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: Method 1: Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 μM and 25 μM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration.
- Assay organism: Homo sapiens
- Target name: Complement factor D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5898091
- Molecular weight: 449.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 110.32
- LogP: 1.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36; comment 703350

## Query Molecule B
- Canonical SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CC2c2ccc(F)cc2F)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5998459
- Molecular weight: 479.49
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 110.32
- LogP: 2.08
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cholinergic toxicity in po dosed Wistar rat assessed as occurrence of salivation after 1 week
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC=C(C2CN(C(=O)c3cccc([N+](=O)[O-])c3)CCO2)C1
- Properties:
- ChEMBL ID: CHEMBL1098606
- Molecule type: Small molecule
- Molecular weight: 331.37
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 75.92
- LogP: 1.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## 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: CN1CCC=C(C2CN(C(=O)c3ccc(Cl)cc3)CCO2)C1
- Properties:
- ChEMBL ID: CHEMBL1095288
- Molecule type: Small molecule
- Molecular weight: 320.82
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.44
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse J774 cells assessed as inhibition of LPS/IFNgamma-induced NO production incubated for 24 hrs by Griess method
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: J774
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)OC[C@@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)C(O)(COC(=O)/C(C)=C\C)COC(=O)/C(C)=C\C
- Properties:
- ChEMBL ID: CHEMBL4637963
- Molecule type: Unknown
- Molecular weight: 552.62
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 151.73
- LogP: 3.06
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.19

## 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 34200; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: C=C1CC[C@@H]2[C@H](CC2(C)C)[C@@](O)(CO)CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4645382
- Molecule type: Unknown
- Molecular weight: 254.37
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.86
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCM460 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCM460
- Target name: NCM460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)c1ccc3nccc(Br)c3c1)=C/CC[C@@]1(C)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL4875150
- Molecule type: Unknown
- Molecular weight: 498.37
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.02
- LogP: 4.91
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2020; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4298697
- Molecule type: Small molecule
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.83
- LogP: 2.76
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Glucose-6-phosphate isomerase
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL396380
- Molecule type: Small molecule
- Molecular weight: 261.17
- Heavy atoms: 16
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 173.7
- LogP: -3.5
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.23

## 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: CCCCN[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL250772
- Molecule type: Small molecule
- Molecular weight: 317.28
- Heavy atoms: 20
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 159.71
- LogP: -2.07
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CRL7065 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CRL-7065
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cccc(CN3CC4CCC(C3)N4Cc3cccc(-c4ccccc4)c3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL228327
- Molecule type: Small molecule
- Molecular weight: 444.62
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 6.87
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: c1ccc2c(CN3CC4CCC(C3)N4Cc3cccc4ccccc34)cccc2c1
- Properties:
- ChEMBL ID: CHEMBL228760
- Molecule type: Small molecule
- Molecular weight: 392.55
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.84
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAGO (1.28 nM) from Opioid receptor mu 1
- Assay organism: Rattus norvegicus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL165263
- Molecule type: Protein
- Molecular weight: 822.96
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -0.35
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3110; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL351078
- Molecule type: Protein
- Molecular weight: 732.84
- Heavy atoms: 52
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 301.24
- LogP: -1.96
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant hepatitis C virus NS3 helicase domain using DNA duplex S(DB2)a labelled with [gamma-32P]ATP as substrate after 30 mins
- Assay organism: Hepatitis C virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1)CCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1822711
- Molecule type: Small molecule
- Molecular weight: 960.2
- Heavy atoms: 72
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 149.38
- LogP: 9.53
- Rotatable bonds: 16
- Ring count: 12
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCCCCCCCCC(=O)NCc6nc7ccc(-c8nc9ccc(N%10CCN(C)CC%10)cc9[nH]8)cc7[nH]6)[nH]c5c4)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1822710
- Molecule type: Small molecule
- Molecular weight: 931.21
- Heavy atoms: 69
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 185.88
- LogP: 8.25
- Rotatable bonds: 20
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDM1A (unknown origin) incubated for 30 mins
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4743670
- Molecule type: Unknown
- Molecular weight: 358.51
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 3.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2N)cc1
- Properties:
- ChEMBL ID: CHEMBL4847919
- Molecule type: Unknown
- Molecular weight: 268.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.4
- LogP: 1.53
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [1,2-3H]serotonin reuptake in rat cerebral cortex SERT
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cn1
- Properties:
- ChEMBL ID: CHEMBL3397808
- Molecule type: Small molecule
- Molecular weight: 440.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 63.61
- LogP: 3.81
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 258; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: COc1cc(O)cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL3397796
- Molecule type: Small molecule
- Molecular weight: 419.52
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 70.95
- LogP: 3.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine PDE6 by [3H]cGMP scintillation proximity assay
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cncc2c1
- Properties:
- ChEMBL ID: CHEMBL246266
- Molecule type: Small molecule
- Molecular weight: 393.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.8
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 247; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4Cc3ccc(NS(=O)(=O)C(C)C)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL245648
- Molecule type: Small molecule
- Molecular weight: 578.65
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 150.2
- LogP: 2.78
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNAse1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Deoxyribonuclease-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3617201
- Molecule type: Small molecule
- Molecular weight: 235.2
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.19
- LogP: -0.11
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.6

## 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 87000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2cc(N3CCCC3)ccc2c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL3617198
- Molecule type: Small molecule
- Molecular weight: 247.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.33
- LogP: 0.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]sc2c1c(=O)c1cc(F)c(NCc3ccccc3)c(F)c1n2C1CC1
- Properties:
- ChEMBL ID: CHEMBL1991640
- Molecule type: Small molecule
- Molecular weight: 399.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.89
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1258.93; units nM; pChEMBL 5.9; comment active

## Query Molecule B
- Canonical SMILES: NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccco2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2001751
- Molecule type: Small molecule
- Molecular weight: 476.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.17
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA12 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: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Secondary Assay for Activators of Human Pyruvate Kinase M2 isoform - Cell Titer Glo Cytotoxicity for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2625, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631, 2620 ]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(Cn2ncc3c4sc(SC)cc4n(C)c3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1397254
- Molecule type: Small molecule
- Molecular weight: 371.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.05
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 20575; units nM; pChEMBL 4.69; comment Inconclusive

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)N1c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1372150
- Molecule type: Small molecule
- Molecular weight: 224.22
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 1.88
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.59