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 MLK3 (unknown origin) by [33P]-ATP filter binding kinase assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Br)cc2[nH]c(I)c(-c3cnc(-c4ccc[nH]4)o3)c12
- Properties:
- ChEMBL ID: CHEMBL4548361
- Molecule type: Unknown
- Molecular weight: 484.09
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 5.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12
- Properties:
- ChEMBL ID: CHEMBL4446434
- Molecule type: Unknown
- Molecular weight: 358.2
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 4.59
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Herpes simplex virus 2 strain G assessed as reduction of virus induced cytopathicity by cell based assay
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2CCOC(CO)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1808685
- Molecule type: Small molecule
- Molecular weight: 317.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 156.61
- LogP: -1.04
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## 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: O=c1[nH]cnc2c1ncn2CCOC(COCc1ccccc1)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1808686
- Molecule type: Small molecule
- Molecular weight: 408.35
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 139.56
- LogP: 0.9
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
- Target name: Cysteine protease ATG4B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C(=O)c1cccn1CC(=O)NCCN1CCN(c2cccc(C)c2C)CC1
- Properties:
- ChEMBL ID: CHEMBL1393538
- Molecule type: Small molecule
- Molecular weight: 458.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.58
- LogP: 3.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## 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 IC50; relation =; value 25300; units nM; pChEMBL 4.6; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1974450
- Molecule type: Small molecule
- Molecular weight: 430.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 119.85
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kcat
- Label type: binary
- Binary semantics: activity
- Target name: Class D beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Brachyspira pilosicoli

## Reference Molecule A
- Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL1436
- Preferred name: CEFUROXIME
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 173.76
- LogP: -0.54
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.3

## 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 Kcat; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
- Properties:
- ChEMBL ID: CHEMBL617
- Preferred name: CEPHALOTHIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 396.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.01
- LogP: 0.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to kappa opioid receptor in rat brain membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL567175
- Preferred name: NALTRINDOLE
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL401093
- Preferred name: OXYMORPHINDOLE
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SGK (unknown origin) at 1 uM by kinome scan method
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Sgk1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
- Properties:
- ChEMBL ID: CHEMBL5093741
- Molecule type: Unknown
- Molecular weight: 468.44
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.42
- LogP: 3.47
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 212; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
- Properties:
- ChEMBL ID: CHEMBL5086263
- Molecule type: Unknown
- Molecular weight: 486.43
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.42
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of combretastatin A-4 resistant human HT-29 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(Cl)c(Cl)c2cc(-c3c(-c4cc(Br)c(OC)c(OC)c4)ncn3C)ccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL3823015
- Molecule type: Small molecule
- Molecular weight: 545.69
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.21
- LogP: 7.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 793; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CCn1cc(Cl)c2cc(-c3c(-c4cc(Br)c(OC)c(OC)c4)ncn3C)ccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL3823236
- Molecule type: Small molecule
- Molecular weight: 511.25
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.21
- LogP: 6.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1N1CCN(C2=CC(=O)c3cccc(O)c3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL1784156
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.85
- LogP: 2.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(C2=CC(=O)c3cccc(O)c3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL1784155
- Molecule type: Small molecule
- Molecular weight: 364.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.08
- LogP: 2.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: AMPK alpha2/beta1/gamma1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4795065
- Preferred name: Borussertib
- Molecule type: Unknown
- Molecular weight: 596.69
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.88
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## 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; relation =; value 20; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4098877
- Preferred name: MLi-2
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.16
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity against amyloid beta (1 to 42)-induced Alzheimer's disease model in human SH-SY5Y cells assessed as increase of TAC level at 50 uM by ABTS assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C2CC3OB(CNC(=O)CCCC[C@H]4CCSS4)O[C@]3(C)C1C2
- Properties:
- ChEMBL ID: CHEMBL5197910
- Molecular weight: 397.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.56
- LogP: 4.08
- Rotatable bonds: 7
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.4

## 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: O=C(O)CCCCC1CCSS1
- Properties:
- ChEMBL ID: CHEMBL33864
- Preferred name: LIPOIC ACID, ALPHA
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 206.33
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293 cells measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nn(C(C)=O)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3931888
- Molecule type: Small molecule
- Molecular weight: 507.76
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 6.6
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12700; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c(nnc(C)[n+]6[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3945549
- Molecule type: Small molecule
- Molecular weight: 521.75
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.02
- LogP: 6.17
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL97057
- Preferred name: (DIETHYLAMINO)CARBONYLPHOSPHONIC ACID
- Molecule type: Small molecule
- Molecular weight: 181.13
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 77.84
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.63

## 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: O=C(NCCc1ccccc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL24447
- Preferred name: PHENETHYLCARBAMOYLPHOSPHONIC ACID
- Molecule type: Small molecule
- Molecular weight: 229.17
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 86.63
- LogP: 1.12
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human HCT116 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c2nc(-c3ccccc3)nc(=O)c-2[n+]([O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL224765
- Molecule type: Small molecule
- Molecular weight: 304.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.72
- LogP: 1.73
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CC(C)n1c2nc(-c3ccccc3)nc(=O)c-2[n+]([O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL225005
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 74.72
- LogP: 2.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4[C@H]3C[C@H](C#N)C3)n2)cc1C
- Properties:
- ChEMBL ID: CHEMBL5854032
- Molecular weight: 432.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 110.07
- LogP: 2.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51; comment 1024798

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@@H]2CN(c3nc(Nc4ccc(CCO)nc4)ncc3F)C[C@]12NC(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5899396
- Molecular weight: 412.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.27
- LogP: 1.64
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)cc2c3c1C(=O)[C@@H]1[C@H]4OC(=O)[C@](CC2)([C@H](C)[C@H]4O)[C@H]31
- Properties:
- ChEMBL ID: CHEMBL4098799
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: 1.12
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.72

## 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 IC50; relation =; value 1129; units nM; pChEMBL 5.95

## 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: 6.91