jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 1)
- Assay tissue: Frontal cortex
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL311275
- Molecule type: Small molecule
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15.14; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
- Properties:
- ChEMBL ID: CHEMBL79261
- Preferred name: DU 125530
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 492
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 79.39
- LogP: 2.86
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 10.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse MC5R by alphascreen cAMP assay
- Assay organism: Mus musculus
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4764556
- Molecule type: Unknown
- Molecular weight: 949.13
- Heavy atoms: 69
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 294.35
- LogP: -0.84
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL441738
- Preferred name: AFAMELANOTIDE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1646.87
- Heavy atoms: 118
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 21
- TPSA: 642.98
- LogP: -4.1
- Rotatable bonds: 50
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human full length Flag-tagged RXR/His-tagged VDR by Alphascreen assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cnn(-c2ccccc2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3311420
- Molecule type: Small molecule
- Molecular weight: 194.62
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 2.23
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43200; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Oc1csc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3311419
- Molecule type: Small molecule
- Molecular weight: 150.2
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.23
- LogP: 2.61
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
- Assay tissue: Brain
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccncc3)nc21
- Properties:
- ChEMBL ID: CHEMBL2112805
- Molecule type: Small molecule
- Molecular weight: 365.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.62
- LogP: 4.84
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.5

## 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 Ki; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: COC(=O)/C=C\Nc1cc(-c2ccncc2)nc2c1c(C)c(C)n2[C@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2112806
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of hemozoin formation in 0.1 M acetate buffer at pH 4.8 after 12 hrs by tube-based high-throughput assay in presence of Plasmodium yoelii homogenate
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL170
- Preferred name: QUININE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.59
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41600; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against adenosine A2 receptor using N-[3H]-ethyl adenosine-5-uronamide in rat striatal membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Adenosine A2 receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2nc(-c3ccco3)[nH]c2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL55839
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.82
- LogP: 1.97
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL183
- Preferred name: 1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE [DPCPX]
- Molecule type: Small molecule
- Molecular weight: 304.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.68
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Excitatory amino acid transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)cs1
- Properties:
- ChEMBL ID: CHEMBL517413
- Molecule type: Small molecule
- Molecular weight: 427.32
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.11
- LogP: 4.72
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33
- type IC50; relation =; value 4677.35; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3C)o2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4557351
- Molecule type: Unknown
- Molecular weight: 415.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 114.12
- LogP: 3.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The antagonist activity was calculated as the concentration which produced a 50% reduction against 5-hydroxytryptamine 4 receptor in guinea pig ileum.
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1cc(N)c(Cl)cc1NC(=O)OCCN1CCC(C)CC1
- Properties:
- ChEMBL ID: CHEMBL49266
- Molecule type: Small molecule
- Molecular weight: 341.84
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.82
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCN(CC)CCOC(=O)Nc1cc(Cl)c(N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL49072
- Molecule type: Small molecule
- Molecular weight: 315.8
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.82
- LogP: 2.82
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant iNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(Cc2nc3cc(NC(=N)c4ccco4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3215667
- Molecule type: Small molecule
- Molecular weight: 532.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.31
- LogP: 6.24
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CNC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL256147
- Preferred name: TILARGININE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 188.23
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 111.23
- LogP: -1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: CX3C chemokine receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CSc1nc(N[C@@H](CO)CC(C)C)c2sc(N)nc2n1
- Properties:
- ChEMBL ID: CHEMBL2349327
- Molecule type: Small molecule
- Molecular weight: 419.58
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 106.18
- LogP: 3.79
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 99; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](CO)Nc1nc(SCc2cccnc2)nc2nc(N)sc12
- Properties:
- ChEMBL ID: CHEMBL2349308
- Molecule type: Small molecule
- Molecular weight: 390.54
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 109.84
- LogP: 3.17
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of phospholipid fatty acyl chain hydrolysis activity of Cryptococcus neoformans var. grubii H99 PLB assessed as formation of radiolabeled free fatty acid at pH 4 by radiometric assay
- Assay organism: Cryptococcus neoformans var. grubii H99
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL594629
- Molecule type: Small molecule
- Molecular weight: 598.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 7.76
- LogP: 1.47
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: CCCCC(CCCC)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(CCCC)CCCC)cc2)cc1.[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL595412
- Molecule type: Small molecule
- Molecular weight: 649.92
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 7.76
- LogP: 5.8
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped CCR5-tropic HIV1 subtype A QF495.23M.ENV.A3
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4075766
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4083672
- Molecule type: Small molecule
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.36
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cn1ccnc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL369482
- Molecule type: Protein
- Molecular weight: 873.03
- Heavy atoms: 64
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 290.03
- LogP: 0.96
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

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

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC(C)(NCCCO)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL274341
- Molecule type: Small molecule
- Molecular weight: 553.67
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 136.13
- LogP: 3.25
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(CN2C(=O)c3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3OC23CCCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5633709
- Molecular weight: 522.52
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.79
- LogP: 6.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc(COc2ccc3c(c2)OC(C)(C)N(Cc2ccc(F)cc2)C3=O)c1
- Properties:
- ChEMBL ID: CHEMBL5633378
- Molecular weight: 421.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48
- LogP: 5.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum FCR3-A infected erythrocytes as [3H]hypoxanthine incorporation
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL58510
- Preferred name: CHLOROQUINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 515.87
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 183.68
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(C)c(-c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c(=O)c1Cl
- Properties:
- ChEMBL ID: CHEMBL469011
- Molecule type: Small molecule
- Molecular weight: 393.79
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 6.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.6