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 Assay: Hsp90 protein is obtained from Stressgen (Cat#SPP-770). Assay buffer: 100 mM Tris-HCl, Ph7.4, 20 mM KCl, 6 mM MgCl2. Malachite green (0.08% w/v) (M9636) and polyvinyl alcohol USP (2.32% w/v) (P1097) are obtained from Sigma. A Malachite Green Assay (see Methods Mol Med, 2003, 85:149 for method details) is used for examination of ATPase activity of Hsp90 protein. Briefly, Hsp90 protein in assay buffer (100 mM Tris-HCl, Ph7.4, mM KCl, 6 mM MgCl2) is mixed with ATP alone (negative control) or in the presence of Geldanamycin (a positive control) or a compound of the invention in a 96-well plate. Malachite green reagent is added to the reaction. The mixtures are incubated at 37° C. for 4 hours and sodium citrate buffer (34% w/v sodium citrate) is added to the reaction. The plate is read by an ELISA reader with an absorbance at 620 nm.
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP 90-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(-c2nnc(O)n2-c2ccc(N(C)C)c(S(N)(=O)=O)c2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3686116
- Molecule type: Small molecule
- Molecular weight: 433.49
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 154.8
- LogP: 1.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 336; units nM; pChEMBL 6.47; comment 264117
- type IC50; relation =; value 207; units nM; pChEMBL 6.68; comment 264118

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(-c2nnc(NCc3ccccc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3686075
- Molecule type: Small molecule
- Molecular weight: 453.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.13
- LogP: 5.57
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4206567
- Molecule type: Small molecule
- Molecular weight: 511.99
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 120.49
- LogP: 4.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## 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 40.8; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CC(C(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4203780
- Molecule type: Small molecule
- Molecular weight: 452.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.56
- LogP: 2.86
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
- Assay cell type: HeLa
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL136644
- Molecule type: Small molecule
- Molecular weight: 340.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.9; units nM; pChEMBL 8.23

## Query Molecule B
- Canonical SMILES: Cc1cc(N)ccc1C(=O)N1CCCCc2cc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL334376
- Molecule type: Small molecule
- Molecular weight: 314.82
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 4.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on total ERK expression in human HL60 cells after 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.N=C(Nc1cccc(Oc2ccc(OC(=N)N)cc2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4287194
- Molecule type: Small molecule
- Molecular weight: 536.77
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 116.24
- LogP: 6.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.18

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

## Query Molecule B
- Canonical SMILES: Cl.Cl.N=C(N)Nc1ccc(Oc2cccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4291696
- Molecule type: Small molecule
- Molecular weight: 535.79
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 119.04
- LogP: 6.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for the inhibition of human gastrointestinal adenocarcinoma cells in vitro by HuTu 80 assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL423123
- Molecule type: Small molecule
- Molecular weight: 438.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 193.55
- LogP: 1.45
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Casein kinase II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
- Properties:
- ChEMBL ID: CHEMBL1230165
- Preferred name: SILMITASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 349.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.56; units nM; pChEMBL 9.25
- type Kd; relation =; value 0.56; units nM; pChEMBL 9.25
- type Kd; relation =; value 0.38; units nM; pChEMBL 9.42

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL464552
- Molecule type: Small molecule
- Molecular weight: 532.58
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 127.51
- LogP: 3.4
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human G361 cells assessed as decrease in Mcl-1 protein level at 300 nM after 24 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: G-361
- Target name: G-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2402946
- Molecule type: Small molecule
- Molecular weight: 498.64
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 126.8
- LogP: 5
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## 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: NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2403096
- Molecule type: Small molecule
- Molecular weight: 488.67
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 106.57
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in Sprague-Dawley rat feces treated with Magnolol-4'-O-beta-D-glucopyranoside at 100 mg/kg, po by UPLC-IT-TOF-MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Feces
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(CC=C)ccc2OS(=O)(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4285027
- Molecule type: Small molecule
- Molecular weight: 508.55
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 162.98
- LogP: 1.17
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(CC=C)ccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL4283302
- Molecule type: Small molecule
- Molecular weight: 590.62
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 198.76
- LogP: -0.83
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella aerogenes assessed as diameter of growth inhibition zone at 2 mg/ml at 37 degC after 24 hrs by agar well diffusion method
- Assay organism: Klebsiella aerogenes
- Target name: Klebsiella aerogenes
- Target type: ORGANISM
- Target organism: Klebsiella aerogenes

## Reference Molecule A
- Canonical SMILES: O=c1oc2ccc(Cl)cc2cc1-c1csc(N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL2335110
- Molecule type: Small molecule
- Molecular weight: 526.32
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.93
- LogP: 6.09
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1oc2ccc(Cl)cc2cc1-c1csc(N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL2335113
- Molecule type: Small molecule
- Molecular weight: 570.77
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.93
- LogP: 6.2
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards 5-hydroxytryptamine 1 receptor was measured using radioligand ([3H]5-HT) binding assay
- Target name: Serotonin 1 (5-HT1) receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1204189
- Preferred name: TIOSPIRONE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 477.07
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.75
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.46

## 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 IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL42
- Preferred name: CLOZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro inhibitory concentration against human T lymphoblastoid CCRF-CEM cell line
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)on1
- Properties:
- ChEMBL ID: CHEMBL607620
- Molecule type: Small molecule
- Molecular weight: 333.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 139.55
- LogP: -0.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1nccc1-c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL608188
- Molecule type: Small molecule
- Molecular weight: 332.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 131.34
- LogP: -1.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity in human NCI-H441 cells expressing high MCT4 and low MCT1 xenografted in C57/BL6 mouse assessed as tumor growth inhibition at 100 mg/kg,po BID and measured after 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: NCI-H441
- Target name: NCI-H441
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)cnc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5265956
- Molecular weight: 457.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.25
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL5276884
- Molecular weight: 473.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.48
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV assessed as inhibition of viral DNA replication
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL42372
- Molecule type: Small molecule
- Molecular weight: 242.23
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.51
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 41300; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1256386
- Molecule type: Small molecule
- Molecular weight: 260.22
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.57
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mu opioid receptor in guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2181198
- Molecule type: Protein
- Molecular weight: 653.83
- Heavy atoms: 47
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 255.77
- LogP: -0.2
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.3; units nM; pChEMBL 8.08

## Query Molecule B
- Canonical SMILES: CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
- Properties:
- ChEMBL ID: CHEMBL2181197
- Molecule type: Protein
- Molecular weight: 638.81
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 229.75
- LogP: 0.86
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at Beta-lactamase SHV5 expressed in Escherichia coli DH10B cells
- Assay organism: Escherichia coli
- Target name: SHV-5 extended spectrum beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)(O/N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1231661
- Preferred name: CEFTAZIDIME BATSI
- Molecule type: Small molecule
- Molecular weight: 330.13
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 167.36
- LogP: -1.56
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CO/N=C(\C(=O)NCB(O)O)c1csc(N)n1
- Properties:
- ChEMBL ID: CHEMBL227452
- Preferred name: CEFOTAXIME BATSI
- Molecule type: Small molecule
- Molecular weight: 258.07
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 130.06
- LogP: -1.8
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.3