jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant human Frizzled-8 (Ala25 to Pro172 residues)/human IgG1 chimeric protein expressed in CHO cells assessed as dissociation rate constant by SPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Frizzled-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4557583
- Molecule type: Unknown
- Molecular weight: 3294.55
- Heavy atoms: 228
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 42
- TPSA: 1178.24
- LogP: -1.84
- Rotatable bonds: 99
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4445160
- Molecule type: Unknown
- Molecular weight: 3169.55
- Heavy atoms: 222
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 42
- TPSA: 1178.24
- LogP: -4.7
- Rotatable bonds: 97
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against U87-MG cells xenografted in orally dosed athymic nu/nu mouse
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1c(-c2c(F)cc(OCCCN3CCCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL218529
- Molecule type: Small molecule
- Molecular weight: 504.89
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.58
- LogP: 4.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

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

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

## Query Molecule B
- Canonical SMILES: CNCCCOc1cc(F)c(C2=C(NCC(F)(F)F)N3N=CNC3N=C2Cl)c(F)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL375843
- Molecule type: Small molecule
- Molecular weight: 489.28
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 73.28
- LogP: 2.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells co-cultured with human mesothelial cells after 4 hrs by firefly luciferase assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(O)c(NC(=O)COc2ccc(S(=O)(=O)/C=C/C#N)cc2C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL3410802
- Molecule type: Small molecule
- Molecular weight: 428.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.49
- LogP: 3.83
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)NCc1ccccc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL3410764
- Molecule type: Small molecule
- Molecular weight: 368.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.03
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell viability in human MM1.S cells incubated for 4 days by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: MM1.S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)Nc1ccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
- Properties:
- ChEMBL ID: CHEMBL5557963
- Molecular weight: 437.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.47
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2438; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: CC(C)c1cnn2c(NCc3ccc(NC(=O)C4(F)CC4)cc3)nc(NC3CCOCC3)nc12
- Properties:
- ChEMBL ID: CHEMBL5527848
- Molecular weight: 467.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.47
- LogP: 3.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive Binding Assay Using Eu-NDP-a-MSH: A competitive inhibition binding assay was performed employing Eu-NDP-α-MSH (PerkinElmer Life Sciences catalog No. AD0225) with determination by time-resolved fluorometry (TRF) of the lanthanide chelate. In comparison studies with [I125]-NDP-α-MSH, the same values, within experimental error ranges, were obtained for percent inhibition and Ki. Typically competition experiments to determine Ki values were conducted by incubating membrane homogenates prepared from HEK-293 cells that express recombinant hMC4-R with 9 different concentrations of test compounds of interest and 2 nM of Eu-NDP-α-MSH in a solution containing 25 mM HEPES buffer with 100 mM NaCl, 2 mM CaCl2, 2 mM MgCl2 and 0.3 mM 1,10-phenanthroline. After incubation for 90 minutes at 37° C., the reaction was stopped by filtration over AcroWell 96-well filter plates (Pall Life Sciences). The filter plates were washed 4 times with 200 uL of ice-cold phosphate-buffered saline. DELFIA Enhancement solution (PerkinElmer Life Sciences) was added to each well. The plates were incubated on a shaker for 15 minutes and read at 340 nm excitation and 615 nm emission wavelengths. Each assay was conducted in duplicate and mean values were utilized. Ki values were determined by curve-fitting with Graph-Pad Prism software using a one-site fixed-slope competition binding model.
- Assay cell type: HEK293
- Target name: Melanocortin receptor 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]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccccc3)CN2C1=O
- Properties:
- ChEMBL ID: CHEMBL3644321
- Molecule type: Protein
- Molecular weight: 1117.33
- Heavy atoms: 81
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 11
- TPSA: 406.69
- LogP: -0.96
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2; units nM; pChEMBL 8.7; comment 441159

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3646857
- Molecule type: Protein
- Molecular weight: 1030.21
- Heavy atoms: 74
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 12
- TPSA: 441.5
- LogP: -3.58
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human His-tagged tyrosinase CD expressed in HEK293 cells assessed as inhibition constant using L-DOPA as substrate by HTS assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(c1ccccc1)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3961037
- Molecule type: Small molecule
- Molecular weight: 214.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.25
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CCCCCCc1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL443605
- Preferred name: HEXYLRESORCINOL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 194.27
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human GIPR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation preincubated for 30 mins prior to glucagon challenge measured after 30 mins post glucagon challenge by liquid scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Gastric inhibitory polypeptide receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(-c3cc(-c4cc(C(F)(F)F)ccc4F)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2159353
- Molecule type: Small molecule
- Molecular weight: 605.59
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.45
- LogP: 7.35
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 933; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: CCCOc1ccc(-c2cc(-c3cc(Cl)cc(Cl)c3)nn2Cc2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2159327
- Molecule type: Small molecule
- Molecular weight: 586.9
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.45
- LogP: 7.22
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro efficacy for chloroquine-resistant Plasmodium falciparum FcB1
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC1=C(CCCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL445633
- Molecule type: Small molecule
- Molecular weight: 693.24
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.7
- LogP: 8.45
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 23.1; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CC1=C(CCCCC(=O)OCc2cc(NC(=O)CN3CCCCC3)cc(Nc3ccnc4cc(Cl)ccc34)c2)C(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL135512
- Molecule type: Small molecule
- Molecular weight: 695.22
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 137.93
- LogP: 7.76
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: EMT6
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1cccc(COc2nc(N)nc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL2171205
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.95
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## 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(=O)NCc1cccc(COc2nc(N)nc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL2171202
- Molecule type: Small molecule
- Molecular weight: 312.33
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 118.81
- LogP: 1.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells
- Assay cell type: CHO
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL334470
- Molecule type: Small molecule
- Molecular weight: 559.46
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.73
- LogP: 5.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccccc2)nc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(C(F)(F)F)cc3)[C@@H](C)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL344607
- Molecule type: Small molecule
- Molecular weight: 579.71
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.57
- LogP: 6.54
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against liver-stage GFP expressing Plasmodium berghei sporozoites infected in human HuH7 cells assessed as inhibition of parasite schizonts development after 48 hrs by FACS analysis
- Assay organism: Plasmodium berghei
- Assay tissue: Liver
- Assay cell type: Huh-7
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL506
- Preferred name: PRIMAQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@@H](C)N)C2(C)C)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL569779
- Molecule type: Small molecule
- Molecular weight: 427.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.79
- LogP: 2.58
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MKN-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccc(F)cc1CN3
- Properties:
- ChEMBL ID: CHEMBL5575651
- Molecular weight: 453.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 79.61
- LogP: 3.59
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 940; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
- Properties:
- ChEMBL ID: CHEMBL5570952
- Molecular weight: 513.67
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 113.75
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL151042
- Molecule type: Small molecule
- Molecular weight: 367.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.62
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc3c(cc2C(=O)c2cccc(F)c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL153767
- Molecule type: Small molecule
- Molecular weight: 398.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type human c-Met expressed in mouse 3T3 cells assessed as reduction in cellular c-Met phosphorylation incubated for 1 hr followed by 20 mins stimulation with HGF by ELISA
- Assay organism: Homo sapiens
- Assay cell type: 3T3
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
- Properties:
- ChEMBL ID: CHEMBL2431819
- Molecule type: Small molecule
- Molecular weight: 355.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.79
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.4; units nM; pChEMBL 7.87

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5722969
- Molecular weight: 360.36
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 87.2
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.77