jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4755977
- Molecule type: Unknown
- Molecular weight: 551.6
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.91
- LogP: 4.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)C2(C(=O)Oc3ccccc3)CCC3(CCNCC3)C2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4175565
- Molecule type: Small molecule
- Molecular weight: 463.98
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.7
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: Salmonella enterica subsp. enterica serovar Typhi str. CT18
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhi str. CT18

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL475007
- Molecule type: Small molecule
- Molecular weight: 433.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.55
- LogP: 1.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.46

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(O)c(C(C)(C)C)c1.COc1ccc(O)cc1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4296740
- Preferred name: BUTYLATED HYDROXYANISOLE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 360.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 5.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at STING in MEF cells assessed as STING translocation by measuring aggregation of green fluorescence incubated for 1 hr by laser scanning confocal microscope analysis
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
- Properties:
- ChEMBL ID: CHEMBL71263
- Preferred name: VADIMEZAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.51
- LogP: 3.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## 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: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4465054
- Molecule type: Unknown
- Molecular weight: 674.42
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 18
- TPSA: 329.65
- LogP: -2.34
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human N-terminal His6-tagged 15N-labelled KRS (1 to 207 residues) expressed in Escherichia coli BL21(DE3) at 0.4 mM by 1H-15N TROSY NMR analysis
- Assay organism: Homo sapiens
- Target name: Lysine--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(F)c(F)cc21
- Properties:
- ChEMBL ID: CHEMBL4862068
- Molecule type: Unknown
- Molecular weight: 444.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.66
- LogP: 4.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.59

## 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: COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccnc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4852870
- Molecule type: Unknown
- Molecular weight: 419.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.55
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human A549 cells at 10 ug/ml
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(Cl)=C(Nc2ccc3c(c2)OCO3)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2018809
- Molecule type: Small molecule
- Molecular weight: 327.72
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.63
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.92

## 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=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1335869
- Molecule type: Small molecule
- Molecular weight: 320.78
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.64
- LogP: 1.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HPSE in human HT1080 cells assessed as reduction in HPSE mRNA expression after 24 hrs by qPCR analysis relative to control
- Assay organism: Homo sapiens
- Target name: Heparanase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)O)ccc5[nH]4)cc3F)cc2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4284206
- Molecule type: Small molecule
- Molecular weight: 603.45
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.34
- LogP: 6.63
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.15

## 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)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4283251
- Molecule type: Small molecule
- Molecular weight: 598.52
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 167.79
- LogP: 6.48
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Solute carrier organic anion transporter family member 1B3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL343002
- Molecule type: Small molecule
- Molecular weight: 452.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.07
- LogP: 4.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16000; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Myelin transcription factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
- Properties:
- ChEMBL ID: CHEMBL5199076
- Preferred name: LUNRESERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 324.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.16
- LogP: 2.65
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CC#Cc1nc2c(C(=O)N3CCn4ncnc4C3)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
- Properties:
- ChEMBL ID: CHEMBL5571632
- Molecular weight: 456.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 127.98
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Plasmodium falciparum ClpP expressed in Escherichia coli BL21(DE3) using Suc-LLVY-AMC substrate incubated for 3 to 6 hrs by fluorimetric assay
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(SCC(=O)NNC(=O)Cc2ccccc2)nc(SCC(=O)c2ccc(C#N)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4210680
- Molecule type: Small molecule
- Molecular weight: 491.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.84
- LogP: 3.11
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.15

## 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 IC50; relation =; value 37400; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: O=C(NCCCc1ccccc1)c1cnc(SCCN2CCOCC2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4209485
- Molecule type: Small molecule
- Molecular weight: 402.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.32
- LogP: 1.56
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at hMC5R transfected in HEK293 cells assessed as intracellular cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL384955
- Molecule type: Small molecule
- Molecular weight: 847.04
- Heavy atoms: 59
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 288.67
- LogP: 0.01
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## 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: CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL384166
- Molecule type: Small molecule
- Molecular weight: 847.04
- Heavy atoms: 59
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 288.67
- LogP: 0.01
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte CA1 using fluorescein diacetate as substrate at pH 3.5 by fluorometric esterase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4870385
- Molecule type: Unknown
- Molecular weight: 551.42
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 162.32
- LogP: 1.49
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL4856793
- Molecule type: Unknown
- Molecular weight: 579.1
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 153.73
- LogP: 3.16
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AChE in rat cortex at pH 5
- Assay organism: Rattus norvegicus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
- Properties:
- ChEMBL ID: CHEMBL397232
- Molecule type: Small molecule
- Molecular weight: 793.11
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.82
- LogP: 6.66
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18.5; units nM; pChEMBL 7.73

## Query Molecule B
- Canonical SMILES: CCCN(CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3)CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
- Properties:
- ChEMBL ID: CHEMBL395043
- Molecule type: Small molecule
- Molecular weight: 623.89
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.44
- LogP: 5.33
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of beta-lactamase TEM1 at 100 uM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCCC(=O)O[C@H](C)[C@H]1C(=O)N(C(=O)CCC=C)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL560889
- Molecule type: Small molecule
- Molecular weight: 337.37
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.98
- LogP: 1.72
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H]2C(=O)N1C(=O)CC/C=C/CCC(=O)O[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL561549
- Molecule type: Small molecule
- Molecular weight: 309.32
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.98
- LogP: 0.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@@H]2CNc3cccc(CC(=O)O)c3O2)c1
- Properties:
- ChEMBL ID: CHEMBL4642845
- Molecule type: Unknown
- Molecular weight: 444.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.81
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC(C)(C#N)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
- Properties:
- ChEMBL ID: CHEMBL4636415
- Molecule type: Unknown
- Molecular weight: 442.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.57
- LogP: 4.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-vasopressin from mouse vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)Cn2cc(C(=O)N3CCC4(CC3)OCc3ccccc34)c3ccc(Cl)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3416868
- Molecule type: Small molecule
- Molecular weight: 507.03
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.02
- LogP: 3.73
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: O=C(c1c[nH]c2cc(Cl)ccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3416878
- Molecule type: Small molecule
- Molecular weight: 394.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 73.89
- LogP: 3.94
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.62