jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGF-induced Akt phosphorylation at Ser473 in human MDA-MB-468 cells at 5 uM treated 1.5 hrs before EGF challenge measured after 30 mins by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)CCC(N)=O)C3)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1774973
- Molecule type: Small molecule
- Molecular weight: 846.86
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 209.73
- LogP: 5.62
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## 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: CCCC[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL1774976
- Molecule type: Small molecule
- Molecular weight: 840.9
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 209.73
- LogP: 5.75
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL439849
- Preferred name: VILAZODONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.29
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 252; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL286136
- Molecule type: Small molecule
- Molecular weight: 312.8
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.79
- LogP: 2.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human factor 11a
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)NCc1ccc(Cl)cc1Cl)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL375599
- Molecule type: Protein
- Molecular weight: 655.65
- Heavy atoms: 43
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 191.19
- LogP: 3.44
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL271508
- Molecule type: Small molecule
- Molecular weight: 383.48
- Heavy atoms: 26
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 176.08
- LogP: -0.23
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Raji cells after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCOCC4)c(Cl)c3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4284156
- Molecule type: Small molecule
- Molecular weight: 543.46
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 100.64
- LogP: 5.5
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22480; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)c(Cl)c3)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4294772
- Molecule type: Small molecule
- Molecular weight: 570.53
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 94.65
- LogP: 5.8
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to SET7 (unknown origin) by SPR analysis
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase SETD7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4636360
- Molecule type: Unknown
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 1.07
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(C2=CC(=O)C=CC2=O)o1
- Properties:
- ChEMBL ID: CHEMBL4640116
- Molecule type: Unknown
- Molecular weight: 232.19
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 1.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Chk1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Chk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)c2c1c1[nH]cnc1c1[nH]c3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL240747
- Preferred name: GRANULATIMIDE
- Molecule type: Small molecule
- Molecular weight: 276.26
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.64
- LogP: 2.08
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)c2c1c1c3ccccc3[nH]c1n1cncc21
- Properties:
- ChEMBL ID: CHEMBL413188
- Preferred name: ISOGRANULATIMIDE
- Molecule type: Small molecule
- Molecular weight: 276.26
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.26
- LogP: 1.85
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against 5-hydroxytryptamine 1 receptor by 3H ligand binding experiments.
- Target name: Serotonin 1 (5-HT1) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
- Properties:
- ChEMBL ID: CHEMBL1729
- Preferred name: CISAPRIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 465.95
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.05
- LogP: 3.36
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4470; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL86
- Preferred name: METOCLOPRAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 299.8
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.59
- LogP: 2
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1
- Properties:
- ChEMBL ID: CHEMBL1086886
- Preferred name: 1-DEBROMODISCORHABDIN B
- Molecule type: Small molecule
- Molecular weight: 335.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.32
- LogP: 1.89
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.76

## 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: O=C([O-])C(F)(F)F.O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
- Properties:
- ChEMBL ID: CHEMBL553245
- Preferred name: DISCORHABDIN L
- Molecule type: Small molecule
- Molecular weight: 465.41
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 125.33
- LogP: -0.62
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-9
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL273764
- Molecule type: Small molecule
- Molecular weight: 471.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 3.88
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: C#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL278060
- Molecule type: Small molecule
- Molecular weight: 453.31
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 2.71
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
- Properties:
- ChEMBL ID: CHEMBL561784
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CCc1c(Sc2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL563355
- Molecule type: Small molecule
- Molecular weight: 366.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.86
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Choline O-acetyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL19537
- Molecule type: Small molecule
- Molecular weight: 354.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 1.71
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54
- type IC50; relation =; value 58000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL282920
- Molecule type: Small molecule
- Molecular weight: 373.24
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 0.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6jNpa mouse harbouring mouse B16-BL6 cells assessed as effect on red blood cell count at 3 mg/kg, po qd administered started on day 7 post implantation measured after 21 days
- Assay organism: Mus musculus
- Assay tissue: Blood
- Assay cell type: B16-BL6
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)ncn1
- Properties:
- ChEMBL ID: CHEMBL5288744
- Molecular weight: 424.38
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.13
- LogP: 5.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## 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: Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5276611
- Molecular weight: 442.37
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.13
- LogP: 5.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to H12 region of zebrafish VDR LBD assessed as stabilization of structural elements forming LBP at 10 fold excess compound concentration by HDX-MS analysis
- Assay organism: Danio rerio
- Target name: Vitamin D3 receptor A
- Target type: SINGLE PROTEIN
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## 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: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4(/C=C/C(=O)OCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2112315
- Molecule type: Small molecule
- Molecular weight: 510.72
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of caspase-3/7 activity in human 518A2 cells at 25 nM preincubated for 24 hrs followed by caspase-3/7 fluorogenic substrate addition and measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: 518A2
- Target name: Caspase-3/Caspase-7
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5176963
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.73
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.62

## 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: COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(OC)c1OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5203253
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.73
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Group II metabotropic glutamate receptor (mGlu2/mGlu3)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL8759
- Preferred name: EGLUMETAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 185.18
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.49
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 476; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1
- Properties:
- ChEMBL ID: CHEMBL4081453
- Molecule type: Small molecule
- Molecular weight: 334.33
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.95
- LogP: -0.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 6.97