jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged Plk1 (unknown origin) assessed as inhibition of DEKTDDED phosphorylation at Thr1342 after 60 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PLK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cnn(C)c1
- Properties:
- ChEMBL ID: CHEMBL2402086
- Molecule type: Small molecule
- Molecular weight: 421.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.72
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1820; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2401974
- Molecule type: Small molecule
- Molecular weight: 410.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.15
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in p53 expression in p53 deficient HEK293 cells at LC50 level after 48 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CBr
- Properties:
- ChEMBL ID: CHEMBL3329949
- Molecule type: Small molecule
- Molecular weight: 471.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.28

## 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: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL186141
- Preferred name: ANDROGRAPHOLIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 350.46
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.96
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant GST-tagged PTP1B using para-nitrophenyl phosphate as substrate assessed as release of para-nitrophenol at 10 uM after 10 mins by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)O[C@@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H](O)[C@H]4[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)C[C@]4(OC(=C)C)C(=O)[C@@]13C)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL2385646
- Molecule type: Small molecule
- Molecular weight: 562.75
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 6.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.23

## 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: C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)/C=C/c1ccccc1)C4(C)C
- Properties:
- ChEMBL ID: CHEMBL2385086
- Molecule type: Small molecule
- Molecular weight: 482.62
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 3.38
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p38alpha by Cherenkov counting
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)noc3C(C)C)ccn2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL571142
- Molecule type: Small molecule
- Molecular weight: 487.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.48
- LogP: 6.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2520; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL571357
- Molecule type: Small molecule
- Molecular weight: 401.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.95
- LogP: 6.84
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4448993
- Molecule type: Unknown
- Molecular weight: 1027.25
- Heavy atoms: 74
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 13
- TPSA: 389.68
- LogP: 1.52
- Rotatable bonds: 31
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4449389
- Molecule type: Unknown
- Molecular weight: 1055.3
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 13
- TPSA: 389.68
- LogP: 1.84
- Rotatable bonds: 33
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
- Assay organism: Homo sapiens
- Target name: RecQ-like DNA helicase BLM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2
- Properties:
- ChEMBL ID: CHEMBL1587620
- Molecule type: Small molecule
- Molecular weight: 292.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.13
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 18211.8; units nM; pChEMBL 4.74; comment Inconclusive

## Query Molecule B
- Canonical SMILES: CSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
- Properties:
- ChEMBL ID: CHEMBL1342736
- Molecule type: Small molecule
- Molecular weight: 442.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 93.3
- LogP: 4.13
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CA2 assessed as inhibition constant by SDS-PAGE analysis
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2237641
- Molecule type: Small molecule
- Molecular weight: 455.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.22
- LogP: 3.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27.4; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2237648
- Molecule type: Small molecule
- Molecular weight: 471.97
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.22
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.56
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Ectonucleoside triphosphate diphosphohydrolase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL590527
- Molecule type: Small molecule
- Molecular weight: 551.3
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 269.9
- LogP: -0.8
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## 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: BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2448400
- Molecule type: Small molecule
- Molecular weight: 547.13
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 249.67
- LogP: -1.16
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HCT116 cells up to 200 uM by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC(c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O
- Properties:
- ChEMBL ID: CHEMBL2408936
- Molecule type: Small molecule
- Molecular weight: 590.54
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 208.1
- LogP: 4.25
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.12

## 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: CC(C)CC(c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O)c1c(O)cc(/C=C/c2ccc(O)c(O)c2)oc1=O
- Properties:
- ChEMBL ID: CHEMBL2408934
- Molecule type: Small molecule
- Molecular weight: 560.56
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 181.8
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of morphological changes in HEK cells assessed as cell blebbing incubated for 24 hrs by inverted light microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C1\CCNc2c1cc(Cl)cc2[N+](=O)[O-])c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5418558
- Molecular weight: 350.79
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.63
- LogP: 3.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.66

## 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: O=C(N/N=C1\CCNc2c1cc(Cl)cc2[N+](=O)[O-])c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL5416213
- Molecular weight: 360.76
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.86
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human delta opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL31421
- Molecule type: Protein
- Molecular weight: 645.8
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.95
- LogP: 1.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(N)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
- Properties:
- ChEMBL ID: CHEMBL5630896
- Molecular weight: 498.62
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.02
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against ER/PR/HER2 deficient human MDA-MB-468 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4078072
- Molecule type: Small molecule
- Molecular weight: 464.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.61
- LogP: 3.52
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4096550
- Molecule type: Small molecule
- Molecular weight: 450.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.61
- LogP: 3.13
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on the gut metagenome community of T-04 with ENA study accession number: PRJEB31790 for biotransformation under anaerobic condition. The drug concentrations were measured over 7 timepoints collected between 0 and 12 hours of incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: gut metagenome
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL34259
- Preferred name: METHOTREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.45
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 210.54
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment No Biotransformation Occurred For Drug Methotrexate, For The Community T-04.

## Query Molecule B
- Canonical SMILES: C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
- Properties:
- ChEMBL ID: CHEMBL650
- Preferred name: METHYLPREDNISOLONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.8
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus cereus ATCC 11778 at 2 mg/ml after 24 hrs by agar diffusion test
- Assay organism: Bacillus cereus
- Target name: Bacillus cereus
- Target type: ORGANISM
- Target organism: Bacillus cereus

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)N1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1933988
- Molecule type: Small molecule
- Molecular weight: 219.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 1.05
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## 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: CC[C@H](CO)NCc1ccc2c(c1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1934017
- Molecule type: Small molecule
- Molecular weight: 267.37
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 3.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human OVCAR8 cells overexpressing P-glycoprotein after 96 hrs
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Sc2c(-c3cc[nH]c3)[nH]c3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1940255
- Molecule type: Small molecule
- Molecular weight: 380.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.27
- LogP: 5.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2c(-c3cccs3)[nH]c3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1940434
- Molecule type: Small molecule
- Molecular weight: 393.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.55
- LogP: 5.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.7