jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Zone diameter
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity was determined against gram positive bacteria - Listeria monocytogenes (CIP 82110T); Inactive
- Assay organism: Listeria monocytogenes
- Target name: Listeria monocytogenes
- Target type: ORGANISM
- Target organism: Listeria monocytogenes

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=S)C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL151307
- Molecule type: Small molecule
- Molecular weight: 192.24
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.05
- LogP: 1.96
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## 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 Zone diameter; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=S)C#N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL150753
- Molecule type: Small molecule
- Molecular weight: 222.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.28
- LogP: 1.97
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonism of morphine-induced analgesia in rat at 20 mg/kg, sc
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC1CC1)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3275154
- Molecule type: Small molecule
- Molecular weight: 336.84
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.66
- LogP: 1.36
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## 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[C@H](NC1CC1)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3275155
- Molecule type: Small molecule
- Molecular weight: 350.87
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.66
- LogP: 1.75
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant CHK2 by [gamma-33P]ATP based assay
- Target name: Serine/threonine-protein kinase Chk2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCNCC3)cc2)nc1Oc1ccc2cc[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL575566
- Molecule type: Small molecule
- Molecular weight: 478.98
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.95
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1120; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: Cl.Nc1ncc(-c2ccc(C(=O)NCC3CCCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL567174
- Molecule type: Small molecule
- Molecular weight: 478.98
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.95
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
- Assay organism: Homo sapiens
- Target name: L-lactate dehydrogenase A chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2cccc(-c3ccccc3)c2)nn1-c1nc(C(=O)O)cs1
- Properties:
- ChEMBL ID: CHEMBL4075666
- Molecule type: Small molecule
- Molecular weight: 531.62
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 154.19
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4101800
- Molecule type: Small molecule
- Molecular weight: 584.6
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.17
- LogP: 5.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition against A2780 wild-type ovarian cell lines
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(NCCN(CCCl)CCCl)ccc(NCCN(CCCl)CCCl)c21
- Properties:
- ChEMBL ID: CHEMBL55064
- Molecule type: Small molecule
- Molecular weight: 574.38
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 64.68
- LogP: 4.85
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: CN(C)CCNc1ccc(NCCN(CCO)CCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL53164
- Molecule type: Small molecule
- Molecular weight: 472.54
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 145.6
- LogP: 0.55
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability upto 50 uM by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=S)SCc1ccc(SC)cc1
- Properties:
- ChEMBL ID: CHEMBL5425026
- Molecular weight: 285.5
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 3.24
- LogP: 4.27
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.59

## 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: CCN(CC)C(=S)SCc1cc(=O)oc2cc(OC)ccc12
- Properties:
- ChEMBL ID: CHEMBL5439390
- Molecular weight: 337.47
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.68
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc(-c2cnc3[nH]ccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3628252
- Molecule type: Small molecule
- Molecular weight: 238.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 84.66
- LogP: 1.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44100; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: c1ccc(Cn2cc(-c3c[nH]c4ncc(-c5ccncc5)nc34)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3628383
- Molecule type: Small molecule
- Molecular weight: 352.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: G protein-coupled receptor kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2cc(CNC(=O)/C=C/CN(C)C)ccc2OC)nc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL4576822
- Molecule type: Unknown
- Molecular weight: 528.62
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 136.3
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## 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: CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3913746
- Molecule type: Small molecule
- Molecular weight: 425.92
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.74
- LogP: 3.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4858593
- Molecule type: Unknown
- Molecular weight: 518.01
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.5
- LogP: 5.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1930; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: Cc1noc(-c2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3c[nH]c4ccccc34)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4875408
- Molecule type: Unknown
- Molecular weight: 528.01
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.12
- LogP: 5.2
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Receptor-type tyrosine-protein phosphatase F
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL3632914
- Molecule type: Small molecule
- Molecular weight: 875.96
- Heavy atoms: 63
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 245.45
- LogP: 6.52
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.07

## 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: O=C(NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1823749
- Molecule type: Small molecule
- Molecular weight: 443.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Sarcina lutea ATCC 9341 at 50 mg/ml after 24 hrs by agar diffusion test
- Assay organism: Micrococcus luteus
- Target name: Micrococcus luteus
- Target type: ORGANISM
- Target organism: Micrococcus luteus

## Reference Molecule A
- Canonical SMILES: CC[C@H](CO)NC(=O)Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1933996
- Molecule type: Small molecule
- Molecular weight: 258.32
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 61.36
- LogP: 2.73
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)NCc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1934019
- Molecule type: Small molecule
- Molecular weight: 180.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 0.94
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of soluble peptidoglycan biosynthesis in Staphylococcus epidermidis
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL217390
- Molecule type: Small molecule
- Molecular weight: 497.33
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.15
- LogP: 5.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11100; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=C1C(=C(O)c2ccc(O)cc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL438475
- Molecule type: Small molecule
- Molecular weight: 441.27
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 4.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
- Assay organism: Human immunodeficiency virus 1
- Target name: Gag-Pol polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4276679
- Molecule type: Small molecule
- Molecular weight: 372.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.55
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(Sc3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4285791
- Molecule type: Small molecule
- Molecular weight: 342.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.32
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/CDK9 in human MDA-MB-231 cells assessed as induction of degradation of CDK9 at 500 nM incubated for 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Protein cereblon/CDK9
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL4853696
- Molecule type: Unknown
- Molecular weight: 779.94
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.39
- LogP: 5.45
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## 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)c1cnn2c(NCc3ccc(NC(=O)CCCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)nc(OC3CCN(C)CC3)nc12
- Properties:
- ChEMBL ID: CHEMBL4860712
- Molecule type: Unknown
- Molecular weight: 765.92
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.39
- LogP: 5.06
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: 2x TG
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro anticoagulant activity was measured by plasma based on thrombin generation (TG) assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL163174
- Molecule type: Small molecule
- Molecular weight: 571.69
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 178.65
- LogP: 0.76
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 2x TG; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(Cl)cccc3c2)CC1=O)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL350587
- Molecule type: Small molecule
- Molecular weight: 606.13
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 178.65
- LogP: 1.41
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: ADP-ribose glycohydrolase MACROD2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4226456
- Molecule type: Small molecule
- Molecular weight: 575.58
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 206.97
- LogP: 0.04
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## 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: Cc1ccc(CNc2c(NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c(=O)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4228778
- Molecule type: Small molecule
- Molecular weight: 465.47
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 177.51
- LogP: -0.34
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0