jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TPR-tagged MET in mouse BAF3 cells assessed as decrease in PI3K phosphorylation at 10 nM after 2 hrs by Western blot analysis
- Assay organism: Mus musculus
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(OCC(O)CN2CCC(O)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
- Properties:
- ChEMBL ID: CHEMBL4277848
- Molecule type: Small molecule
- Molecular weight: 636.66
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 150.55
- LogP: 3.66
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.18

## 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: Cc1c(OCC(O)CN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
- Properties:
- ChEMBL ID: CHEMBL4282387
- Molecule type: Small molecule
- Molecular weight: 635.67
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 133.56
- LogP: 3.45
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration of lipid peroxidation (LPO).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1COc2c(ccc3sc(N)nc23)C1
- Properties:
- ChEMBL ID: CHEMBL332677
- Molecule type: Small molecule
- Molecular weight: 305.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.38
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1Cc2ccc3nc(N)sc3c2C1
- Properties:
- ChEMBL ID: CHEMBL118636
- Molecule type: Small molecule
- Molecular weight: 289.45
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.15
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins by Lineweaver-Burk or Dixon plot analysis
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL3220377
- Molecule type: Small molecule
- Molecular weight: 398.5
- Heavy atoms: 28
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 142.28
- LogP: -1.37
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C(CCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL3220376
- Molecule type: Small molecule
- Molecular weight: 398.5
- Heavy atoms: 28
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 142.28
- LogP: -1.37
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Bacillus subtilis CCRC 10255 after 24 hr by broth microdilution method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)CC=O
- Properties:
- ChEMBL ID: CHEMBL2263516
- Preferred name: 3-OXODECANAL
- Molecule type: Small molecule
- Molecular weight: 170.25
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.51
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.32

## 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: CCCCCCCC(=O)C(C=O)CC
- Properties:
- ChEMBL ID: CHEMBL2263514
- Molecule type: Small molecule
- Molecular weight: 198.31
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 3.14
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
- Properties:
- ChEMBL ID: CHEMBL1084447
- Molecule type: Small molecule
- Molecular weight: 256.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.7; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CCCc1nc(C)c2c(OCCc3ccccc3)nc3ccc(OC)nc3n12
- Properties:
- ChEMBL ID: CHEMBL1083127
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.54
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed in mouse NS0 cells using PFR-AMC as substrate incubated for 40 mins by FLINT assay
- Assay organism: Homo sapiens
- Target name: Plasma kallikrein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4465265
- Molecule type: Unknown
- Molecular weight: 477.68
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.45
- LogP: 3.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 398.11; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4558285
- Molecule type: Unknown
- Molecular weight: 477.68
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.45
- LogP: 3.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Baker or Fisher Scientific). Determinations were made using purified human Factor XIa at a final concentration of 25-200 pM (Haematologic Technologies) and the synthetic substrate S-2366 (pyroGlu-Pro-Arg-pNA; CHROMOGENIX® or AnaSpec) at a concentration of 0-0 M.
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(=O)O)nn3)cc2=O)c2ccnc(c2)-c2c(cnn2C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4107075
- Molecule type: Small molecule
- Molecular weight: 600.04
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.71
- LogP: 3.99
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.2; units nM; pChEMBL 9.7; comment 431692

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4107758
- Molecule type: Small molecule
- Molecular weight: 624.03
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 125.41
- LogP: 5.31
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 10
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Phospholipase A-2-activating protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL254255
- Molecule type: Small molecule
- Molecular weight: 358.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 110.36
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## 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 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C(CNc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL597837
- Molecule type: Small molecule
- Molecular weight: 283.29
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.24
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CAH5A expressed in Escherichia coli BL21 (DE3) by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 5A, mitochondrial
- 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 = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 108.7; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3F)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4799997
- Molecule type: Unknown
- Molecular weight: 353.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 83.71
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration inhibiting the replication of EBV in Daudi cells
- Assay organism: Human gammaherpesvirus 4
- Assay cell type: Daudi
- Target name: Human gammaherpesvirus 4
- Target type: ORGANISM
- Target organism: Human gammaherpesvirus 4

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL287521
- Molecule type: Small molecule
- Molecular weight: 274.33
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.88
- LogP: 1.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 36500; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2ncn(/C=C3/C[C@@H]3CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL38566
- Molecule type: Small molecule
- Molecular weight: 233.23
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.08
- LogP: -0.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum FCR-3 HDP expressed in Escherichia coli assessed as reduction in hemazoin formation
- Assay organism: Plasmodium falciparum FCR-3/Gambia
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CCNc1ccnc2cc(Cl)ccc12)CCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL4282488
- Molecule type: Small molecule
- Molecular weight: 440.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 5.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Clostridium perfringens
- Target type: ORGANISM
- Target organism: Clostridium perfringens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL532
- Preferred name: ERYTHROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 733.94
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 193.91
- LogP: 1.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.24

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL130
- Preferred name: CHLORAMPHENICOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.13
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.7
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against serine protease factor Xa (fXa) was determined
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(Cl)c3)cc3c(O)cccc32)c1
- Properties:
- ChEMBL ID: CHEMBL307846
- Molecule type: Small molecule
- Molecular weight: 432.91
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 104.13
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 262; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: N=C(N)c1cccc(Cn2c(C(=O)Nc3cc(Cl)cc(Cl)c3)cc3c(O)cccc32)c1
- Properties:
- ChEMBL ID: CHEMBL308510
- Molecule type: Small molecule
- Molecular weight: 453.33
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 104.13
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL6995
- Preferred name: PRACTOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 70.59
- LogP: 1.38
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 213.8; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(O)CNC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL3246233
- Molecule type: Small molecule
- Molecular weight: 193.29
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 2.03
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
- Target name: Somatostatin receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2079559
- Molecule type: Protein
- Molecular weight: 1203.51
- Heavy atoms: 86
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 327.51
- LogP: 4.04
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 314; units nM; pChEMBL 6.5
- type IC50; relation =; value 273; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3349608
- Molecule type: Protein
- Molecular weight: 1033.25
- Heavy atoms: 72
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 367.97
- LogP: -1.92
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.03