
- Heavy atoms: 68
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 174.52
- LogP: 5.29
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against V108I/Y181C mutant virus in the HeLa MAGI assay.
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
- Properties:
- ChEMBL ID: CHEMBL55187
- Molecule type: Small molecule
- Molecular weight: 302.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.18
- LogP: 2.29
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
- Properties:
- ChEMBL ID: CHEMBL291983
- Molecule type: Small molecule
- Molecular weight: 306.77
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.95
- LogP: 2.94
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for its inhibitory activity against porcine erythrocyte Calpain 1 up to a concentration of 1 mM; NA=Not active
- Target name: Calpain small subunit 1
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL91198
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.87

## 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: CN1C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL89560
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 1.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL3823200
- Molecule type: Small molecule
- Molecular weight: 983.11
- Heavy atoms: 62
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 399.08
- LogP: -1.31
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## 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 Ki; relation =; value 8.6; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2107036
- Preferred name: SULFASUCCINAMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 272.28
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 126.56
- LogP: 0.14
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its inhibitory activity against B/Beijing/1/87 (N2) sialidases.
- Assay organism: Influenza B virus
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza B virus (strain B/Lee/1940)

## Reference Molecule A
- Canonical SMILES: CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL300461
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 157.84
- LogP: -1.42
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13200; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL73669
- Molecule type: Small molecule
- Molecular weight: 389.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.96
- LogP: 0.67
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamate NMDA receptor; Grin1/Grin2b
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL310095
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.38
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL524012
- Molecule type: Small molecule
- Molecular weight: 475.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 4.06
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA cleavage in 5'-FAM-DNA1(U)/DNA2(A) duplex DNA (unknown origin) assessed as change in formation of DNA4 at 10 uM by fluorescence based PAGE analysis
- Assay organism: Not specified
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCNCCCNCCCCCn1cnc2c(=S)[nH]c(N)nc21
- Properties:
- ChEMBL ID: CHEMBL4454753
- Molecule type: Unknown
- Molecular weight: 366.54
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 122.6
- LogP: 1.16
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.27

## 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: NCCCNCCCNCCCn1cnc2c(=S)[nH]c(N)nc21
- Properties:
- ChEMBL ID: CHEMBL4577992
- Molecule type: Unknown
- Molecular weight: 338.49
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 122.6
- LogP: 0.38
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 1A9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@@]23CCC4[C@H](C(=O)OC)C[C@@H](OC(=O)c5ccc6c(c5)OCO6)C[C@@]4(C)[C@@H]2CC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL223650
- Molecule type: Small molecule
- Molecular weight: 480.56
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 4.48
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.47

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23CCC4[C@H](C(=O)OC)C[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5ccccc5)C[C@@]4(C)[C@@H]2CC[C@@H]1C3
- Properties:
- ChEMBL ID: CHEMBL223143
- Molecule type: Small molecule
- Molecular weight: 599.72
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119
- LogP: 4.97
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Somatostatin receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3421845
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 70.3; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3421843
- Molecule type: Small molecule
- Molecular weight: 298.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 1.39
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as induction of IL2-stimulated IFNgamma production measured after 48 hrs by ELISA
- Assay organism: Homo sapiens
- Target name: Butyrophilin subfamily 3 member A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\CCP(=O)(O)O)CO
- Properties:
- ChEMBL ID: CHEMBL4060737
- Molecule type: Small molecule
- Molecular weight: 180.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 77.76
- LogP: 0.49
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CO
- Properties:
- ChEMBL ID: CHEMBL145233
- Molecule type: Small molecule
- Molecular weight: 262.09
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.52
- LogP: 0.15
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of AKR1B10 mRNA expression in human HaCaT cells at 200 uM measured after 5 hrs by qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(S(=O)(=O)NCc2cccc(C(NC(=O)c3cccc4c3-c3ccccc3C4=O)C(=O)O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5219279
- Molecular weight: 556.6
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.87
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.25

## 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: CCCCC1CCCN1C(=O)[C@@H]1CCC[C@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
- Properties:
- ChEMBL ID: CHEMBL4440989
- Molecule type: Unknown
- Molecular weight: 463.62
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 75.43
- LogP: 5.9
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1