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: Antitumor activity against Homo sapiens (human) LN229 cells assessed as inhibition of cell viability after 72 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LN-229
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(NCc3ccccc3)cc(-c3ccccc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2297275
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.38
- LogP: 5.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7150; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(Nc3ccccc3)cc(-c3ccccc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2297274
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.38
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of hyperglycemia in streptozotocin-induced diabetic Sprague-Dawley rat assessed as increase in blood glucose level at 63.01 umol/kg, po after 24 hrs relative to control
- Assay organism: Rattus norvegicus
- Assay tissue: Blood
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CC)/[N+]([O-])=N\OCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL2177286
- Molecule type: Small molecule
- Molecular weight: 462.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.3
- LogP: 3.83
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.13

## 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: CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)OCCO[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL2177285
- Molecule type: Small molecule
- Molecular weight: 406.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.77
- LogP: 2.93
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Protein kinase C alpha
- Assay organism: Homo sapiens
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL52654
- Molecule type: Small molecule
- Molecular weight: 424.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 3.96
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CCN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL54382
- Molecule type: Small molecule
- Molecular weight: 452.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.27
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of outer membrane permeabilization in Pseudomonas aeruginosa PAO1 at 32 ug/ml after 30 mins by CFDASE staining based fluorescence assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4092582
- Molecule type: Small molecule
- Molecular weight: 766.26
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 146.95
- LogP: 9.62
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.06

## 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.Cl.Cl.Cl.Cl.Cl.Cl.NCCCC[C@H](N)C(=O)N(CCCCCCCCCCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N)Cc1c2ccccc2c(Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4064880
- Molecule type: Small molecule
- Molecular weight: 1258.95
- Heavy atoms: 77
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 17
- TPSA: 329.52
- LogP: 5.03
- Rotatable bonds: 27
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum D10 assessed as inhibition of parasite growth
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL317364
- Molecule type: Small molecule
- Molecular weight: 277.8
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNc1ccnc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL99170
- Molecule type: Small molecule
- Molecular weight: 243.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of angiogenesis in HUVEC cells assessed as reduction in capillary tube formation at 10 uM after 48 hrs by capillary tube formation assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## 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: O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccco3)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL5174358
- Molecular weight: 491.5
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.21
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4450061
- Molecule type: Unknown
- Molecular weight: 549.63
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 130.18
- LogP: 3.62
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 123.2; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4449898
- Molecule type: Unknown
- Molecular weight: 583.57
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 151.57
- LogP: 4.33
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-9
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL34353
- Molecule type: Small molecule
- Molecular weight: 437.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 4.2
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1)c1cc[n+]([O-])cc1
- Properties:
- ChEMBL ID: CHEMBL288099
- Molecule type: Small molecule
- Molecular weight: 468.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127.48
- LogP: 2.47
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)Cc1[nH]c2ccc(Cl)cc2c1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4781198
- Molecule type: Unknown
- Molecular weight: 298.77
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 58.88
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL420311
- Molecule type: Small molecule
- Molecular weight: 248.71
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 58.88
- LogP: 2.73
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to N-terminal His6-tagged human EGFR T790M/L858R/E865A/E866A/K867A mutant expressed in Sf9 cells at pH 7.4 assessed as covalent adduct formation incubated for 1 hrs by TOF-MS analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc2ccccn2n1
- Properties:
- ChEMBL ID: CHEMBL5418470
- Molecular weight: 187.2
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.4
- LogP: 1.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## 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: C=CC(=O)Nc1cccc(C(C)=O)c1
- Properties:
- ChEMBL ID: CHEMBL5430551
- Molecular weight: 189.21
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 2.01
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 786-0 cells assessed as cell growth inhibition incubated for 48 hrs by sulforhodamine B reagent assay
- Assay organism: Homo sapiens
- Assay cell type: 786-0
- Target name: 786-0
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4ccc(OCCCN5C(=O)c6cccc7cccc(c67)C5=O)cc4)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5274027
- Molecular weight: 545.64
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.77
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCCOc1ccc(-c2nc3ccc(N4CCOCC4)cc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5280123
- Molecular weight: 546.63
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.76
- LogP: 5.67
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells after 48 hrs 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: COc1ccc(OC[C@@]23CC[C@@H](O2)C(C)(C)[C@@H]3/C=C/C(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1083021
- Molecule type: Small molecule
- Molecular weight: 330.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.74

## 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 GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1ccc2ccc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1082630
- Molecule type: Small molecule
- Molecular weight: 382.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human KALS-1 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: KALS-1
- Target name: KALS-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL202721
- Molecule type: Small molecule
- Molecular weight: 513.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 97.84
- LogP: 4.74
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## 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 11187.64; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL392695
- Preferred name: S-TRITYL-L-CYSTEINE
- Molecule type: Small molecule
- Molecular weight: 363.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 4.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SUP-B15 cells after 72 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: SUP-B15
- Target name: SUP-B15
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4435634
- Molecule type: Unknown
- Molecular weight: 372.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MIB binding to CAMK2gamma in human NCI-H1703 cells at 0.01 to 6 uM incubated for 1 hr by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1703
- Target name: Calcium/calmodulin-dependent protein kinase type II subunit gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL189963
- Preferred name: PALBOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.04
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## 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: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3301610
- Preferred name: ABEMACICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1