jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antimalarial activity for Plasmodium falciparum NF54 infected mice (Mus musculus)
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)C(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL3038220
- Molecule type: Small molecule
- Molecular weight: 852.92
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 17
- TPSA: 216.34
- LogP: 4.84
- Rotatable bonds: 13
- Ring count: 10
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.15

## 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 EC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL269671
- Preferred name: ARTEMISININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Minor histocompatibility antigen H13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 9929.9; units nM; pChEMBL 5

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full-length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorescent-labelled Arg-His-Lys-Lys(Ac) as substrate measured after 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CN)c2ccccc2n1-c1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4562547
- Molecule type: Unknown
- Molecular weight: 295.34
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 80.28
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.46; units nM; pChEMBL 8.84

## Query Molecule B
- Canonical SMILES: Cc1c(CN(C)C)c2ccccc2n1-c1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL4441675
- Molecule type: Unknown
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Penicillin-binding protein 2X
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus pneumoniae R6

## Reference Molecule A
- Canonical SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ncn4CCCNC)CS[C@H]12)c1nsc(N)n1.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL574130
- Molecule type: Small molecule
- Molecular weight: 698.77
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 271.26
- LogP: -2.44
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.03

## 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: Cc1cc(SCC2=C(C(=O)[O-])N3C[C@@H](NC(=O)CSc4c(Cl)cc(/C=C/C(=O)NCC(=O)[O-])cc4Cl)[C@H]3SC2)cc(C)[n+]1CCC[N+]1(C)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL574133
- Preferred name: BMS-247243
- Molecule type: Small molecule
- Molecular weight: 824.87
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 154.81
- LogP: 1.41
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC1/2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase (HDAC1 and HDAC2)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL472250
- Molecule type: Small molecule
- Molecular weight: 876.1
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 235.26
- LogP: 3.8
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL455735
- Molecule type: Small molecule
- Molecular weight: 1034.3
- Heavy atoms: 73
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 262.95
- LogP: 4.72
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against Trypanosoma cruzi Y in Swiss albino mouse blood after 24 hrs
- Assay organism: Trypanosoma cruzi
- Assay tissue: Blood
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL468260
- Molecule type: Small molecule
- Molecular weight: 435.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.07
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3
- type IC50; relation =; value 53703.18; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)/C(=C/c1cnn(-c2ccccc2)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL512413
- Molecule type: Small molecule
- Molecular weight: 437.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.42
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK1/JAK2/TYK2 signalling in human whole blood assessed as inhibition of IL-6 stimulated STAT1 phosphorylation in CD4+ lymphocytes preincubated for 1 hr followed by IL-6 stimulation and incubated for 20 mins by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: JAK1/JAK2/TYK2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3301607
- Preferred name: FILGOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 425.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.67
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 407.4; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5172397
- Molecular weight: 429.47
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.6
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC11 using fluorogenic HDAC substrate class 2A by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73770; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc2c(c1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL4437432
- Molecule type: Unknown
- Molecular weight: 267.24
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 1.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
- Assay cell type: CV-1
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@H]2Nc3cc4nc(O)cc(C(F)(F)F)c4cc3[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL166212
- Molecule type: Small molecule
- Molecular weight: 322.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 64; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: C[C@H]1Nc2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
- Properties:
- ChEMBL ID: CHEMBL351519
- Molecule type: Small molecule
- Molecular weight: 310.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.03
- LogP: 3.65
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
- Assay tissue: Brain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)C(C)(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL543925
- Molecule type: Small molecule
- Molecular weight: 321.89
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1OCC1CNCCO1
- Properties:
- ChEMBL ID: CHEMBL306700
- Preferred name: VILOXAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 237.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.72
- LogP: 1.45
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: MM1.S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccc(Cn2cnc(F)c2)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL4470331
- Molecule type: Unknown
- Molecular weight: 285.28
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 2.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.55

## 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 IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Oc1ccc(Cn2cccn2)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL4563906
- Molecule type: Unknown
- Molecular weight: 225.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.94
- LogP: 2.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for ASK2 kinase domain
- Target name: Mitogen-activated protein kinase kinase kinase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL509032
- Preferred name: TAE-684
- Molecule type: Small molecule
- Molecular weight: 614.22
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 102.93
- LogP: 5.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1908395
- Molecule type: Small molecule
- Molecular weight: 497.04
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.12
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]muscimol from GABAA receptor in rat brain membrane
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1[nH]cnc1CC(=O)O
- Properties:
- ChEMBL ID: CHEMBL243929
- Molecule type: Small molecule
- Molecular weight: 140.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 0.35
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 67000; units nM; pChEMBL 4.17
- type Ki; relation =; value 63095.73; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL784
- Preferred name: IMIDAZOLE ACETIC ACID
- Molecule type: Small molecule
- Molecular weight: 126.11
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 0.04
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.2