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: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
- Properties:
- ChEMBL ID: CHEMBL1643649
- Molecule type: Small molecule
- Molecular weight: 379.91
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.03
- LogP: 6.57
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66.5; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccccc2)S3)on1
- Properties:
- ChEMBL ID: CHEMBL1643652
- Molecule type: Small molecule
- Molecular weight: 285.41
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.03
- LogP: 4.52
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4633958
- Molecule type: Unknown
- Molecular weight: 309.28
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.7
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52600; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1ccc(NC(=O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4636357
- Molecule type: Unknown
- Molecular weight: 368.35
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 127.17
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adenosine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL49935
- Preferred name: ARISTEROMYCIN
- Molecule type: Small molecule
- Molecular weight: 265.27
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -1.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL504567
- Preferred name: ZEBULARINE
- Molecule type: Small molecule
- Molecular weight: 228.2
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.81
- LogP: -2.15
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NMT1 Q496L mutant expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Glycylpeptide N-tetradecanoyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN3CCC[C@@H]3C2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4532268
- Molecule type: Unknown
- Molecular weight: 514.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.68
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3357688
- Molecule type: Small molecule
- Molecular weight: 509.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.36
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in mouse assessed as spontaneous locomotor activity 5 to 20 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL1949963
- Molecule type: Small molecule
- Molecular weight: 495.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.54
- LogP: 4.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## 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: Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccc(Cl)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1949964
- Molecule type: Small molecule
- Molecular weight: 529.92
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.54
- LogP: 4.84
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant GST-tagged mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of [gamma-33P] by scintillation counting method
- Assay organism: Mus musculus
- Target name: Dual specificity protein kinase CLK1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL4284209
- Molecule type: Small molecule
- Molecular weight: 456.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 106.05
- LogP: 4.6
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## 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: CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL14762
- Preferred name: SELICICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]RX821002 from human Alpha-2C adrenergic receptor expressed in CHO cells after 30 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(C2(c3ccccc3)COC(C3=NCCN3)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL1956905
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.85
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.95

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7413.1; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)OCC(C1=NCCN1)O2
- Properties:
- ChEMBL ID: CHEMBL10316
- Preferred name: IDAZOXAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 204.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.85
- LogP: 0.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH/3T3 cells transfected with PO4 mutant harboring four Ser to Arg mutation selected at 2400 ug/ml vincristine after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL504574
- Molecule type: Small molecule
- Molecular weight: 326.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.75
- LogP: 2.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2230; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
- 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 = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 12779.84; units nM; pChEMBL 4.89

## 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: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of HUVEC cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)\C(=C(C)/C=C/C=C(C)\C=C\C=C(C)C)C(=O)C[C@H]3[C@@]2(C)CC[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL430365
- Molecule type: Small molecule
- Molecular weight: 522.73
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 7.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)\C(=C(C)/C=C/C=C(C)/C=C/C=C(C)C)C(=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL238370
- Molecule type: Small molecule
- Molecular weight: 480.69
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 6.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Mammalian orthoreovirus 1 infected Syrian hamster BHK-21 cells assessed as protection against virus-induced cytopathogenicity treated 1 hr after viral infection measured after 3-4 days by MTT method
- Assay organism: Mammalian orthoreovirus 1
- Assay cell type: BHK-21
- Target name: Mammalian orthoreovirus 1
- Target type: ORGANISM
- Target organism: Mammalian orthoreovirus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc3nnc4c5ccccc5[nH]c4n23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2296702
- Molecule type: Small molecule
- Molecular weight: 346.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.22
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CSc1ccc(-c2nnc3nnc4c5ccccc5[nH]c4n23)cc1
- Properties:
- ChEMBL ID: CHEMBL2296704
- Molecule type: Small molecule
- Molecular weight: 332.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.76
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: Solute carrier family 22 member 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3542370
- Molecule type: Small molecule
- Molecular weight: 462.36
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 207.35
- LogP: -0.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.27

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL487805
- Preferred name: SCUTELLARIN
- Molecule type: Small molecule
- Molecular weight: 462.36
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 207.35
- LogP: -0.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
- Assay cell type: LLC-PK1
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
- Properties:
- ChEMBL ID: CHEMBL45816
- Preferred name: MIBEFRADIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 495.64
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.45
- LogP: 5.27
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL91
- Preferred name: MICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.14
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
- Target name: Aldo-keto reductase family 1 member C2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2ccc(C(C)=O)cc2C(=O)O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL2041006
- Molecule type: Small molecule
- Molecular weight: 330.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.77
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3930; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)O)c(Nc2ccc(C(C)(C)C)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2040884
- Molecule type: Small molecule
- Molecular weight: 299.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3408519
- Molecule type: Small molecule
- Molecular weight: 698.87
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 206.97
- LogP: 1.75
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3780776
- Molecule type: Small molecule
- Molecular weight: 1108.24
- Heavy atoms: 79
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 265.33
- LogP: 4.85
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 9