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 [3H]5-HT reuptake in HEK293 cells expressing human serotonin transporter
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CN2CCC(NCCOC(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL63703
- Molecule type: Small molecule
- Molecular weight: 400.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1860; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: Fc1ccc(CCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL417035
- Molecule type: Small molecule
- Molecular weight: 446.61
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 5.48
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Active Human ERK2 (hERK2) Activity Assay: Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was determined from a 10 point (1:3 serial dilution, 3 μM starting compound concentration) titration curve using the following outlined procedure. To each well of a black Corning 384-well plate (Corning Catalog #3575), 7.5 nL of compound (3333 fold dilution in final assay volume of 25 μL) was dispensed, followed by the addition of 15 μL of kinase buffer (tween containing kinase buffer, Molecular Devices) containing 0.04 ng/mL (0.83 nM) of phosphorylated active hERK2 enzyme. Following a 15 minute compound & enzyme incubation, each reaction was initiated by the addition of 10 μL kinase buffer containing 2.45 μM ERK2 IMAP substrate peptides (2.25 μM-unlabeled peptide and 200 nM-labeled peptide, and 75 μM ATP. The final reaction in each well of 25 μL consists of 0.5 nM hERK2, 900 nM unlabeled peptide, 80 nM labeled-peptide, and 30 μM ATP. Phosphorylation reactions were allowed to proceed for 60 minutes and were immediately quenched by the addition of 60 μL IMAP detection beads (1:1000 dilutions) in IMAP binding buffer (Molecular Devices) with 24 mM NaCl. Plates were read on EnVision reader after 60 minutes binding equilibration using Fluorescence Polarization protocol (Perkin Elmer).
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H](c1ccc(F)cc1)N1Cc2cc3c(-c4ccnc(C)c4)n[nH]c3cc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL5901835
- Molecular weight: 431.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.14
- LogP: 4.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15; comment 515306

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2n[nH]c3cc4c(cc23)CN([C@H](C)c2ccccc2)C(=O)N4)cn1
- Properties:
- ChEMBL ID: CHEMBL5842464
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.03
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Coxsackievirus B6
- Target type: ORGANISM
- Target organism: Coxsackievirus B6

## Reference Molecule A
- Canonical SMILES: CCC(CC)NC(=O)c1cccc2[nH]c(-c3ccc(OC)c(OC)c3OC)nc12
- Properties:
- ChEMBL ID: CHEMBL1766671
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.47
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18700; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: COc1cc(/N=C/c2ccc([N+](=O)[O-])o2)ccc1-c1cnco1
- Properties:
- ChEMBL ID: CHEMBL2435816
- Molecule type: Small molecule
- Molecular weight: 313.27
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 103.9
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Assay description: norepinephrine transporter (h) Eurofins-Cerep binding assay
- Assay organism: Homo sapiens
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1774204
- Molecule type: Small molecule
- Molecular weight: 529.65
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 4
- TPSA: 175.22
- LogP: 2.05
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.1

## 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 % Ctrl; relation =; value 91; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)N[C@H]2CC[C@@H](N3CCC4CN(C)CC4C3)CC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5315526
- Molecular weight: 520.74
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.19
- LogP: 2.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human Mahlavu cells assessed as increase in accumulation of cells at G0/G1 phase at 5 uM measured after 48 hrs by propidium iodide staining based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: Mahlavu
- Target name: Mahlavu
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(CN2CCN(Cc3cc(-c4ccc(OCc5ccccc5)cc4)on3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4861159
- Molecule type: Unknown
- Molecular weight: 507.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 41.74
- LogP: 6.26
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## 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: N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1
- Properties:
- ChEMBL ID: CHEMBL4867559
- Molecule type: Unknown
- Molecular weight: 550.56
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.53
- LogP: 6.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H929 cells after 72 hrs by CellTiter 96 aqueous non-radioactive cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H929
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)NO
- Properties:
- ChEMBL ID: CHEMBL3287255
- Preferred name: BISTHIANOSTAT
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 366.47
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.21
- LogP: 2.55
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1810; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: O=C(NCCCCC(=O)C(F)(F)F)c1nc(-c2nccs2)sc1C1CC1
- Properties:
- ChEMBL ID: CHEMBL3770287
- Molecule type: Small molecule
- Molecular weight: 403.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as cell growth inhibition after 48 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: COc1ccc(-c2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4858065
- Molecule type: Unknown
- Molecular weight: 408.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.23
- LogP: 3.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6050; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDO1 in human whole blood
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@]2(CC1)COc1cc(C(F)(F)F)ccc12
- Properties:
- ChEMBL ID: CHEMBL4763375
- Molecule type: Unknown
- Molecular weight: 437.89
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 6.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4746699
- Molecule type: Unknown
- Molecular weight: 411.86
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 4.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sphingosine 1-phosphate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(C(=O)N[C@@H](c2ccc(F)c(Cl)c2)c2ccc(Cl)cn2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5876366
- Molecular weight: 434.69
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.78
- LogP: 5.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## 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 24300; units nM; pChEMBL 4.61; comment 797364
- type IC50; relation =; value 24300; units nM; pChEMBL 4.61; comment 1050581

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL334144
- Molecule type: Small molecule
- Molecular weight: 349.5
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 83.55
- LogP: 5.36
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as chromatin condensation at IC50 after 48 hrs by Hoechst 33342 staining-based fluorescence microscopic method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2ccccc2c1C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3981138
- Molecule type: Small molecule
- Molecular weight: 438.44
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.3
- LogP: 5.41
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## 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=C1C(O)=C(C(c2ccc([N+](=O)[O-])cc2)c2c(-c3ccccc3)[nH]c3ccccc23)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3977455
- Molecule type: Small molecule
- Molecular weight: 500.51
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.3
- LogP: 6.77
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1975 cells assessed as inhibition of cell proliferation measured after 48 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cc3cccc(NC(=O)COc5cc(C)ccc5C)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5400569
- Molecular weight: 709.75
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 137.08
- LogP: 5.84
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12360; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: COc1ccc(OCC(=O)Nc2cccc(CC(=O)O[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5395459
- Molecular weight: 711.72
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 146.31
- LogP: 5.23
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of mitochondrial dysfunction in human MCF7 cells at 2 uM measured after 20 mins under dark condition by Mitotracker orange CMTM-ROS/Nuclear green staining based confocal microscopic method
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cn1c(C(N)=O)cc2c1-c1nc(N)ncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3909715
- Molecule type: Small molecule
- Molecular weight: 257.3
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.82
- LogP: 0.65
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.78

## 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: CCOC(=O)c1cc2c(n1C)-c1nc(NC3CCCCC3)ncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3916489
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Large ribosomal subunit protein eL27
- 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 = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 47.95; units nM; pChEMBL 7.32

## 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: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK2 (unknown origin) by Kinase Glo luminescence assay
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
- Properties:
- ChEMBL ID: CHEMBL3356433
- Preferred name: LX-7101
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 451.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.47
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3613600
- Molecule type: Small molecule
- Molecular weight: 450.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.45
- LogP: 2.84
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.05