jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human mu opioid receptor expressed CHO cells assessed as inhibition of [35S]-GTP[gammaS] binding at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(CCCc2ccccc2)CCN1c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL1773189
- Molecule type: Small molecule
- Molecular weight: 310.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 3.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.91

## 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: CN1CCN(c2cccc(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1180517
- Molecule type: Small molecule
- Molecular weight: 192.26
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 1.14
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bromodomain adjacent to zinc finger domain protein 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2csc(N3CCNCC3C(=O)NC3(Cc4ccccc4Br)CC3)n2)[nH]c(C)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL5172246
- Molecular weight: 570.56
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 90.12
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(C)[nH]c(-c2csc(N3CCNCC3)n2)c1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5172880
- Molecular weight: 358.51
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 61.02
- LogP: 3.72
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Trypanosoma brucei brucei BS427 assessed as parasite growth inhibition measured after 48 hrs by resazurin dye based assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cncs1
- Properties:
- ChEMBL ID: CHEMBL5283189
- Molecular weight: 277.26
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 95.33
- LogP: 0.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc(Cn3ccn4cc([N+](=O)[O-])nc4c3=O)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5286311
- Molecular weight: 361.36
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.33
- LogP: 2.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human PAR2 expressed in HEK293T cells assessed as inhibition of 2f-LIGRLO-NH2-induced Galphaq-stimulated IP1 formation preincubated for 30 mins followed by incubation with 2f-LIGRLO-NH2 for 90 mins by FRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Proteinase-activated receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)c1ccno1)[C@@H](CC1CCCCC1)C(=O)NCc1ccccc1CC(N)=O
- Properties:
- ChEMBL ID: CHEMBL4647685
- Molecule type: Unknown
- Molecular weight: 426.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 118.53
- LogP: 2.43
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.64

## 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: NC(=O)Cc1ccccc1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4642184
- Molecule type: Unknown
- Molecular weight: 421.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.29
- LogP: 3.1
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against wild-type Pseudomonas aeruginosa PA14
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)CCCCCCCOc2cccc(Br)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL3408602
- Molecule type: Small molecule
- Molecular weight: 421.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 5.21
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.51

## 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: O=C(CCCCCSc1cccc(F)c1)Nc1ccnc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3408548
- Molecule type: Small molecule
- Molecular weight: 386.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 5.53
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by micro beta2 scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4473857
- Molecule type: Unknown
- Molecular weight: 1161.08
- Heavy atoms: 82
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 399.9
- LogP: -0.04
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 53.6; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL80
- Preferred name: NALOXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human cytomegalovirus Davis infected in HEL cells assessed as inhibition of virus-induced cytopathic effect
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)[C@@H](N)Cc1ccc(OP(=O)(COCCn2cnc(N)nc2=O)Oc2ccc(C[C@H](N)C(=O)NCCCCCCCCCCCCCCCC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4072751
- Molecule type: Small molecule
- Molecular weight: 1023.4
- Heavy atoms: 72
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 228.8
- LogP: 11.48
- Rotatable bonds: 45
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of capsid of VP1 A150V mutant harboring Rhinovirus B14 assessed as reduction of virus induced cytopathic effect at 4 times EC50 concentration after 4th passage measured after 3 days by MTS assay
- Assay organism: rhinovirus B14
- Target name: VP1 capsid protein
- Target type: SINGLE PROTEIN
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc(CC(O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4215079
- Molecule type: Small molecule
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 2.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## 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: Cn1cc(-c2ccc(CC(O)c3ccc(-n4cccn4)cc3)c([N+](=O)[O-])c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4214859
- Molecule type: Small molecule
- Molecular weight: 389.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.01
- LogP: 3.46
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Transactivation of RXR in human HepG2 cells assessed as induction of ABCA1 mRNA expression at 30 uM after 8 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Retinoid X receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1
- Properties:
- ChEMBL ID: CHEMBL1545045
- Preferred name: VALERENIC ACID
- Molecule type: Small molecule
- Molecular weight: 234.34
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.58

## 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: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL12850
- Preferred name: DEHYDROABIETIC ACID
- Molecule type: Small molecule
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.9
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ROS generation by HPF staining based flow cytometry
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(C)(O)/C=C/c1cccc2nc3cccc(C(=O)O)c3nc12
- Properties:
- ChEMBL ID: CHEMBL3233856
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.31
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## 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: CS(=O)(=O)NC(=O)c1cccc2nc3cccc(Cl)c3nc12
- Properties:
- ChEMBL ID: CHEMBL4069522
- Molecule type: Small molecule
- Molecular weight: 335.77
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.02
- LogP: 2.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity at 5-HT2A receptor by radioligand displacement assay
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1946744
- Molecule type: Small molecule
- Molecular weight: 455.02
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 53.43
- LogP: 5.82
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.36

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1ccc(N2CCCN(Cc3nc4ccccc4s3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1946256
- Molecule type: Small molecule
- Molecular weight: 357.91
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 19.37
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BEAS-2B cells assessed as reduction in cell viability measured after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: BEAS-2B
- Target name: BEAS-2B
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(N)c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4847264
- Molecule type: Unknown
- Molecular weight: 484.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 124.43
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(Cl)c3)nc3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4862044
- Molecule type: Unknown
- Molecular weight: 503.99
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 98.41
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human recombinant GABAA alpha1beta2gamma2L receptor expressed in Xenopus laevis oocytes assessed as inhibition of GABA-induced current at 100 uM by two electrode voltage clamp technique
- 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: O=P1(O)CCC(CO)C1
- Properties:
- ChEMBL ID: CHEMBL1672298
- Molecule type: Small molecule
- Molecular weight: 150.11
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 0.27
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.53

## 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=C(O)C1CCP(=O)(O)C1
- Properties:
- ChEMBL ID: CHEMBL1672297
- Molecule type: Small molecule
- Molecular weight: 164.1
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 74.6
- LogP: 0.36
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.55

## 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: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
- Properties:
- ChEMBL ID: CHEMBL1278088
- Molecule type: Small molecule
- Molecular weight: 432.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.28
- LogP: 2.53
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: Nn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCC4)CC2)nc2c(c1=O)CCCC2
- Properties:
- ChEMBL ID: CHEMBL1277188
- Molecule type: Small molecule
- Molecular weight: 472.64
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.28
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome P450 2B4
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: C#CC(C)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1908229
- Molecule type: Small molecule
- Molecular weight: 126.2
- Heavy atoms: 9
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 1.82
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37000; units nM; pChEMBL 4.43; comment Cytochrome P450 mechanistic inhibitor: PMID 15081898

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL1078442
- Preferred name: BERGAMOTTIN
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.55