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 phosphorylated FGFR3 (411 to 806 residues) (unknown origin) using 5-Fluo-Ahx-EEPLYWSFPAKKKCONH2 as substrate after 60 mins by microfluidic mobility shift assay
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL4284069
- Molecule type: Small molecule
- Molecular weight: 420.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.34
- LogP: 3.59
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1852688
- Preferred name: INFIGRATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.49
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.09
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DPP8
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
- Properties:
- ChEMBL ID: CHEMBL67279
- Preferred name: TALABOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 214.07
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.79
- LogP: -1.03
- Rotatable bonds: 3
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
- Properties:
- ChEMBL ID: CHEMBL398076
- Molecule type: Small molecule
- Molecular weight: 231.1
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 121.6
- LogP: -1.65
- Rotatable bonds: 8
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: RAC-beta serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4640049
- Molecule type: Unknown
- Molecular weight: 484.99
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.38
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## 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 % Ctrl; relation =; value 96; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4755229
- Molecule type: Unknown
- Molecular weight: 558.04
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.92
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of H3K56Ac from human CREBBP by peptide displacement assay
- Assay organism: Homo sapiens
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cccc(-c2c(C)noc2C)c1
- Properties:
- ChEMBL ID: CHEMBL1828981
- Molecule type: Small molecule
- Molecular weight: 217.27
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.26
- LogP: 3.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86900; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc(OCC)cc(-c2c(C)noc2C)c1
- Properties:
- ChEMBL ID: CHEMBL1828983
- Molecule type: Small molecule
- Molecular weight: 289.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.56
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Fatty acid-binding protein, heart
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)COc1cccc(-c2ccccc2-n2nc(-c3ccccc3)c(-c3ccccc3)c2CC)c1
- Properties:
- ChEMBL ID: CHEMBL1782962
- Molecule type: Small molecule
- Molecular weight: 502.61
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 7.38
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.2

## 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: C=CS(=O)(=O)Nc1ccc(Cc2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4459587
- Molecule type: Unknown
- Molecular weight: 323.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vaccinia virus infected in HEL cells assessed as inhibition of virus-induced cytopathicity
- Assay organism: Vaccinia virus
- Assay cell type: HEL
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: O=C(NC/C=C\Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1224571
- Molecule type: Small molecule
- Molecular weight: 303.29
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.96
- LogP: 0.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.8

## 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(NC/C=C\Cn1cc(C(F)(F)F)c(=O)[nH]c1=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1224503
- Molecule type: Small molecule
- Molecular weight: 353.3
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.96
- LogP: 1.54
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: CHL-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)NC(=O)C1=C/C=C/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4170805
- Molecule type: Small molecule
- Molecular weight: 264.33
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.2
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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
- type Activity; comment Active
- type Activity; comment Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/C=C/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4167822
- Molecule type: Small molecule
- Molecular weight: 340.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.41
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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: Compound was evaluated for inhibition of specifically bound [3H]- cocaine (2.7 nM) against Dopamine transporter in cynomolgus monkeys
- Assay organism: Cercopithecidae
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=CCN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL48225
- Molecule type: Small molecule
- Molecular weight: 303.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22.6; units nM; pChEMBL 7.65

## Query Molecule B
- Canonical SMILES: COC(=O)C1C2CCC(C[C@@H]1c1ccc(F)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL21112
- Molecule type: Small molecule
- Molecular weight: 263.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of glucokinase at 30 uM
- Target name: Glucokinase regulatory protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nccs1)C(Cc1ccccc1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1094751
- Molecule type: Small molecule
- Molecular weight: 377.3
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.65

## 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: CNC(=O)N(C)C(=O)C(CC1CCCC1)c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1097029
- Molecule type: Small molecule
- Molecular weight: 357.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c1OC
- Properties:
- ChEMBL ID: CHEMBL4165781
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 4.95
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## 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: COc1ccccc1/C=C1\CCC/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4636490
- Molecule type: Unknown
- Molecular weight: 394.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against ring stage Plasmodium falciparum 3D7 infected in type A-positive human erythrocytes after 72 hrs by SYBR green 1 dye-based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1419; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL58510
- Preferred name: CHLOROQUINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 515.87
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 183.68
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 8.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 2008 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 2008
- Target name: 2008
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4170874
- Molecule type: Small molecule
- Molecular weight: 509.52
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.3
- LogP: 4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4160580
- Molecule type: Small molecule
- Molecular weight: 539.55
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 144.53
- LogP: 4.01
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium smegmatis DSM 43756 ATCC 19420 N-terminal his-tagged DXR expressed in XL1-blue Escherichia coli using NADPH and DXP as substrate preincubated for 2 mins with substrate before compound addition
- Assay organism: Mycolicibacterium smegmatis
- Target name: 1-deoxy-D-xylulose 5-phosphate reductoisomerase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)

## Reference Molecule A
- Canonical SMILES: O=CN(O)CCCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL203125
- Preferred name: FOSMIDOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 183.1
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.07
- LogP: -0.6
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CC(=O)N(O)CCCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL205338
- Preferred name: FR-900098
- Molecule type: Small molecule
- Molecular weight: 197.13
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.07
- LogP: -0.21
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC99
- Label type: binary
- Binary semantics: activity
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: Cc1c(C2=CC(c3ccccc3Br)NC(=S)N2)nnn1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2151517
- Molecule type: Small molecule
- Molecular weight: 440.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.77
- LogP: 3.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- 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 MIC99; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(C2=CC(c3ccc(Cl)cc3Cl)NC(=S)N2)nnn1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2151521
- Molecule type: Small molecule
- Molecular weight: 430.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.77
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Beta-3 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccccc1OCC(O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL1830617
- Molecule type: Small molecule
- Molecular weight: 795.76
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.86
- LogP: 6.3
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 23.44; units nM; pChEMBL 7.63

## Query Molecule B
- Canonical SMILES: C=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL1830619
- Molecule type: Small molecule
- Molecular weight: 883.87
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 135.32
- LogP: 6.33
- Rotatable bonds: 28
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 7.24