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: UMP-CMP kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
- Properties:
- ChEMBL ID: CHEMBL2105728
- Preferred name: CRENOLANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.43
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3; units nM; pChEMBL 8.52; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL223360
- Preferred name: LINIFANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 375.41
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.83
- LogP: 4.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in hamster liver microsomes treated with 7-(1,3-Dimethyl-5-(4-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)-5-(methoxymethyl)-2-methylimidazol[5,1-f ][1,2,4]triazin-4-(3H)-one at 20 uM after 1 hr by UHPLC-UV-HRMS method
- Assay organism: Cricetinae
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2c1c(=O)[nH]c(C)[n+]2[O-]
- Properties:
- ChEMBL ID: CHEMBL4084107
- Molecule type: Small molecule
- Molecular weight: 448.41
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.15
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4062397
- Molecule type: Small molecule
- Molecular weight: 418.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.1
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
- Assay organism: Homo sapiens
- Assay cell type: BTI-TN-5B1-4
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC/C(=N\Nc2nc(-c3ccc(F)cc3)cs2)C1
- Properties:
- ChEMBL ID: CHEMBL3264955
- Molecule type: Small molecule
- Molecular weight: 289.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.28
- LogP: 4.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65.49; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: CC1CC/C(=N\Nc2nc(-c3ccc(C#N)cc3)cs2)C1
- Properties:
- ChEMBL ID: CHEMBL3264957
- Molecule type: Small molecule
- Molecular weight: 296.4
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.07
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged MET (956 to 1390 residues) cytoplasmic domain expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)NC2CCC(=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL4546844
- Molecule type: Unknown
- Molecular weight: 538.01
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 146.37
- LogP: 5.22
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 325; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCCC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL4471142
- Molecule type: Unknown
- Molecular weight: 466.93
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.48
- LogP: 4.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC-3 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CC(=O)N[C@@H](Cc2cc(I)c(OCCOc3cccc4ccccc34)c(I)c2)C(=O)NS(=O)(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4788226
- Molecule type: Unknown
- Molecular weight: 1052.73
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 165.97
- LogP: 8.54
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18240; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)NS(=O)(=O)c3ccc(NCCCc4ccccc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4782019
- Molecule type: Unknown
- Molecular weight: 785.32
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 165.97
- LogP: 7.21
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Histamine H1 Receptors Binding Assay: Affinities of the test compounds for peripheral human histamine H-1-receptors were assessed using receptor-binding assays. The specific binding of the radioactive ligand to the receptor was defined as the difference between total binding and nonspecific binding, determined in the presence of excess unlabeled ligand. [3H]-histamine was used as the ligand in this study and the affinity values were determined according to the Cheng-Prusoff equation.
- Assay organism: Homo sapiens
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21
- Properties:
- ChEMBL ID: CHEMBL1197564
- Preferred name: NORKETOTIFEN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 295.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.1
- LogP: 3.67
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96; comment 328078

## Query Molecule B
- Canonical SMILES: CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL534
- Preferred name: KETOTIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 309.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 20.31
- LogP: 4.01
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human G-quadruplex [TTAGGG]4 DNA templet extension assessed as increase in ligand-induced polymerase stop products by Taq DNA polymerase stop assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCCC1)Nc1ccc2c(NCCCCCCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL448813
- Molecule type: Small molecule
- Molecular weight: 1031.36
- Heavy atoms: 76
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 179.2
- LogP: 9.87
- Rotatable bonds: 25
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCCC1)Nc1ccc2c(NCOCCOCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL506865
- Molecule type: Small molecule
- Molecular weight: 1035.31
- Heavy atoms: 76
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 197.66
- LogP: 8.26
- Rotatable bonds: 25
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photodynamic inactivation of Enterococcus faecalis ATCC 29212 assessed as reduction of log10 CFU at 1 to 250 uM preincubated for 10 secs followed by irradiation with 150 j/cm'2 for 120 secs measured after 24 hrs by agar plating method
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: O=C1C(C[n+]2ccccc2)=Cc2cccc3cccc1c23.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3299127
- Molecule type: Small molecule
- Molecular weight: 307.78
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.95
- LogP: 0.41
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## 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[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3299029
- Molecule type: Small molecule
- Molecular weight: 287.79
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 0.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SHP2 Allosteric Inhibition Assay: The phosphatase reactions were carried out at room temperature in 384-well black polystyrene plates (Greiner Bio-One, Cat #784076) using assay buffers containing 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA, 0.05% P-20, and 5 mM DTT.0.33 nM of SHP2 was co-incubated with of 0.5 μM of bisphos-IRS1 peptide (sequence: H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide) and various concentrations of compounds for 30-60 min at room temperature. Then the reaction was initiated by addition of the surrogate substrate DiFMUP (Invitrogen, Cat #D6567, 100 uM final).The real-time conversion of DiFMUP to DiFMU (6,8-difluoro-7-hydroxyl-4-methyl-coumarin) was measured every 5 min for 30 min using a microplate reader (CLARIOstar, BMG Labtech) with excitation and emission wavelengths of 340 nm and 450 nm, respectively. Initial reaction rates were determined by linear fitting of the data and the inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control-based normalization.
- Target name: Tyrosine-protein phosphatase non-receptor type 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1CC2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1
- Properties:
- ChEMBL ID: CHEMBL6044831
- Molecular weight: 514.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 119.09
- LogP: 1.83
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22; comment 1227847

## Query Molecule B
- Canonical SMILES: COCCO[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1
- Properties:
- ChEMBL ID: CHEMBL6054080
- Molecular weight: 558.71
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 128.32
- LogP: 1.85
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human thymidylate synthase A at 160 uM
- Assay organism: Homo sapiens
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C(=O)Nc2cc3c4c(cccc4c2)C(=O)OC3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2323380
- Molecule type: Small molecule
- Molecular weight: 332.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.49
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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: O=C1OC(=O)c2ccc(S(=O)(=O)O)c3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL2323372
- Molecule type: Small molecule
- Molecular weight: 278.24
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.74
- LogP: 1.4
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Mean survival time
- Label type: binary
- Binary semantics: toxic
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: Cc1c(NC=O)c(C)n(C)c1C(=O)NCCC(=N)N.Cl
- Properties:
- ChEMBL ID: CHEMBL545062
- Molecule type: Small molecule
- Molecular weight: 301.78
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 113
- LogP: 0.69
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.35

## 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 Mean survival time; comment Non-toxic

## Query Molecule B
- Canonical SMILES: Cc1c(NC=O)c(C)n(C)c1C(=O)Nc1c(C)c(C(=O)NCCC(=N)N)n(C)c1C.Cl
- Properties:
- ChEMBL ID: CHEMBL558818
- Molecule type: Small molecule
- Molecular weight: 451.96
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 147.03
- LogP: 1.9
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Superoxide radical scavenging activity of Cudriana tricuspidata extracts
- Assay organism: Maclura tricuspidata
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
- Properties:
- ChEMBL ID: CHEMBL153
- Preferred name: TROLOX
- Molecule type: Small molecule
- Molecular weight: 250.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 2.49
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33600; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
- Properties:
- ChEMBL ID: CHEMBL200640
- Preferred name: CUDRATRICUSXANTHONE A
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tubulin beta-6 chain
- 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 = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4669.48; units nM; pChEMBL 5.33

## 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: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of BAK mRNA expression in human U-937 cells at 1 uM for 48 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(NC(=O)Cc2cccc3ccccc23)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL4550522
- Molecule type: Unknown
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.38

## 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(/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL3426804
- Molecule type: Small molecule
- Molecular weight: 387.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 91.32
- LogP: 3.57
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1