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: Inhibition of human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL2334275
- Molecule type: Small molecule
- Molecular weight: 446.87
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: 4.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13970; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: O[C@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2334618
- Molecule type: Small molecule
- Molecular weight: 395.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: 3.55
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Presenilin-associated rhomboid-like protein, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5595990
- Molecular weight: 813.01
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 200.9
- LogP: 2.93
- Rotatable bonds: 23
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5591199
- Molecular weight: 592.78
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.47
- LogP: 3.5
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL2017974
- Preferred name: BUPARLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 410.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.63
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 165.96; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
- Properties:
- ChEMBL ID: CHEMBL4470724
- Molecule type: Unknown
- Molecular weight: 660.63
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 143.22
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against IFN-gamma/LPS-stimulated mouse RAW264.7 cells assessed as cell viability at 25 uM after 17 to 20 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL557311
- Molecule type: Small molecule
- Molecular weight: 354.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 4.02
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL559673
- Molecule type: Small molecule
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug localization in golgi vesicles of human A549 cells at 10 uM incubated for 4 hrs by Golgin-97 and DAPI staining based laser scanning confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Br.COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)cc3)nc(OCCCCCCSC(=N)N)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4761859
- Molecule type: Unknown
- Molecular weight: 599.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.34
- LogP: 6.98
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.12

## 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: Br.COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)cc3)nc(OCCCCCSC(=N)N)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4794614
- Molecule type: Unknown
- Molecular weight: 585.57
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.34
- LogP: 6.59
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Suppression of glucose-stimulated insulin secretion in mouse pancreatic islet at 200 uM incubated for 24 hrs followed by glucose stimulation for 20 mins by HTRF assay
- Assay organism: Mus musculus
- Assay cell type: Pancreatic islet
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC1(O)OC(O)(CCC(=O)O)C(C(=O)O)=C1C
- Properties:
- ChEMBL ID: CHEMBL4090146
- Molecule type: Small molecule
- Molecular weight: 274.27
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.29
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## 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: CCc1oc(CCC(=O)OC)c(C(=O)OC)c1CC
- Properties:
- ChEMBL ID: CHEMBL4081173
- Molecule type: Small molecule
- Molecular weight: 268.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 2.3
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DHODH (M30 to R360 residues) by DCIP dye based analysis
- Assay organism: Homo sapiens
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=Cc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1
- Properties:
- ChEMBL ID: CHEMBL2178104
- Molecule type: Small molecule
- Molecular weight: 307.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.35
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 365; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccccc1/C=N/Nc1nc(-c2ccccc2Cl)cs1
- Properties:
- ChEMBL ID: CHEMBL3896992
- Molecule type: Small molecule
- Molecular weight: 357.82
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.58
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma-33P]-ATP after 30 mins by scintillation counting
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1csc(-c2ccncc2)n1)Nc1cccc2c1C1CCCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL2180868
- Molecule type: Small molecule
- Molecular weight: 405.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.22
- LogP: 4.53
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## 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 IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(O)c2ccccc2n1)Nc1cccc2c1C1CCCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL2180851
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.56
- LogP: 4.27
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A172 cells incubated for 4 days
- Assay organism: Homo sapiens
- Assay cell type: A 172
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(C)(C)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
- Properties:
- ChEMBL ID: CHEMBL2178606
- Molecule type: Small molecule
- Molecular weight: 386.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 99.28
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: COC1(c2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3c2C)COC1
- Properties:
- ChEMBL ID: CHEMBL2178608
- Molecule type: Small molecule
- Molecular weight: 414.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 108.51
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 3-ketoacyl-CoA synthase 5
- Target type: SINGLE PROTEIN
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL2133153
- Preferred name: ETHOFUMESATE
- Molecule type: Small molecule
- Molecular weight: 286.35
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1
- Properties:
- ChEMBL ID: CHEMBL2252191
- Preferred name: CAFENSTROLE
- Molecule type: Small molecule
- Molecular weight: 350.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 85.16
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1127.82; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Activity remaining
- Label type: binary
- Binary semantics: activity
- Assay description: % Activity remaining of ERK1 in the Dundee kinase panel at 1 µM
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4795354
- Molecule type: Unknown
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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 remaining; relation =; value 103.38; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5465169
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 3 days by sulforhodamine-B colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ncnc2c1ncn2CC1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL1823488
- Molecule type: Small molecule
- Molecular weight: 302.72
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 2.32
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18750; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: Clc1nc(Cl)c2ncn(CC3CSc4ccccc4O3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1823486
- Molecule type: Small molecule
- Molecular weight: 353.23
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.83
- LogP: 3.69
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease by FRET-based assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C[C@H](c1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
- Properties:
- ChEMBL ID: CHEMBL583710
- Molecule type: Small molecule
- Molecular weight: 805.99
- Heavy atoms: 61
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 148.86
- LogP: 7.4
- Rotatable bonds: 17
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: NCCNC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
- Properties:
- ChEMBL ID: CHEMBL583925
- Molecule type: Small molecule
- Molecular weight: 892.09
- Heavy atoms: 67
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 203.98
- LogP: 5.65
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MYO3B kinase domain
- Target name: Myosin-IIIb
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL513909
- Preferred name: BI-2536
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 521.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## 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 Kd; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.35