jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human beta2 receptor expressed in CHO cells assessed as cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL1835862
- Molecule type: Small molecule
- Molecular weight: 547.69
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 174.37
- LogP: 4
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.16; units nM; pChEMBL 9.8

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL434
- Preferred name: ISOPROTERENOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.26
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Epstein-Barr virus-induced human Daudi cell proliferation assessed reduction in cell viability at 10 uM measured at day 3 and day 6 post dose following media refreshment every 3 days trypan blue dye-based assay
- Assay organism: Human gammaherpesvirus 4
- Target name: Human gammaherpesvirus 4
- Target type: ORGANISM
- Target organism: Human gammaherpesvirus 4

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@@H](CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)CCCOc5ccc(-c6nc7cc(-c8nc9cc(N%10CCN(C)CC%10)ccc9[nH]8)ccc7[nH]6)cc5)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL4568003
- Molecule type: Unknown
- Molecular weight: 1658.86
- Heavy atoms: 122
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 18
- TPSA: 432.53
- LogP: 7.32
- Rotatable bonds: 32
- Ring count: 14
- Aromatic rings: 13
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.02

## 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: CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
- Properties:
- ChEMBL ID: CHEMBL4530541
- Molecule type: Unknown
- Molecular weight: 1166.28
- Heavy atoms: 85
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 13
- TPSA: 356.38
- LogP: 2.47
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at D3 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4863832
- Molecule type: Unknown
- Molecular weight: 396.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.35
- LogP: 3.84
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9.84; units nM; pChEMBL 8.01
- type EC50; relation =; value 9.77; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4875081
- Molecule type: Unknown
- Molecular weight: 412.92
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.35
- LogP: 4.35
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Thyroid hormone receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1ccc(C(=O)CCN(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL551184
- Molecule type: Small molecule
- Molecular weight: 307.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 3.79
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CCCCCC(=O)Nc1ccc(C(=O)CCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL558889
- Molecule type: Small molecule
- Molecular weight: 290.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 3.34
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human farnesyltransferase expressed in Escherichia coli using N-dansyl-GCVLS as substrate by fluorometric analysis
- Assay organism: Homo sapiens
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC(CC(=O)Nc1ccc(OCc2ccccc2F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3632656
- Molecule type: Small molecule
- Molecular weight: 407.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.99
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: O=C(O)CC(CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3634313
- Molecule type: Small molecule
- Molecular weight: 454.32
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 5.83
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against J774A.1 cells assessed as reduction in cell viability at 31.3 microg/ml
- Assay organism: Mus musculus
- Assay cell type: J774.A1
- Target name: J774.A1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc(NNC(=O)c2cnccn2)c1
- Properties:
- ChEMBL ID: CHEMBL5415448
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 1.24
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.79

## 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: C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL638
- Preferred name: VORICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antichagasic activity against Trypanosoma cruzi Y strain amastigotes in mouse cardiomyocytes assessed as growth inhibition after 48 hrs by giemsa staining based assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=c1c2cc([N+](=O)[O-])ccc2n(CCO)n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3793005
- Molecule type: Small molecule
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.3
- LogP: 1.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCR5 cells assessed as reduction in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nn(Cc2nnc(Nc3ccc(F)cc3)s2)c2nc(C(F)(F)F)ccc12
- Properties:
- ChEMBL ID: CHEMBL4532514
- Molecule type: Unknown
- Molecular weight: 409.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.54
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81300; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: O=C(Cn1nc(/N=C/c2ccccc2)c2ccc(C(F)(F)F)nc21)N/N=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4553724
- Molecule type: Unknown
- Molecular weight: 450.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.53
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE using p-nitrophenyl glycopyranoside as substrate by DTNB-reagent based Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5278016
- Molecular weight: 399.48
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 133.85
- LogP: -0.02
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOCCc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL5282299
- Molecular weight: 411.5
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 111.85
- LogP: 0.29
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EHMT2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL4171275
- Molecule type: Small molecule
- Molecular weight: 428.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 59.09
- LogP: 3.62
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 136; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(-c4ccccc4)o3)nc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4166777
- Molecule type: Small molecule
- Molecular weight: 540.71
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 63
- LogP: 6.54
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of VEGFR2
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ncnc2c1ncn2CC(=O)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL519977
- Molecule type: Small molecule
- Molecular weight: 320.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.7
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.58

## 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: Nc1ncnc2ncn(CC(=O)c3ccccc3)c12
- Properties:
- ChEMBL ID: CHEMBL485444
- Molecule type: Small molecule
- Molecular weight: 253.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.69
- LogP: 1.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza virus B/Ned/537/05 infected in MDCK cells assessed as reduction in viral replication at 3 days post infection by formazan-based MTS assay
- Assay organism: Influenza B virus
- Assay cell type: MDCK
- Target name: Influenza B virus
- Target type: ORGANISM
- Target organism: Influenza B virus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## 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 EC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)CCCC)cc2)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccnc(C(N)=O)c3=O)[C@H](O)[C@@H]2O)cc1.CCN(CC)CC.CCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL4171535
- Molecule type: Small molecule
- Molecular weight: 1234.31
- Heavy atoms: 83
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 20
- TPSA: 324.57
- LogP: 10.54
- Rotatable bonds: 39
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as reduction in bacterial growth incubated for 2 week in 7H9/ADC media by 2-fold serial dilution method
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL4465055
- Molecule type: Unknown
- Molecular weight: 403.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.6
- LogP: 2.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4476645
- Molecule type: Unknown
- Molecular weight: 506.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 155.6
- LogP: 0.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in H2O
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)n2cc3c(=O)oc4ccccc4c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4087780
- Molecule type: Small molecule
- Molecular weight: 320.3
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.33
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)N/N=C/c2c(Cl)c3ccccc3oc2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4078918
- Molecule type: Small molecule
- Molecular weight: 356.77
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC823 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3263082
- Molecule type: Small molecule
- Molecular weight: 640.59
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 158.8
- LogP: 3.31
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5530; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](C[C@](O)(C(=O)OC)[C@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3263088
- Molecule type: Small molecule
- Molecular weight: 640.59
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 158.8
- LogP: 3.31
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.05