jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for rat alpha2 beta2/3 gamma2 GABA-A/BzR receptor
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL12
- Preferred name: DIAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 284.75
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 3.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL911
- Preferred name: ZOLPIDEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.61
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 1C
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](C(=O)O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CN(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL15785
- Molecule type: Small molecule
- Molecular weight: 897.08
- Heavy atoms: 64
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 266.71
- LogP: 2.16
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: C=C1C(=O)N[C@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL1159778
- Molecule type: Small molecule
- Molecular weight: 924.11
- Heavy atoms: 66
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 292.73
- LogP: 1.61
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: susceptible
- Assay description: Susceptibility testing against Pseudomonas aeruginosa PAE_NUH19; S=Susceptible
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL148
- Preferred name: IMIPENEM ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 299.35
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 113.72
- LogP: -0.18
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: susceptible 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 Susceptible

## Query Molecule B
- Canonical SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL177
- Preferred name: AMIKACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 585.61
- Heavy atoms: 40
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 331.94
- LogP: -8.42
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against matrix metallopeptidase 1
- Assay organism: Homo sapiens
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N2CCSCC2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL370129
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 0.7
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 148; units nM; pChEMBL 6.83
- type IC50; relation =; value 148; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL194237
- Molecule type: Small molecule
- Molecular weight: 431.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 133.32
- LogP: -0.77
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant (Ki) was determined in Lactobacillus casei
- Assay organism: Lacticaseibacillus casei
- Target name: Lacticaseibacillus casei
- Target type: ORGANISM
- Target organism: Lacticaseibacillus casei

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c3)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL19227
- Molecule type: Small molecule
- Molecular weight: 458.41
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 219.33
- LogP: 0.38
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.1; units nM; pChEMBL 10.02

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3F)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL18925
- Molecule type: Small molecule
- Molecular weight: 458.41
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 219.33
- LogP: 0.38
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 10.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 2 mins by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2ncccc2C#N)CC1
- Properties:
- ChEMBL ID: CHEMBL3986008
- Molecule type: Small molecule
- Molecular weight: 455.44
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.35
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cnc2ccc(C)cc2c1N1CCN(c2ncccc2C#N)CC1
- Properties:
- ChEMBL ID: CHEMBL3897201
- Molecule type: Small molecule
- Molecular weight: 401.47
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.35
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus subtilis full length NusB/GST-tagged NusE preincubated with NusE for 15 mins followed by incubation with NusB for 1 hr by ELISA
- Assay organism: Bacillus subtilis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3973439
- Molecule type: Small molecule
- Molecular weight: 564.62
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 137.97
- LogP: 4.6
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6100; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3921013
- Molecule type: Protein
- Molecular weight: 1145.24
- Heavy atoms: 81
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 17
- TPSA: 550.64
- LogP: -5.85
- Rotatable bonds: 37
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger at 12.5 to 25 ug/ml after 96 hr by spectrophotometry
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL3039226
- Preferred name: CATECHIN TETRAMETHYLETHER
- Molecule type: Small molecule
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.9

## 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(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2
- Properties:
- ChEMBL ID: CHEMBL233062
- Molecule type: Small molecule
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi infected in rat L6 cells
- Assay organism: Trypanosoma cruzi
- Assay cell type: L6
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC1CCc2ccccc2N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL602556
- Molecule type: Small molecule
- Molecular weight: 332.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 80.52
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11440; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2c3ccccc3CCC2C)cc1
- Properties:
- ChEMBL ID: CHEMBL591748
- Molecule type: Small molecule
- Molecular weight: 301.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Mus musculus (mouse) assessed as irritability at 50 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(C)COc1c(Br)cccc1Br.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2260929
- Molecule type: Small molecule
- Molecular weight: 413.06
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CNCCOc1c(Br)cccc1Br.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2260919
- Molecule type: Small molecule
- Molecular weight: 399.04
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell growth measured after 72 hrs by plate reader assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Cl)cc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL4792614
- Molecule type: Unknown
- Molecular weight: 464.98
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 6.01
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5850; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1)Nc1nc(Nc2ccccc2)cc(Sc2c[nH]c3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL4791160
- Molecule type: Unknown
- Molecular weight: 452.54
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.73
- LogP: 6.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: The assay is based on the guanidine influx assay described by Reddy, N. L., et al., J. Med. Chem. (1998), 41(17):3298-302. The guanidine influx assay is a radiotracer flux assay used to determine ion flux activity of voltage-gated sodium channels in a high-throughput microplate-based format. The assay uses 14C-guanidine hydrochloride in combination with various known voltage-gated sodium channel modulators that produce maintained influx, to assay the potency of test agents.
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3
- Properties:
- ChEMBL ID: CHEMBL3707218
- Preferred name: FUNAPIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 429.35
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.14
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## 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 IC50; relation =; value 3; units nM; pChEMBL 8.52; comment 365607

## Query Molecule B
- Canonical SMILES: O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C12COc1cc3c(cc12)OCO3
- Properties:
- ChEMBL ID: CHEMBL3968430
- Molecule type: Small molecule
- Molecular weight: 429.35
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.14
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Prostaglandin E synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CI
- Properties:
- ChEMBL ID: CHEMBL276727
- Preferred name: IODOACETAMIDE
- Molecule type: Small molecule
- Molecular weight: 184.96
- Heavy atoms: 5
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 43.09
- LogP: -0.09
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## 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: CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4473072
- Molecule type: Unknown
- Molecular weight: 378.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.45
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on ESR2(NR3A2) dependent reporter activity in HEK293 cells at 20 uM
- Assay cell type: HEK293
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961796
- Preferred name: SR9009
- Molecule type: Small molecule
- Molecular weight: 437.95
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.92
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## 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: CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961797
- Preferred name: SR9011
- Molecule type: Small molecule
- Molecular weight: 479.05
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.72
- LogP: 5.53
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonistic activity against specific binding of [3H]-Ro-15-1788 to GABA-A Benzodiazepine receptor in rat cortex
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2[nH]c3c(cnc4ccccc43)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3144739
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.91
- LogP: 2.88
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.38; units nM; pChEMBL 9.42

## Query Molecule B
- Canonical SMILES: O=C1C2C=Nc3ccccc3C2=NN1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL20042
- Preferred name: CGS-9896
- Molecule type: Small molecule
- Molecular weight: 295.73
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.03
- LogP: 3.42
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 9.25