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: Antagonist activity at GR in mini pig PBMC assessed as reduction in dexamethasone-induced GILZ gene expression incubated for 24 hrs by RT-qPCR method
- Assay organism: Sus scrofa
- Assay cell type: PBMC
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
- Properties:
- ChEMBL ID: CHEMBL4161754
- Molecule type: Small molecule
- Molecular weight: 501.76
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 7.15
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 181; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1276308
- Preferred name: MIFEPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human HT-29 cells assessed as inhibition of cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1c(NN=C2C(=O)NNC2=O)sc2c1CCCCC2
- Properties:
- ChEMBL ID: CHEMBL4205771
- Molecule type: Small molecule
- Molecular weight: 336.38
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 137.71
- LogP: -0.45
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49400; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: NNC(=O)c1c(NN=C2C(N)=NN=C2N)sc2c1CCCCC2
- Properties:
- ChEMBL ID: CHEMBL4218500
- Molecule type: Small molecule
- Molecular weight: 334.41
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 156.27
- LogP: 0.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human PC3 cells assessed as pyknotic nuclei at 2.5 to 5 uM after 48 hrs by DAPI staining based fluorescence microscopic method
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4069366
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## 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(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4066311
- Molecule type: Small molecule
- Molecular weight: 363.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.55
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant for the displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
- Assay organism: Cavia porcellus
- Assay tissue: Lung parenchyma
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ccc2ccc(C(=O)NCC3CCCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL79537
- Molecule type: Small molecule
- Molecular weight: 545.66
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.5
- LogP: 4.74
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 86.8; units nM; pChEMBL 7.06

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(C(=O)NCC3CCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL79896
- Molecule type: Small molecule
- Molecular weight: 420.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.56
- LogP: 4.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of adipocyte differentiation in human preadipocyte derived from Simpson-Golabi-Behmel syndrome (SGBS) patient assessed as lipid accumulation at 25 uM measured for 12 days by Oil red O staining based microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: SGBS
- Target name: SGBS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)/C=C/CCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4522023
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## 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: CCCCC/C=C/C(=O)CCCCCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4451056
- Molecule type: Unknown
- Molecular weight: 268.4
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta-cell proliferation in human pancreatic islets incubated for 96 hrs by Ki67-insulin co-immunolabeling assay
- Assay organism: Homo sapiens
- Assay cell type: Pancreatic islet
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3ccnc(C)c3n(CCCC(N)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4474836
- Molecule type: Unknown
- Molecular weight: 297.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.14
- LogP: 2.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc2c3ccnc(C)c3n(CCC(C)C(N)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4575812
- Molecule type: Unknown
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.14
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Formation of erythema
- Label type: binary
- Binary semantics: activity
- Assay description: Skin phototoxicity was evaluated after UVA irradiation at a dose of 0.2 (umol cm e-2) and formation of erythema was reported; Absent
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1sc2nc3oc(=O)cc(C)c3cc2c1C
- Properties:
- ChEMBL ID: CHEMBL22277
- Molecule type: Small molecule
- Molecular weight: 245.3
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.1
- LogP: 3.33
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- 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 Formation of erythema; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2nc3scc(C)c3cc12
- Properties:
- ChEMBL ID: CHEMBL25659
- Molecule type: Small molecule
- Molecular weight: 231.28
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.1
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC4 incubated for 30 mins by fluorimetry analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NCC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5410192
- Molecular weight: 494.4
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.13
- LogP: 3.07
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## 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: O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL3935992
- Molecule type: Small molecule
- Molecular weight: 348.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.14
- LogP: 3.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1Cl)C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL419312
- Molecule type: Small molecule
- Molecular weight: 494.86
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.54
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125.89; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1cccc(Cl)c1)C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL86890
- Molecule type: Small molecule
- Molecular weight: 480.84
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at dog APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
- Assay organism: Canis lupus familiaris
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3184840
- Molecule type: Protein
- Molecular weight: 1533.83
- Heavy atoms: 108
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 20
- TPSA: 587.96
- LogP: -5.03
- Rotatable bonds: 44
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.06; units nM; pChEMBL 10.22

## Query Molecule B
- Canonical SMILES: CCOCc1nc(O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(O)c1-c1c(OC)cccc1OC
- Properties:
- ChEMBL ID: CHEMBL4873876
- Preferred name: BMS-986224
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 498.92
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 132.85
- LogP: 4.4
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 10.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TRPC4/TRPC1 expressed in HEK293 Tet cells assessed as increase in intracellular calcium level at 1 uM measured at 5 secs interval for 300 secs by Fura-2AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: TRPC4/TRPC1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2024567
- Preferred name: ENGLERIN A
- Molecule type: Small molecule
- Molecular weight: 442.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@@H]2[C@@H]1[C@H](OC(=O)/C=C/c1ccccc1)[C@]1(C3CCCCC3)C[C@@H](OC(=O)CO)[C@@]2(C)O1
- Properties:
- ChEMBL ID: CHEMBL4645214
- Molecule type: Unknown
- Molecular weight: 482.62
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C(S)=C/c1c[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL3221942
- Molecule type: Small molecule
- Molecular weight: 298.16
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 3.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1270931
- Molecule type: Small molecule
- Molecular weight: 529.64
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.76
- LogP: 3.16
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1ccc(/C=N/Nc2ccnc3ccc(OC)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL219478
- Molecule type: Small molecule
- Molecular weight: 362.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 49.75
- LogP: 4.53
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CC1(C(=O)NC2CCCCC2)CCCC(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL555134
- Molecule type: Small molecule
- Molecular weight: 499.1
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.33
- LogP: 6.08
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for the binding affinity against Neuropeptide Y receptor type 5 in rat
- Target name: Neuropeptide Y receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(NC(=O)Cc3ccc4ccccc4c3)[nH]n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL291666
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.24
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.3; units nM; pChEMBL 8.08

## Query Molecule B
- Canonical SMILES: Cc1cc(N2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)n1
- Properties:
- ChEMBL ID: CHEMBL61488
- Molecule type: Small molecule
- Molecular weight: 332.37
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 5.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3798768
- Molecule type: Small molecule
- Molecular weight: 1731
- Heavy atoms: 126
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 19
- TPSA: 583.75
- LogP: 1.15
- Rotatable bonds: 54
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.4; units nM; pChEMBL 7.98

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4102774
- Molecule type: Small molecule
- Molecular weight: 791.7
- Heavy atoms: 49
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 7
- TPSA: 283.29
- LogP: -0.95
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.34