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: Antiviral activity against HIV1 Ba-L infected in PBMCs assessed as reverse transcriptase activity after 7 days by MTS assay
- 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: C[C@@H](CN[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1075815
- Molecule type: Small molecule
- Molecular weight: 891.17
- Heavy atoms: 65
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 242.44
- LogP: 3.33
- Rotatable bonds: 30
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1075828
- Molecule type: Small molecule
- Molecular weight: 684.88
- Heavy atoms: 50
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 198.15
- LogP: 2.45
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in iv dosed Sprague-Dawley rat brain hypothalamus assessed as high radioactivity in hypothalamus and measured upto 60 mins by PET imaging analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Hypothalamus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C(=O)/C=C/c1ccc(Cl)cc1)c1cccc(OCCC[18F])c1
- Properties:
- ChEMBL ID: CHEMBL5195438
- Molecular weight: 346.82
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 4.75
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CN(C(=O)/C=C/c1ccc(Cl)cc1)c1cccc(O[11CH3])c1
- Properties:
- ChEMBL ID: CHEMBL5205542
- Molecular weight: 300.77
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells after 5 days 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: COc1ccc(CCCc2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL610057
- Molecule type: Small molecule
- Molecular weight: 316.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 3.9
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL595808
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 3.63
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of West Nile virus NS2B-NS3 protease
- Assay organism: West Nile virus
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: West Nile virus

## Reference Molecule A
- Canonical SMILES: CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL3344319
- Molecule type: Small molecule
- Molecular weight: 506.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.39
- LogP: 6.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
- Properties:
- ChEMBL ID: CHEMBL206106
- Preferred name: PALMITINE
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.29
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FGFR4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4065323
- Molecule type: Small molecule
- Molecular weight: 634.74
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 115.4
- LogP: 5.26
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3907479
- Preferred name: FGFR INHIBITOR DEBIO 1347
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 356.39
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.38
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP8 after 15 mins by continuous fluorescent assay
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N(C)C2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL395696
- Molecule type: Small molecule
- Molecular weight: 456
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.87
- LogP: 3.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C[C@@H](C1CCC(N(C)C(=O)C2CC2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.Cl
- Properties:
- ChEMBL ID: CHEMBL392825
- Molecule type: Small molecule
- Molecular weight: 389.94
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.64
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIV1 reverse transcriptase at 200 ug/mL
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/NC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL228959
- Molecule type: Small molecule
- Molecular weight: 191.23
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 1.8
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.79

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N/C=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL230477
- Molecule type: Small molecule
- Molecular weight: 179.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 1.93
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards PCP receptor in rat brain membrane using radiolabeled ligand [3H]TCP (1-[1-(2-thienyl)cyclohexyl]piperidine) was determined
- Assay tissue: Brain
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL542400
- Molecule type: Small molecule
- Molecular weight: 401.91
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OCC1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL539007
- Molecule type: Small molecule
- Molecular weight: 403.93
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC1 using Ac-RHKK(Ac)-ACC as substrate by fluorometric analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCn1c2ccccc2c2ccccc21)NO
- Properties:
- ChEMBL ID: CHEMBL1290142
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.26
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3074; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL511749
- Molecule type: Small molecule
- Molecular weight: 446.5
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 142.79
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against rat C6 cells assessed as cell number after 72 hrs by crystal violet assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)c3c(O)c(O)ccc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL187044
- Preferred name: GENTIAKOCHIANIN
- Molecule type: Small molecule
- Molecular weight: 274.23
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.07
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.46

## 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(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL467590
- Preferred name: GETIACAULEIN
- Molecule type: Small molecule
- Molecular weight: 288.25
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 2.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.7

## 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: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(O)c1)c1cc2cc(O)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL3335350
- Molecule type: Small molecule
- Molecular weight: 270.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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 IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(O)cc1)c1cc2cc(O)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL3335354
- Molecule type: Small molecule
- Molecular weight: 270.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: N[C@@H](CS)C(=O)NC(=O)[C@@H](N)CS
- Properties:
- ChEMBL ID: CHEMBL5436792
- Molecular weight: 223.32
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 98.21
- LogP: -1.86
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1cc(SCC(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4879207
- Molecule type: Unknown
- Molecular weight: 378.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.03
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PDIA2 (unknown origin) at 40 uM using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
- Assay organism: Homo sapiens
- Target name: Protein disulfide-isomerase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1c(C(Nc2ccccn2)c2ccc(Cl)cc2)ccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL590899
- Molecule type: Small molecule
- Molecular weight: 361.83
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 5.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## 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: COc1ccc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1565145
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 69.62
- LogP: 2.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in Swiss-Webster mouse at 10 ug, icv by tail flick test in presence of naltrindole
- Assay organism: Mus musculus
- Assay tissue: Tail
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL442577
- Molecule type: Small molecule
- Molecular weight: 555.64
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 161.64
- LogP: 3.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2n1C
- Properties:
- ChEMBL ID: CHEMBL450263
- Molecule type: Small molecule
- Molecular weight: 569.66
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 150.78
- LogP: 3.05
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FLT3 in human MV4-11 cells assessed as STAT5 phosphorylation at Y694 at 20 to 100 nM incubated for 1 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL4871182
- Molecule type: Unknown
- Molecular weight: 387.37
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.48
- LogP: 3.89
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## 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: Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
- Properties:
- ChEMBL ID: CHEMBL4856135
- Molecule type: Unknown
- Molecular weight: 371.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.25
- LogP: 4.71
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(C(=O)N/N=C/c2cc3ccccc3cc2O)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL4077136
- Molecule type: Small molecule
- Molecular weight: 418.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.92
- LogP: 5.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Cc1ccnc(Nc2nc(-c3c(C)nc4cc(C)ccn34)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL4104855
- Molecule type: Small molecule
- Molecular weight: 335.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.11
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.72