jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL2103870
- Preferred name: LUMACAFTOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 452.41
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.75
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 72800; units nM; pChEMBL 4.14
- type Kd; relation =; value 47800; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HeLa cells at 0.1 to 10 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1cnc2nc3ccc4ccc(C5=NCCN5)cc4n3c2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1806793
- Molecule type: Small molecule
- Molecular weight: 402.68
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.58
- LogP: 3.57
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## 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: Cl.c1cnc2nc3ccc4ccc(C5=NCCN5)cc4n3c2c1
- Properties:
- ChEMBL ID: CHEMBL1806792
- Molecule type: Small molecule
- Molecular weight: 323.79
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.58
- LogP: 2.81
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Glutamate NMDA receptor; GRIN1/GRIN2A
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNCCCCCCCCNCCCCCCNCCCCCCCCNCc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL2398521
- Molecule type: Small molecule
- Molecular weight: 610.97
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 66.58
- LogP: 8
- Rotatable bonds: 31
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 256.7; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: COc1ccccc1CNCCCCCNCCCCCCCCCCNCCCCCNCc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL2009741
- Molecule type: Small molecule
- Molecular weight: 582.92
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 66.58
- LogP: 7.22
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mouse PREP in N2A cells co-transfected with luciferase assessed as reduction in alpha-synuclein dimerization at 10 uM measured after 4 hrs by protein fragment complementation assay relative to control
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: Prolyl endopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4483620
- Molecule type: Unknown
- Molecular weight: 332.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.71
- LogP: 1.59
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## 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: C[C@@H](C(=O)N1CCC[C@H]1C#N)N(C)C(=O)CCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4470147
- Molecule type: Unknown
- Molecular weight: 327.43
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 64.41
- LogP: 2.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSP90 in human MCF7 cells assessed as disruption of interaction with p23 at 5 times IC50 after 24 hrs by co-immunoprecipitation assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL278315
- Preferred name: GELDANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 560.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.48
- LogP: 2.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## 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: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL301982
- Preferred name: CELASTROL
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.7
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Methyltransferase Activity Assay: Recombinant PRC2 (EZH2-Y641F) was purchased from Active motif, S-adenosyl-methionine (SAM) and Poly-L-lysine (PLL) were purchased from Sigma-Aldrich, and H3(1-50)K27me1 peptide was purchased from Cisbio. LANCEUltrasystem (Perkinelmer) was used for detection system. In the enzyme activity test, compounds to be tested were diluted by 8 gradient points in a ratio of 1:3, and added into each well in a reaction plate, and 100 ng recombinase was added, followed by a buffer [20 mM Tris pH8.5, 2 mM MgCl2, 0.01% Tween-20, 1 mM TCEP] containing 2.5 uM SAM/250 nM H3 (1-50)K27me1 premixtures. Enzymatic reaction thus began at room temperature. After reacted for 3 hours, a detection solution premixed with PLL, detection antibody and Ulight was added, and reacted for 1 hour at room temperature. The fluorescence value was then read on a Tecan infinite pro. IC50 was calculated by fitting in a four-factor model in the XLfit software.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)OC)cc2c(cnn2C)c1N(CC)C1CCC(N2CC(OC)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL5760918
- Molecular weight: 428.58
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.83
- LogP: 3.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15; comment 1088240

## Query Molecule B
- Canonical SMILES: CCc1c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)cc2c(cnn2C)c1N(CC)C1CCC(N(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL5916269
- Molecular weight: 522.69
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.49
- LogP: 3.77
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as growth inhibition incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cccc(OS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3633167
- Molecule type: Small molecule
- Molecular weight: 396.9
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 3.77
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3633373
- Molecule type: Small molecule
- Molecular weight: 372.81
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 2.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antischistosomal activity against schistosomula larval stage of Schistosoma mansoni assessed as effect on motility at 10 uM after 24 hrs
- Assay organism: Schistosoma mansoni
- Target name: Schistosoma mansoni
- Target type: ORGANISM
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC(=O)[C@@H]2[C@H](CC[C@H](O)[C@]2(O)COC(=O)c2ccc(O)cc2)[C@@]12C[C@@H](c1ccoc1)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4217883
- Molecule type: Small molecule
- Molecular weight: 484.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 143.5
- LogP: 2.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## 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: CC(=O)OC[C@@]12[C@@H]3CC[C@H](O)[C@]1(O)CO[C@]2(O)C[C@@H](C)[C@]31C[C@@H](c2ccoc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4208137
- Molecule type: Small molecule
- Molecular weight: 436.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 135.66
- LogP: 1.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability after 48 hrs by XTT 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: 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 426; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CO[C@H]1[C@H](O)[C@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4161504
- Molecule type: Small molecule
- Molecular weight: 550.69
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.91
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL233563
- Molecule type: Small molecule
- Molecular weight: 388.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.04
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1422
- Preferred name: SITAGLIPTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.32
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.04
- LogP: 2.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL430239
- Preferred name: MELATONAN
- Molecule type: Protein
- Molecular weight: 1024.2
- Heavy atoms: 74
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 11
- TPSA: 382.26
- LogP: -1.04
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1775066
- Molecule type: Protein
- Molecular weight: 992.16
- Heavy atoms: 72
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 10
- TPSA: 386.38
- LogP: -1.59
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c nude mouse xenografted with human HCT-116 cells assessed as tolerability at 200 mg/kg, po administered twice daily measured after 28 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL3639788
- Preferred name: TELAGLENASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 571.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 131.88
- LogP: 4.55
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## 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: O=C1Cc2cccc(c2)OCC/C=C/CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
- Properties:
- ChEMBL ID: CHEMBL4849357
- Molecule type: Unknown
- Molecular weight: 598.73
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 128.22
- LogP: 5.36
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Assay description: Time dependent inhibition of CYP2C9 in human liver microsomes assessed as enzyme remaining activity at 10 to 100 uM using N-ethyl-1,8-naphthalimide as substrate preincubated for 30 mins in presence of NADPH generating system followed by substrate addition incubated for 10 mins by microplate reader analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL399680
- Preferred name: BUFALIN
- Molecule type: Small molecule
- Molecular weight: 386.53
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 4.24
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.76

## 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 TDI; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL2068968
- Molecule type: Small molecule
- Molecular weight: 384.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.51
- LogP: 4.45
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein arginine N-methyltransferase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL5723346
- Molecular weight: 403.01
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.41
- LogP: 3.2
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3220553
- Molecule type: Protein
- Molecular weight: 1809.17
- Heavy atoms: 128
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 24
- TPSA: 893.07
- LogP: -10.15
- Rotatable bonds: 63
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.7