jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Assay description: mu (MOP) (h) Eurofins-Cerep binding assay
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)C[C@@H](C(=O)N1CCOCC1)C3
- Properties:
- ChEMBL ID: CHEMBL5303510
- Molecular weight: 467.98
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.61
- LogP: 3.22
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- 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 % Ctrl; relation =; value 109; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL2207559
- Molecule type: Small molecule
- Molecular weight: 407.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 1.72
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.67

## 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: Inhibition of recombinant GSK3-beta
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL406644
- Molecule type: Small molecule
- Molecular weight: 392.28
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.56
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL261129
- Molecule type: Small molecule
- Molecular weight: 430.31
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.14
- LogP: 3.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AXL (unknown origin) by MCE assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)c1cnc2nc1Nc1ccnc(c1)OC/C=C\CN2
- Properties:
- ChEMBL ID: CHEMBL5560364
- Molecular weight: 340.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.06
- LogP: 2.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCN(CC4CCOCC4)CC3)c(n1)N2
- Properties:
- ChEMBL ID: CHEMBL5564685
- Molecular weight: 503.61
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 124.43
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
- Assay cell type: CHO
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12
- Properties:
- ChEMBL ID: CHEMBL565914
- Molecule type: Small molecule
- Molecular weight: 483.47
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.1
- LogP: 4.85
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: NC1=NC(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN12
- Properties:
- ChEMBL ID: CHEMBL567653
- Molecule type: Small molecule
- Molecular weight: 398.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.98
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Reagents and consumables were purchased from Sigma Aldrich, Carna Biosciences, or Caliper Life Sciences. All assay reaction conditions for IC50 determinations were within the linear range with respect to time and enzyme concentration. In a 384 well polypropylene plate, c-FMS (0.14 nM, Carna 08-155) was pre-incubated in a 100 mM Hepes-NaOH pH 7.5 buffer containing 0.01% Triton X-100, 10 mM MgCl2, 0.1% BSA, 1 mM DTT, 10 uM sodium orthovanadate and 10 uM beta-glycerophosphate and compound with a concentration of 2.5% DMSO for 15 minutes at room temperature. The reaction was initiated with an equal volume of peptide substrate (Caliper Life Sciences catalog no. 760430) and ATP in the aforementioned buffer. The final concentrations in the reaction were 70 pM c-FMS, 1.5 uM peptide substrate and 500 uM ATP (ATP Km). The reaction was incubated at room temperature for 120 minutes and terminated with a buffer containing excess EDTA (100 mM Hepes-NaOH pH 7.5, 0.02% Brij, 0.1% CR-3.
- Assay organism: Homo sapiens
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(C)Oc2ccc(Cn3cnc4cc(-c5ccnc(F)c5)cnc43)cc2OC)cn1
- Properties:
- ChEMBL ID: CHEMBL3678306
- Molecule type: Small molecule
- Molecular weight: 485.52
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.18
- LogP: 5.23
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 102; units nM; pChEMBL 6.99; comment 308604

## Query Molecule B
- Canonical SMILES: COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cncnc5)ccc43)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL3673437
- Molecule type: Small molecule
- Molecular weight: 467.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.31
- LogP: 4.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of protein phosphatase 2B (PP2B, Calcineurin)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2
- Properties:
- ChEMBL ID: CHEMBL315040
- Molecule type: Small molecule
- Molecular weight: 213.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: -0.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2780; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: O=C1OC(=O)C2C3CCC(O3)C12
- Properties:
- ChEMBL ID: CHEMBL8327
- Preferred name: DEMETHYL-CANTHARIDIN
- Molecule type: Small molecule
- Molecular weight: 168.15
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: -0.14
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anxiolytic activity in Swiss albino mouse assessed as increase in time spent in novel arm at 20 mg/kg, ip administered once daily for 7 days prior to 4 hrs of training followed by scopolamine challenge and measured after 5 mins by Y-maze test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1C(c2ccccc2)N(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4210820
- Molecule type: Small molecule
- Molecular weight: 615.52
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 108.9
- LogP: 5.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.29

## 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: O=C1C(Cc2ccccc2)N(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4207976
- Molecule type: Small molecule
- Molecular weight: 643.57
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 108.9
- LogP: 4.96
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at human CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)cc(=O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3920667
- Molecule type: Small molecule
- Molecular weight: 683.58
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.53
- LogP: 6.8
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(S(=O)(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3965830
- Molecule type: Small molecule
- Molecular weight: 662.6
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.57
- LogP: 6.98
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human GCIY cells assessed as cell growth inhibition measured after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: GCIY
- Target name: GCIY
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(C)Oc1cccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL600786
- Molecule type: Small molecule
- Molecular weight: 412.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 4.77
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCOC(C)COc1c(OC)cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5282911
- Molecular weight: 486.56
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.68
- LogP: 4.83
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PANC-1 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(=O)cc(-n3nc(C)cc3C)c2c1
- Properties:
- ChEMBL ID: CHEMBL5569119
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.91
- LogP: 2.34
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(/N=N/c1ccc([Se][Se]c2ccc(/N=N/C(C(C)=O)C(=O)OC)cc2)cc1)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4560637
- Molecule type: Unknown
- Molecular weight: 610.39
- Heavy atoms: 35
- Hydrogen bond acceptors: 10
- TPSA: 136.18
- LogP: 1.78
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71300; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: Nc1ccc([Se]Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4559000
- Molecule type: Unknown
- Molecular weight: 262.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.8
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human GPR40 expressed in HEK293T cells transfected with 0.05 ug of GPR40 expression plasmid assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)s1
- Properties:
- ChEMBL ID: CHEMBL4066238
- Molecule type: Small molecule
- Molecular weight: 540.7
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 6.01
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## 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: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL367149
- Preferred name: DOCONEXENT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 328.5
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.55
- Rotatable bonds: 14
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 at 100 ug/mL by microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CC[C@H](O)[C@@H]2[C@@]1(C)CCc1ccoc1
- Properties:
- ChEMBL ID: CHEMBL466786
- Preferred name: DIVINATORIN A
- Molecule type: Small molecule
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 4.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.87

## 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: CC(=O)OC[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1
- Properties:
- ChEMBL ID: CHEMBL466787
- Preferred name: DIVINATORIN C
- Molecule type: Small molecule
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.74
- LogP: 4.62
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CA46 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CA46
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCC(=O)Nc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3910222
- Molecule type: Small molecule
- Molecular weight: 439.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 5.71
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CCN(CC)CCC(=O)Nc1ccc(Nc2nc(Cl)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3929109
- Molecule type: Small molecule
- Molecular weight: 397.91
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 4.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human CFSE-stained HN-121 cells assessed as increase in drug retention at 1.6 uM in medium with 10% FBS followed by 48 hrs chase period by inverted fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HN-121
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(c(C)c3CC)c(-c3ccc(C(=O)NCc4ccc(I)cc4)cc3)c3nc(c4c5[nH]c(cc1n2)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4800571
- Molecule type: Unknown
- Molecular weight: 885.85
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 129.83
- LogP: 10.62
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3COCc1cccc(C#Cc2cccc(Nc3ncnc4cc(OCCOC)c(OCCOC)cc34)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4800650
- Molecule type: Unknown
- Molecular weight: 1034.23
- Heavy atoms: 77
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 184.69
- LogP: 11.71
- Rotatable bonds: 18
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0