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 human recombinant ABL1 M351T mutant expressed in insect cells after 30 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
- Properties:
- ChEMBL ID: CHEMBL2316582
- Preferred name: OLVEREMBATINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 532.57
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.15
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.29; units nM; pChEMBL 9.54

## Query Molecule B
- Canonical SMILES: COc1n[nH]c2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc12
- Properties:
- ChEMBL ID: CHEMBL2316872
- Molecule type: Small molecule
- Molecular weight: 562.6
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.38
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Gamma-secretase subunit PEN-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL302004
- Molecule type: Small molecule
- Molecular weight: 672.87
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 159.85
- LogP: 4.48
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.14

## 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 IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL1790471
- Molecule type: Small molecule
- Molecular weight: 705.84
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 198.1
- LogP: 2.62
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human placental 17beta-HSD2
- Assay organism: Homo sapiens
- Target name: 17-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2ccc3c(O)cccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL193726
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## 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 IC50; relation =; value 302; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL195217
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of soybean lipoxygenase at 0.1 mM
- Assay organism: Glycine max
- Target name: Seed linoleate 13S-lipoxygenase-1
- Target type: SINGLE PROTEIN
- Target organism: Glycine max

## Reference Molecule A
- Canonical SMILES: O=C(CCCCC1CCSS1)NCCNC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL224299
- Molecule type: Small molecule
- Molecular weight: 511.67
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.43
- LogP: 4.26
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- 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: Nc1ccccc1NC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL388400
- Molecule type: Small molecule
- Molecular weight: 371.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 97.35
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAO-B (unknown origin) using p-tyramine substrate by HPLC method
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)C2=Cc3cc(OC)ccc3OC2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL2396880
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## 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 IC50; relation =; value 18300; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL972
- Preferred name: SELEGILINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 187.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against LPS-induced- mouse RAW264.7 cells assessed as inhibition of cell growth incubated for 24 hrs by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## 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: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1230; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: CC(=O)CC(=O)C1CC(NC(=O)OC(C)(C)C)CCC1=O
- Properties:
- ChEMBL ID: CHEMBL5427273
- Molecular weight: 297.35
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.54
- LogP: 1.8
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(C)(C)N(Cc2cn(Cc3cc4cc(C)ccc4nc3Cl)nn2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3410947
- Molecule type: Small molecule
- Molecular weight: 443.98
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 6.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29400; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)N(Cc2cn(Cc3cc4ccccc4nc3Cl)nn2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3410946
- Molecule type: Small molecule
- Molecular weight: 429.96
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5.73
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig brain GSK alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate in presence of [gamma-33P]ATP by radiometric assay
- Assay organism: Sus scrofa domesticus
- Target name: Glycogen synthase kinase-3
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Nc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
- Properties:
- ChEMBL ID: CHEMBL4853288
- Molecule type: Unknown
- Molecular weight: 321.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.01
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
- Properties:
- ChEMBL ID: CHEMBL4877608
- Molecule type: Unknown
- Molecular weight: 352.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.99
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as AUC treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[N+](CC)(CC)CCOc1ccc(-c2nc3ccccc3o2)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL5416962
- Molecular weight: 466.36
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.26
- LogP: 1.75
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2250; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL1257065
- Preferred name: STILONIUM IODIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 451.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 2.12
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 72 hrs by sulforhodamine B 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@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1cc2ccccc2nc1-3
- Properties:
- ChEMBL ID: CHEMBL3402082
- Molecule type: Small molecule
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.65
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.79; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1cc2cc(O)ccc2nc1-3
- Properties:
- ChEMBL ID: CHEMBL3402084
- Molecule type: Small molecule
- Molecular weight: 408.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.88
- LogP: 1.8
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Dm28c epimastigotes after 24 hrs by MTT assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=c1oc2cc(O)cc(O)c2cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3913244
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6150; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL290960
- Preferred name: NIFURTIMOX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.3
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 106.02
- LogP: 0.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Gastrointestinal toxicity in Wistar rat assessed as gastric mucosal layer disruption at 38.27 mg/kg, po by histopathological study
- Assay organism: Rattus norvegicus
- Assay tissue: Gastric mucosa
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CO[N+](=O)[O-])NNC(=O)c1ccc(-n2[nH]c(=O)cc2-c2ccc([N+](=O)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1078445
- Molecule type: Small molecule
- Molecular weight: 442.34
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 191.5
- LogP: 0.71
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## 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: CCOC(=O)c1c(-c2ccccc2OC)n(-c2ccc(C(=O)NNC(=O)CO[N+](=O)[O-])cc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1078949
- Molecule type: Small molecule
- Molecular weight: 499.44
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 183.89
- LogP: 0.99
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal his-tagged human PARP15 expressed in Escherichia coli Rosette2 (DE3)
- Assay organism: Homo sapiens
- Target name: Protein mono-ADP-ribosyltransferase PARP15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc(Oc2cccc(C(N)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4126054
- Molecule type: Small molecule
- Molecular weight: 256.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 95.41
- LogP: 1.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5184823
- Molecular weight: 238.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 76.11
- LogP: 2.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human osteoarthritis cartilage explants at 2 to 10 uM by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay tissue: Cartilage tissue
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2164121
- Molecule type: Small molecule
- Molecular weight: 624.86
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 125.03
- LogP: 5.56
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- 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: CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2164094
- Molecule type: Small molecule
- Molecular weight: 527.7
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 129.96
- LogP: 2.94
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for the inhibition of superoxide (O2 -) anion release from human neutrophils
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2sc(C(=O)Nc3nn[nH]n3)c(Oc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL176502
- Molecule type: Small molecule
- Molecular weight: 367.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.02
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10100; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1ccc2c(OC(C)C)c(C(=O)Nc3nn[nH]n3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL368830
- Molecule type: Small molecule
- Molecular weight: 317.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.16
- LogP: 1.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.37