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 mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
- Assay organism: Mus musculus
- Target name: Autotaxin
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1c2c(nn1-c1ccc(F)c(F)c1)CSC2)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5437000
- Molecular weight: 407.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 5.3
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63000; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=C(Nc1c2c(nn1-c1ccc(Cl)c(Cl)c1)CSC2)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5423018
- Molecular weight: 440.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 6.33
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL3109045
- Molecule type: Small molecule
- Molecular weight: 615.49
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 148.33
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ncc32)C1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL3109051
- Molecule type: Small molecule
- Molecular weight: 614.51
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 135.44
- LogP: 5.02
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viability
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC[S+](C)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5281751
- Molecular weight: 515.72
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 139.96
- LogP: 1.85
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4090056
- Molecule type: Small molecule
- Molecular weight: 531.72
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 151.04
- LogP: 1.52
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN(c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4290120
- Molecule type: Small molecule
- Molecular weight: 457.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 5.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4286690
- Molecule type: Small molecule
- Molecular weight: 493.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 74.68
- LogP: 6.6
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)
- 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](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2115441
- Molecule type: Protein
- Molecular weight: 1095.28
- Heavy atoms: 79
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 12
- TPSA: 413.86
- LogP: -1.74
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25.5; units nM; pChEMBL 7.59

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL441738
- Preferred name: AFAMELANOTIDE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1646.87
- Heavy atoms: 118
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 21
- TPSA: 642.98
- LogP: -4.1
- Rotatable bonds: 50
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human alpha1beta2Sgamma2S GABA-A receptor expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: GABA-A receptor; alpha-1/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]2(O)c3cc(Br)ccc3N(C)[C@]12c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4797104
- Molecule type: Unknown
- Molecular weight: 359.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 3.28
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## 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: CN1CC[C@]2(O)c3cc(I)ccc3N(C)[C@]12c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4757992
- Molecule type: Unknown
- Molecular weight: 406.27
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 3.12
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at FP receptor in postpartum mouse myometrial strip assessed as inhibition of PGF-2alpha-induced uterine contractions
- Assay organism: Mus musculus
- Target name: Prostaglandin F2-alpha receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1C(=O)NNC(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1910330
- Molecule type: Small molecule
- Molecular weight: 600.68
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 169.83
- LogP: 1.76
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.2

## 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=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCC[C@@H]2C[C@H](NC(=O)Cc3ccccc3)C(=O)N21
- Properties:
- ChEMBL ID: CHEMBL1910328
- Molecule type: Small molecule
- Molecular weight: 625.73
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 157.8
- LogP: 2.19
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Exophiala oligosperma by microdilution test
- Assay organism: Exophiala oligosperma
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=C(CCl)n1c2ccccc2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1651449
- Molecule type: Small molecule
- Molecular weight: 243.69
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 3.67
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.6

## 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: CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)CCl)c1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL1651447
- Molecule type: Small molecule
- Molecular weight: 382.89
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.69
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to N-terminal human Hsp90-alpha ATP binding domain (2 to 236 residues) overexpressed in HEK293T cells by 19F in-cell NMR spectroscopy
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Heat shock protein HSP 90-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1cc(-c2nc(N)nc3sc(C(=O)NCC(F)(F)F)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5412215
- Molecular weight: 508.35
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.37
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## 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: CCN(CC)CCOc1cc(-c2nc(N)nc3sc(C(=O)NCC(F)(F)F)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL560099
- Molecule type: Small molecule
- Molecular weight: 536.41
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.37
- LogP: 5.26
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells assessed as decrease in cell survival at 10 ug/ml after 48 hrs by trypan blue exclusion 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: CN1CCN(Cc2ccc(F)cc2)P12=NP(N1CCC3(CC1)OCCO3)(N1CCC3(CC1)OCCO3)=NP(N1CCC3(CC1)OCCO3)(N1CCC3(CC1)OCCO3)=N2
- Properties:
- ChEMBL ID: CHEMBL3086639
- Molecule type: Small molecule
- Molecular weight: 883.88
- Heavy atoms: 59
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 17
- TPSA: 130.36
- LogP: 5.78
- Rotatable bonds: 6
- Ring count: 11
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.32

## 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: CN1CCCN(Cc2ccc(F)cc2)P12=NP(N1CCC3(CC1)OCCO3)(N1CCC3(CC1)OCCO3)=NP(N1CCC3(CC1)OCCO3)(N1CCC3(CC1)OCCO3)=N2
- Properties:
- ChEMBL ID: CHEMBL3086635
- Molecule type: Small molecule
- Molecular weight: 897.91
- Heavy atoms: 60
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 17
- TPSA: 130.36
- LogP: 6.17
- Rotatable bonds: 6
- Ring count: 11
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b by HCV replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CN(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL3121340
- Molecule type: Small molecule
- Molecular weight: 435.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 5.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CN1CCC(N(c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3121341
- Molecule type: Small molecule
- Molecular weight: 518.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.08
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae by two-fold serial dilution assay
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: COc1c(C(C)C)ccc(C)c1Br
- Properties:
- ChEMBL ID: CHEMBL2424843
- Molecule type: Small molecule
- Molecular weight: 243.14
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 3.89
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## 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: COc1cc(C)c(I)cc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL2424842
- Molecule type: Small molecule
- Molecular weight: 290.14
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC3 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc2c(c1)CCCN2Cc1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4846435
- Molecule type: Unknown
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 235; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4536605
- Molecule type: Unknown
- Molecular weight: 316.79
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.41
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-rauwolscine from human recombinant adrenergic alpha-2b receptor expressed in human CHO-K1 cells incubated for 60 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3183055
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 93.63
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1580; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/C(=O)O.[2H]C([2H])(Cc1c[nH]c2ccccc12)N(C)C
- Properties:
- ChEMBL ID: CHEMBL5398630
- Molecular weight: 306.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 93.63
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Glutamate [NMDA] receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)nc1N
- Properties:
- ChEMBL ID: CHEMBL1190643
- Molecule type: Small molecule
- Molecular weight: 354.33
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.27
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
- Properties:
- ChEMBL ID: CHEMBL102568
- Molecule type: Small molecule
- Molecular weight: 316.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.27
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0