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 GSK3beta (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured after 90 mins by P33-radiolabeled assay
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2377825
- Molecule type: Small molecule
- Molecular weight: 419.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 171.31
- LogP: 2.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli topoisomerase 4
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cnc2ccc(=O)n(C[C@@H](N)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3355578
- Molecule type: Small molecule
- Molecular weight: 478.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.39
- LogP: 1.81
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2165064
- Molecule type: Small molecule
- Molecular weight: 463.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.41
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells assessed as NADH level after 72 hrs by MTS cells
- 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: Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1C
- Properties:
- ChEMBL ID: CHEMBL1095718
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.62
- LogP: 2.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCOCC2)c1)NO
- Properties:
- ChEMBL ID: CHEMBL1095075
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.62
- LogP: 2.55
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human O-GlcNAcase assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: Protein O-GlcNAcase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
- Properties:
- ChEMBL ID: CHEMBL1213603
- Molecule type: Small molecule
- Molecular weight: 248.3
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 94.31
- LogP: -1.49
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL404482
- Preferred name: PUGNAC
- Molecule type: Small molecule
- Molecular weight: 353.33
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 149.71
- LogP: -0.83
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL556996
- Molecule type: Small molecule
- Molecular weight: 499
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 101.27
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5.7; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL290543
- Molecule type: Small molecule
- Molecular weight: 369.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV-1(HTLV-III B) in MT-2 cells at 100 uM; Not active up to 100 uM concentration
- Assay organism: Homo sapiens
- Assay cell type: MT2
- Target name: MT2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO)[C@@H](CF)[C@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL2111786
- Molecule type: Small molecule
- Molecular weight: 274.25
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -1.32
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.63

## 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: Cc1cn([C@H]2C[C@H](CF)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL127523
- Molecule type: Small molecule
- Molecular weight: 258.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -0.29
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.78

## 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: Cytotoxicity against human A549 cells assessed as decrease in cell viability at 1 uM after 12 to 60 mins by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=C(Cl)C(=O)c3ccc(C)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4243556
- Molecule type: Small molecule
- Molecular weight: 284.74
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.2
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.83

## 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(C2=C(Cl)C(=O)c3ccc(-c4ccc(C)cc4)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4239759
- Molecule type: Small molecule
- Molecular weight: 360.84
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 5.87
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant AKR1C3 using 1-acenaphthenol as substrate by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)c2cccc(O)c2)c(C(=O)O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2070003
- Molecule type: Small molecule
- Molecular weight: 317.3
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.09
- LogP: 2.36
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL2070004
- Molecule type: Small molecule
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 129.77
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of insulin-induced HIF-1 alpha target gene expression in human HCT116 cells assessed as decrease in Glut-1 expression at 10 uM by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1c(-c2ccccc2)c(SC)n2ccncc12.Cl
- Properties:
- ChEMBL ID: CHEMBL3797279
- Molecule type: Small molecule
- Molecular weight: 322.89
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 17.3
- LogP: 4.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## 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: CCCc1c(SC)c2cnccn2c1SC.Cl
- Properties:
- ChEMBL ID: CHEMBL3798811
- Molecule type: Small molecule
- Molecular weight: 288.87
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 17.3
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Photocytotoxicity against human JURKAT cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c3sc(=O)ccc3ccc2n1C
- Properties:
- ChEMBL ID: CHEMBL196028
- Molecule type: Small molecule
- Molecular weight: 229.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22
- LogP: 3.06
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cc1cc2c(n1Cc1ccccc1)CCc1ccc(=O)sc1-2
- Properties:
- ChEMBL ID: CHEMBL197313
- Molecule type: Small molecule
- Molecular weight: 307.42
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22
- LogP: 4.03
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
- Assay organism: Escherichia coli
- Target name: GroEL/GroES
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL153062
- Preferred name: 4-NONYLPHENOL
- Molecule type: Small molecule
- Molecular weight: 220.36
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.69
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCN)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL506
- Preferred name: PRIMAQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(O[C@H](c2ccccc2)[C@H]2CCNC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2337600
- Molecule type: Small molecule
- Molecular weight: 321.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Clc1cc(Cl)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
- Properties:
- ChEMBL ID: CHEMBL2338041
- Molecule type: Small molecule
- Molecular weight: 356.68
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 5.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BMP signalling pathway in BMP9-stimulated human HUVEC cells assessed as decrease in SMAD5 phosphorylation at 25 uM preincubated for 30 mins followed by BMP2 stimulation and measured after 15 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)C(=O)C1
- Properties:
- ChEMBL ID: CHEMBL5422418
- Molecular weight: 454.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 130.75
- LogP: 1.73
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## 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: COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5402879
- Molecular weight: 440.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.68
- LogP: 2.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of carbonic anhydrase-2 (unknown origin) incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3582347
- Molecule type: Small molecule
- Molecular weight: 333.41
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.29
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3582348
- Molecule type: Small molecule
- Molecular weight: 343.77
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.29
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1
- Properties:
- ChEMBL ID: CHEMBL262455
- Molecule type: Small molecule
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.06
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## 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 ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: C(#Cc1ccccc1)CO/N=C1\CN2CCC1C2
- Properties:
- ChEMBL ID: CHEMBL84893
- Molecule type: Small molecule
- Molecular weight: 240.31
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.83
- LogP: 1.75
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0