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 In Vitro Assay: Selected compounds disclosed herein were tested in CDK4/cyclinD1, CDK2/CycA and CDK2/cyclinE kinase assays to determine their inhibitory effect on these CDKs. The assays were performed using microfluidic kinase detection technology. The compounds were tested in 12-point dose-response format in singlicate at Km for ATP. Phosphoacceptor substrate peptide concentration used was 1 μM for all assays and Staurosporine was used as the reference compound for all assays. Specifics of each assay are as described below:CDK2/CyclinA: Enzyme concentration: 0.2 nM; ATP concentration: 50 μM; Incubation time: 3 hr.CDK2/CyclinE: Enzyme concentration: 0.28 nM; ATP concentration: 100 μM; Incubation time: 1 hr.CDK4/CyclinD1: Enzyme concentration: 1 nM; ATP concentration: 200 μM; Incubation time: 10 hr.
- Target name: Cyclin-dependent kinase 5/CDK5 activator 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(Nc3nccc(N4CCNC4=O)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5752438
- Molecular weight: 354.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.52
- LogP: 0.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95000; units nM; pChEMBL 4.02; comment 902965

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(Nc3nccc(N4CC(=O)NCC45CCCCC5)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5790742
- Molecular weight: 436.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.52
- LogP: 2.01
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant MMP3 at 200 uM by HxBPyne probe-based competitive activity based protein profiling assay in presence of 5 uM HxBpane competitor
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL475540
- Molecule type: Small molecule
- Molecular weight: 363.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 120.77
- LogP: 1.95
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.66

## 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: CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL448246
- Molecule type: Small molecule
- Molecular weight: 293.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 89.62
- LogP: 2.69
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Confirmation Competitive Binding Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
- Assay organism: Trypanosoma cruzi
- Target name: Cruzipain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1173694
- Molecule type: Small molecule
- Molecular weight: 374.24
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## 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 Potency; relation =; value 2000; units nM; pChEMBL 5.7; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL1326976
- Molecule type: Small molecule
- Molecular weight: 419.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 4.97
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2N)c1C
- Properties:
- ChEMBL ID: CHEMBL106684
- Molecule type: Small molecule
- Molecular weight: 399.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.22
- LogP: 4.54
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2[N+](=O)[O-])c1C
- Properties:
- ChEMBL ID: CHEMBL357580
- Molecule type: Small molecule
- Molecular weight: 373.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.34
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against cortical neuron (unknown origin) at 100 uM
- Assay organism: Not specified
- Assay cell type: Cortical neurone
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCCCN(C)C(=O)CN1CCNC2(CCCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL2391351
- Molecule type: Small molecule
- Molecular weight: 295.47
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC(C(=O)NCCC1CCCCCCC1)N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2391369
- Molecule type: Small molecule
- Molecular weight: 295.47
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 44.37
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2C[Se]C[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL4462400
- Molecule type: Unknown
- Molecular weight: 1102.08
- Heavy atoms: 75
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 301.8
- LogP: -0.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.7; units nM; pChEMBL 7.93

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2C/C=C\C[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL4577646
- Molecule type: Unknown
- Molecular weight: 1049.16
- Heavy atoms: 76
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 301.8
- LogP: 0.55
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha2b adrenergic receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
- Properties:
- ChEMBL ID: CHEMBL4848838
- Molecule type: Unknown
- Molecular weight: 340.26
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.47
- LogP: 2.12
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
- Properties:
- ChEMBL ID: CHEMBL4857492
- Molecule type: Unknown
- Molecular weight: 389.29
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.67
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human EPHB4
- Assay organism: Homo sapiens
- Target name: Ephrin type-B receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(C)O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL1762532
- Molecule type: Small molecule
- Molecular weight: 504.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 86.22
- LogP: 4.02
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCCOCC3)cc(N3CCOCC3)c2)n1
- Properties:
- ChEMBL ID: CHEMBL1762538
- Molecule type: Small molecule
- Molecular weight: 504.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 86.22
- LogP: 3.85
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against DNA polymerase alpha; IA=inactive
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL267447
- Preferred name: CALANOLIDE A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)C(C)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL282382
- Molecule type: Small molecule
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using midazolam/testosterone as substrate by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL5283822
- Molecular weight: 448.32
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.49
- LogP: 5.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3380; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminus His-tagged Francisella tularensis subsp. Tularensis Schu4 Fab1 expressed in Escherichia coli DL21 (DE3) cells assessed as conversion of crotonyl-CoA and NADH to butyryl-CoA and NAD+ preincubated for 30 mins by fluorescence analysis
- Assay organism: Francisella tularensis subsp. tularensis SCHU S4
- Assay cell type: DL21 (DE3)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2cnc3cc4c(cc32)CCC4)cc1C
- Properties:
- ChEMBL ID: CHEMBL3398261
- Molecule type: Small molecule
- Molecular weight: 292.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CC(c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)CCC3
- Properties:
- ChEMBL ID: CHEMBL3398257
- Molecule type: Small molecule
- Molecular weight: 331.25
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.44
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Jurkat cells assessed as inhibition of cell growth incubated for 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: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCCCC(=O)NO)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5191744
- Molecular weight: 603.77
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 126.66
- LogP: 5.88
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12580; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(Cc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5203230
- Molecular weight: 581.68
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 126.66
- LogP: 4.81
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP3
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL376557
- Molecule type: Small molecule
- Molecular weight: 403.82
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.7
- LogP: 3.45
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL227598
- Molecule type: Small molecule
- Molecular weight: 427.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.93
- LogP: 3.58
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus epidermidis Mu 30 after 24 hr by disk diffusion method
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(=O)O)c1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CC(C)(C)C3)c1
- Properties:
- ChEMBL ID: CHEMBL2261804
- Molecule type: Small molecule
- Molecular weight: 861.05
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 149.36
- LogP: 10.86
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.25

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(C4C5=C(CC(C)(C)CC5=O)N(c5cccc(OC)c5)C5=C4C(=O)CC(C)(C)C5)c3)C3=C2CC(C)(C)CC3=O)c1
- Properties:
- ChEMBL ID: CHEMBL2261801
- Molecule type: Small molecule
- Molecular weight: 833.08
- Heavy atoms: 62
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.22
- LogP: 11.48
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Steroid C26-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: C=CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL2048331
- Molecule type: Small molecule
- Molecular weight: 368.61
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 7.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.37

## 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)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL455876
- Preferred name: DESMOSTEROL
- Molecule type: Small molecule
- Molecular weight: 384.65
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1