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: Recombinant Receptor Functional Assay B: RECOMBINANT RECEPTOR FUNCTIONAL ASSAY (Assay B): Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 uM isobutyl-methylxanthine. Cells were then plated in a 384-well plate (Proxiplate Plus 384; 509052761; Perkin-Elmer) at a density of 2,000 cells/well and incubated with antagonist for 30 min at 37° C. Human α-CGRP was then added to the cells at a final concentration of 1.2 nM and incubated an additional 20 min at 37° C. Following agonist stimulation, the cells were processed for cAMP determination using the two-step procedure according to the manufacturer's recommended protocol (HTRF cAMP dynamic 2 assay kit; 62AM4PEC; Cisbio).
- Assay organism: Homo sapiens
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CC(c2ccccc2)Cc2cccnc21)c1cnc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
- Properties:
- ChEMBL ID: CHEMBL4114031
- Molecule type: Small molecule
- Molecular weight: 487.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.87
- LogP: 4.06
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34; comment 356624
- type IC50; relation =; value 150; units nM; pChEMBL 6.82; comment 356626

## Query Molecule B
- Canonical SMILES: N[C@H]1c2cccnc2[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)CC[C@H]1c1cccc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL3904139
- Molecule type: Small molecule
- Molecular weight: 552.59
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.89
- LogP: 4.19
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human JAK3 (781 to end residues) using GGEEEEYFELVKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(C)C1CCN(c2ccc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL4436572
- Molecule type: Unknown
- Molecular weight: 479.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.11
- LogP: 5.81
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39; units nM; pChEMBL 7.41

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL4447631
- Molecule type: Unknown
- Molecular weight: 467.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.34
- LogP: 4.01
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Ras-related C3 botulinum toxin substrate 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
- Properties:
- ChEMBL ID: CHEMBL38380
- Preferred name: FASUDIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 291.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## 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; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3301622
- Preferred name: GILTERITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 552.72
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 121.11
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant full-length N-terminal His-GST-tagged GSK3A (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Glycogen synthase kinase-3 alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 329; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity against mouse at 2000 mg/kg, po administered as single dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(-n2ncc3c(C(F)(F)F)cccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2349259
- Molecule type: Small molecule
- Molecular weight: 498.81
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.95
- LogP: 7.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-n2ncc3c(C(F)(F)F)cccc32)cc1)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL2349267
- Molecule type: Small molecule
- Molecular weight: 464.37
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.95
- LogP: 6.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in mouse L929 cells assessed as induction of DNA damage at 10 ug/ml incubated for 1 hr by alkaline comet assay
- Assay organism: Mus musculus
- Assay cell type: L929
- Target name: L929
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2csc(=S)n2Cc2ccccc2Cl)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4470438
- Molecule type: Unknown
- Molecular weight: 407.94
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.62
- LogP: 5.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: COc1cc(-c2csc(=S)n2Cc2ccc(Cl)cc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4529720
- Molecule type: Unknown
- Molecular weight: 407.94
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.62
- LogP: 5.67
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cynodon dactylon
- Target type: ORGANISM
- Target organism: Cynodon dactylon

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](O)[C@@]2(C(=O)N1OC)/C(=C\CC)C=CC(=O)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL4435621
- Molecule type: Unknown
- Molecular weight: 279.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.07
- LogP: 0.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC/C=C1/C=CC(=O)[C@@H](O)[C@]12C(=O)N(OC)[C@@](C)(OC)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4554496
- Molecule type: Unknown
- Molecular weight: 311.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.3
- LogP: -0.06
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PNP using inosine as substrate by xanthine oxidase coupled assay
- Assay organism: Homo sapiens
- Target name: Purine nucleoside phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL218291
- Preferred name: FORODESINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.26
- Heavy atoms: 19
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 134.26
- LogP: -2.02
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.06; units nM; pChEMBL 10.25

## Query Molecule B
- Canonical SMILES: Nc1nc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL473922
- Molecule type: Small molecule
- Molecular weight: 281.27
- Heavy atoms: 20
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 160.28
- LogP: -2.44
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 10.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4471680
- Molecule type: Unknown
- Molecular weight: 546.62
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.78
- LogP: 3.01
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3450; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@H](N)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4578261
- Molecule type: Unknown
- Molecular weight: 546.62
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.78
- LogP: 3.01
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Src
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(CCCN4CCCC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL250213
- Molecule type: Small molecule
- Molecular weight: 474.01
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.17
- LogP: 6.13
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL250214
- Molecule type: Small molecule
- Molecular weight: 474.95
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.27
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Proteus mirabilis clinical isolate after 48 hrs by serial dilution technique
- Assay organism: Proteus mirabilis
- Target name: Proteus mirabilis
- Target type: ORGANISM
- Target organism: Proteus mirabilis

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CCC(=C)[C@@H]3[C@@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL468246
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.18
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL372795
- Preferred name: STREPTOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.58
- Heavy atoms: 40
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 336.43
- LogP: -8.16
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-oxidase coupled assay
- Assay organism: Plasmodium falciparum
- Target name: Purine nucleoside phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(CN3C[C@@H](CO)[C@H](O)C3)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL454743
- Molecule type: Small molecule
- Molecular weight: 264.29
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 105.24
- LogP: -0.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.57

## 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 Ki; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: O=c1[nH]cnc2c(CN3C[C@H](O)[C@@](F)(CO)C3)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL498940
- Molecule type: Small molecule
- Molecular weight: 282.27
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 105.24
- LogP: -0.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Escherichia coli up to 18 hrs by time-kill assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(=O)NCC(=O)NCC(=O)N1CC(O)CC1C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3397671
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 29
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.16
- LogP: -3.1
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.19

## 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: CCCCCCCCCCCC(=O)NCC(=O)N1CC(O)CC1C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3397667
- Molecule type: Small molecule
- Molecular weight: 498.67
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 162.06
- LogP: 1.68
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Solid Phase Integrin alphavbeta6 Binding Assay: Microplates were coated with recombinant human integrin αvβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by a four-parameter logistic regression.
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-6
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(Cl)ccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5786371
- Molecular weight: 527.07
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 112.5
- LogP: 4.26
- Rotatable bonds: 14
- 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: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82; comment 1246482

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncnc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5758608
- Molecular weight: 474.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.27
- LogP: 4.13
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.82