jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards peroxisome proliferator activated receptor alpha
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(Cc2ccccc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL81592
- Molecule type: Small molecule
- Molecular weight: 457.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 5.74
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL66206
- Molecule type: Small molecule
- Molecular weight: 381.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 4.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of membrane depolarization in Enterococcus faecalis ATCC 29212 at 0.25 times MIC after 60 mins by DiOC23 dye based based flow cytometry
- Assay organism: Enterococcus faecalis
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5193886
- Molecular weight: 1967.44
- Heavy atoms: 139
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 26
- TPSA: 770.31
- LogP: -4.93
- Rotatable bonds: 68
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.03

## 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: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5179323
- Molecular weight: 2573.21
- Heavy atoms: 181
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 34
- TPSA: 1064.51
- LogP: -6.56
- Rotatable bonds: 95
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at CB1 receptor in rat cerebellar membranes at <10 uM by [35S]GTPgammaS binding assay
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebellum
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c(=O)n(Cc3ccc(F)cc3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3114181
- Molecule type: Small molecule
- Molecular weight: 448.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.33
- LogP: 5.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## 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=C(NC1CCCCCC1)c1cc(-c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3114182
- Molecule type: Small molecule
- Molecular weight: 418.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction.For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.All compounds are dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM.Assay reactions are then carried out in 384-well plates, with hACC2 in an appropriate dilution and at final assay concentrations (f.c.) of 100 mM Tris (pH 7.5), 10 mM trisodium citrate, 25 mM KHCO3, 10 mM MgCl2, 0.5 mg/ml BSA, 3.75 mM reduced L-glutathione, 15 U/ml lactate dehydrogenase, 0.5 mM phosphoenolpyruvate.
- Assay organism: Homo sapiens
- Target name: Acetyl-CoA carboxylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F
- Properties:
- ChEMBL ID: CHEMBL3691209
- Molecule type: Small molecule
- Molecular weight: 401.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.69
- LogP: 3.86
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.73

## 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 251; units nM; pChEMBL 6.6; comment 273069

## Query Molecule B
- Canonical SMILES: CCC(C)Oc1ccc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)nc1
- Properties:
- ChEMBL ID: CHEMBL3686522
- Molecule type: Small molecule
- Molecular weight: 397.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.69
- LogP: 4.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to syndecan 4 in mouse NIH/3T3 cells assessed as stimulation of beta 1 integrin-mediated cell adhesion at 50 ug/ml after 2 hrs by microscopic analysis
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: Syndecan-4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2063781
- Molecule type: Protein
- Molecular weight: 2471.92
- Heavy atoms: 173
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 36
- TPSA: 1037.7
- LogP: -11.03
- Rotatable bonds: 80
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.01

## 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: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2063777
- Preferred name: ASTDLPGLKAATHYTITIRGVKC
- Molecule type: Protein
- Molecular weight: 2416.83
- Heavy atoms: 169
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 36
- TPSA: 996.03
- LogP: -10.91
- Rotatable bonds: 77
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: C-X-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(C(F)(F)F)nc3)C[C@H]2C)n1
- Properties:
- ChEMBL ID: CHEMBL5201967
- Molecular weight: 533.5
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 80.04
- LogP: 4.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2sc(Br)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL3971056
- Molecule type: Small molecule
- Molecular weight: 537.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.83
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against A/WSN/33 strain (an H1N1 subtype) influenza virus was measured by cell protection assay in MDBK cells; Not active
- Assay organism: Bos taurus
- Assay cell type: MDBK
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc4ccccc4cc3O)CCN21
- Properties:
- ChEMBL ID: CHEMBL65829
- Molecule type: Small molecule
- Molecular weight: 338.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.88

## 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 EC50; units ug.mL-1; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc4c(cc3O)C(C)(C)CCC4(C)C)CCN21
- Properties:
- ChEMBL ID: CHEMBL424600
- Molecule type: Small molecule
- Molecular weight: 398.59
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 4.88
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carbonic anhydrase V
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[As](O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL186553
- Preferred name: PHENOXYARSONOUS ACID
- Molecule type: Small molecule
- Molecular weight: 202.04
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 0.03
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.43; units nM; pChEMBL 8.13

## Query Molecule B
- Canonical SMILES: S
- Properties:
- ChEMBL ID: CHEMBL1200739
- Preferred name: HYDROGEN SULFIDE
- Molecule type: Small molecule
- Molecular weight: 34.08
- Heavy atoms: 1
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 0.11
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.01

Answer: 10.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at CXCR4 in human CEM cells assessed as induction of CXCR4 internalization at 0.1 to 1 uM incubated for 45 mins by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: CEM
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)[C@@H](CCCCNC(N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5612187
- Molecular weight: 1018.2
- Heavy atoms: 73
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 14
- TPSA: 449.35
- LogP: -4.6
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5613155
- Molecular weight: 975.08
- Heavy atoms: 70
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 12
- TPSA: 422.58
- LogP: -3.7
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as inhibition of hydroxyl radical generation by fluorescence spectroscopy
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(O)c(O)c1)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL465424
- Preferred name: TERNSTROSIDE A
- Molecule type: Small molecule
- Molecular weight: 466.44
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 186.37
- LogP: -0.34
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.2

## 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 IC50; relation =; value 3410; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(O)cc1)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL462808
- Preferred name: TERNSTROSIDE B
- Molecule type: Small molecule
- Molecular weight: 450.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 166.14
- LogP: -0.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5-HT1A receptor expressed in HEK cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(CCCN2CCN(c3ccccn3)CC2)Cc2cc(Cl)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4846823
- Molecule type: Unknown
- Molecular weight: 383.92
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.44
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.74; units nM; pChEMBL 8.56

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL39
- Preferred name: SEROTONIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 62.04
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 8.69
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lysophosphatidic acid receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(CCCCCCC2OCC(COP(=O)([O-])O)O2)cc1.[K+]
- Properties:
- ChEMBL ID: CHEMBL199380
- Molecule type: Small molecule
- Molecular weight: 494.65
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.05
- LogP: 2.31
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 504; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP(=O)([O-])O)O1.[K+]
- Properties:
- ChEMBL ID: CHEMBL370846
- Molecule type: Small molecule
- Molecular weight: 458.62
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.05
- LogP: 2.25
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photo-oxygenation of human Amyloid beta (1 to 42) assessed as oxygen adduct formation at 3 uM measured after photoirradiation for 30 mins using LED by MALDI-TOF-MS analysis
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(C)C)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5270830
- Molecular weight: 2918.22
- Heavy atoms: 205
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 29
- TPSA: 883.2
- LogP: 7.17
- Rotatable bonds: 81
- Ring count: 13
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0

## 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: CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(C)C)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5278698
- Molecular weight: 2951.25
- Heavy atoms: 208
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 28
- TPSA: 857.18
- LogP: 8.67
- Rotatable bonds: 80
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0