jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCSC(=N)Nc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL502814
- Molecule type: Small molecule
- Molecular weight: 210.3
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.11
- LogP: 2.79
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CC(C)SC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL540536
- Molecule type: Small molecule
- Molecular weight: 298.76
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 35.88
- LogP: 4.62
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as reduction in cellular ATP level after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)N1c1nc2ccc(OC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL261567
- Preferred name: PHATHALIMIDE
- Molecule type: Small molecule
- Molecular weight: 364.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.5
- LogP: 4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: C[C@@]12C(=O)N(c3nc4ccc(OC(F)(F)F)cc4s3)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL261103
- Preferred name: CANTHARIDIMIDE
- Molecule type: Small molecule
- Molecular weight: 412.39
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.73
- LogP: 3.64
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human IDO1 using L-Trp as substrate incubated for 1 hr
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
- Properties:
- ChEMBL ID: CHEMBL5412818
- Molecular weight: 591.42
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 170.68
- LogP: 4
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccccc1)Nc1nnc(CCCNc2nonc2/C(=N\O)Nc2ccc(F)c(Br)c2)s1
- Properties:
- ChEMBL ID: CHEMBL5417869
- Molecular weight: 575.42
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 150.45
- LogP: 4.3
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for Dopamine receptor D1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1cc2c(c3c[nH]nc13)[C@@H](c1ccccc1)CNCC2
- Properties:
- ChEMBL ID: CHEMBL366569
- Molecule type: Small molecule
- Molecular weight: 297.79
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.71
- LogP: 3.49
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 183; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: CN1CCc2cc3[nH]nnc3cc2[C@H]2c3ccccc3CC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL179215
- Molecule type: Small molecule
- Molecular weight: 304.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.81
- LogP: 2.89
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hep3B cells assessed as reduction in cell viability incubated for 24 hrs under normaxic condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: Hep 3B2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(/C=C2\C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@@]6(C)CCCC(C)(C)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)\C2=N\NC(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL4782813
- Molecule type: Unknown
- Molecular weight: 616.94
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.72
- LogP: 8.22
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11300; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(F)cc5)/C(=N\NC(N)=S)C(C)(C)[C@@H]4CC[C@]23C)O1
- Properties:
- ChEMBL ID: CHEMBL4779998
- Molecule type: Unknown
- Molecular weight: 637.95
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.87
- LogP: 8.4
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive erythrocytic stage of Plasmodium falciparum NF54 infected in human red blood cells assessed as growth inhibition after 48 hrs by [3H]-hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2nc3n(C)c4ccccc4c(NCCCN(C)C)c-3c2c1
- Properties:
- ChEMBL ID: CHEMBL2391252
- Molecule type: Small molecule
- Molecular weight: 390.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.39
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33.3; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2nc3n(C)c4ccc(Cl)cc4c(NCCCN)c-3c2c1
- Properties:
- ChEMBL ID: CHEMBL2391248
- Molecule type: Small molecule
- Molecular weight: 396.88
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 82.17
- LogP: 4.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell proliferation incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)n2cc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)c3ccccc32)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5440352
- Molecular weight: 515.52
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 98.36
- LogP: 5.15
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.29

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59860; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PARP1 in BRCA2 deficient human Capan1 cells assessed as increase in PARP1-DNA trapping at 0.1 uM after 4 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3137320
- Preferred name: TALAZOPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 380.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.49
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.56

## 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: N#Cc1cccnc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
- Properties:
- ChEMBL ID: CHEMBL4174093
- Molecule type: Small molecule
- Molecular weight: 486.48
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.98
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDGF-stimulated Platelet-derived growth factor receptor autophosphorylation in rat aorta vascular smooth muscle cells.
- Assay organism: Rattus norvegicus
- Target name: Platelet-derived growth factor receptor (PDGFr)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: c1ccc(-n2cnc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL310080
- Molecule type: Small molecule
- Molecular weight: 194.24
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)ncn2-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL76202
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 20s immunoproteasome beta-5i subunit (unknown origin)
- Assay organism: Homo sapiens
- Target name: Proteasome subunit beta type-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL484156
- Molecule type: Small molecule
- Molecular weight: 482.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 161.39
- LogP: -0.25
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4522536
- Molecule type: Unknown
- Molecular weight: 752.01
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 158.47
- LogP: 3.7
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccoc2cccc(OCc3ccc(Br)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL2062881
- Molecule type: Small molecule
- Molecular weight: 331.17
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## 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 52900; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: O=Cc1coc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL86905
- Molecule type: Small molecule
- Molecular weight: 174.15
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 1.61
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against anti-CD40-induced CB17-SCID mouse ulcerative model assessed as decrease in colon length at 30 mg/kg, po BID for 6 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC
- Properties:
- ChEMBL ID: CHEMBL5191508
- Molecular weight: 578.64
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 164.83
- LogP: 3.02
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.23

## 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: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
- Properties:
- ChEMBL ID: CHEMBL4435170
- Preferred name: DEUCRAVACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 425.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.95
- LogP: 1.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(I)cc2)c2ccc(I)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2296125
- Molecule type: Small molecule
- Molecular weight: 726.4
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 7.84
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24630; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: Cc1ccc(CN(C(=O)/C=C/C(=O)N(Cc2ccc(C)cc2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2296120
- Molecule type: Small molecule
- Molecular weight: 543.49
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 7.93
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in lysosomes of human Fa2N-4 cells assessed as cellular partitioning at 1 uM after 5 mins by LC-MS analysis in presence of ammonium chloride, nigericin and monensin
- Assay organism: Homo sapiens
- Assay cell type: Fa2N-4
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1c2ccccc2CCc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL11
- Preferred name: IMIPRAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 280.42
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## 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: CC(C)NCC(O)COc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL27
- Preferred name: PROPRANOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human T47D cells incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL4436746
- Molecule type: Unknown
- Molecular weight: 631.96
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.07
- LogP: 8.94
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.8