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 PD-L1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Programmed cell death 1 ligand 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCCC2C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)N(C)CC(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL4288470
- Molecule type: Unknown
- Molecular weight: 1728.06
- Heavy atoms: 123
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 19
- TPSA: 572.21
- LogP: -1.24
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.2; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4089730
- Molecule type: Small molecule
- Molecular weight: 419.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.48
- LogP: 3.87
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
- Assay organism: Saccharomyces cerevisiae
- Target name: Alpha-glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(-c3ccc(Br)cc3)nc(SCc3ccc(Cl)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4539474
- Molecule type: Unknown
- Molecular weight: 481.85
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 7.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19600; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: CC(=O)CC(c1ccc(Br)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL5419232
- Molecular weight: 481.35
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.05
- LogP: 4.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bcap37
- Target name: Bcap37
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NN(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccccc2O)C1
- Properties:
- ChEMBL ID: CHEMBL3785664
- Molecule type: Small molecule
- Molecular weight: 402.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.68
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.84

## 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 IC50; relation =; value 6740; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC1=NN(C(=O)c2ccccc2Cl)C(c2ccccc2O)C1
- Properties:
- ChEMBL ID: CHEMBL1770491
- Molecule type: Small molecule
- Molecular weight: 314.77
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.9
- LogP: 4.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Serine/threonine-protein kinase RIO2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccnc(NC(=O)Cc2ccc(C)c(C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4786052
- Molecule type: Unknown
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28000; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4744511
- Molecule type: Unknown
- Molecular weight: 292.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CNS(=O)(=O)c2ncccc21
- Properties:
- ChEMBL ID: CHEMBL103741
- Molecule type: Small molecule
- Molecular weight: 213.26
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 0.16
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: O=S1(=O)NCN(C2CC2)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL2441067
- Molecule type: Small molecule
- Molecular weight: 242.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 1.04
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(OCc2ccccc2)c2nc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL407874
- Preferred name: 6-O-BENZYLGUANINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 241.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.71
- LogP: 1.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 6309.6; units nM; pChEMBL 5.2; comment Active

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2[se]n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL51085
- Preferred name: EBSELEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 274.18
- Heavy atoms: 16
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of LIMK2 expression in human Flp293T cells expressing EGFP and mCherry at 1 uM incubated for 6 hrs by mass spectrometry analysis
- Assay organism: Homo sapiens
- Assay cell type: Flp293T
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5087849
- Molecule type: Unknown
- Molecular weight: 809.28
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 203.28
- LogP: 3.65
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.12

## 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: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCOCCOCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5082294
- Molecule type: Unknown
- Molecular weight: 855.3
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 221.74
- LogP: 2.51
- Rotatable bonds: 17
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans PC31 at 1.9 mg/ml after 48 hr
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL226335
- Preferred name: RUTIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 610.52
- Heavy atoms: 43
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 269.43
- LogP: -1.69
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.14

## 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: O=c1c(O)c(-c2ccc(O)c(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL2237246
- Molecule type: Small molecule
- Molecular weight: 536.33
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 206.64
- LogP: 4.91
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial VIM-2 using nitrocefin as substrate preincubated for 15 mins followed by susbtrate addition and measured after 10 mins by spectrophotometric method
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(C[C@H]1CC[C@H](NCc2cnc[nH]2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O
- Properties:
- ChEMBL ID: CHEMBL4473993
- Molecule type: Unknown
- Molecular weight: 426.28
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 136.57
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 477; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CNCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
- Properties:
- ChEMBL ID: CHEMBL4464659
- Molecule type: Unknown
- Molecular weight: 403.29
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 119.92
- LogP: 0.58
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged SHP1 PTP domain (unknown origin) using phospho-EGFR Asp-Ala-Asp-Glu-Tyr[PO3H2]-Leu-Ile-Pro-Gln-Gln-Gly as substrate preincubated for 30 mins before substrate addition measured after 30 mins by phosphatase activity assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL187460
- Preferred name: CRYPTOTANSHINONE
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.44
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39500; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL187266
- Preferred name: TANSHINONE IIA
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: pA2 values were obtained from the dose / response plots
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N1)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL429724
- Molecule type: Protein
- Molecular weight: 3463.8
- Heavy atoms: 245
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 50
- TPSA: 1515.31
- LogP: -18.87
- Rotatable bonds: 101
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2372773
- Molecule type: Protein
- Molecular weight: 3435.79
- Heavy atoms: 243
- Hydrogen bond donors: 51
- Hydrogen bond acceptors: 50
- TPSA: 1476.93
- LogP: -17.8
- Rotatable bonds: 101
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of human recombinant myeloperoxidase at 50 uM for 1 hr followed by washout by ELISA in presence of 50 uM H2O2
- Assay organism: Homo sapiens
- Target name: Myeloperoxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2cc(F)ccc2[nH]c(=S)n1Nc1ncc(C(F)(F)F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3740127
- Molecule type: Small molecule
- Molecular weight: 390.75
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.71
- LogP: 4.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.51

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL3740321
- Molecule type: Small molecule
- Molecular weight: 334.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.03
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for DA2 receptor
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL1628275
- Preferred name: TANDOSPIRONE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 419.96
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.64
- LogP: 1.83
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.52

## 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 Ki; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL49
- Preferred name: BUSPIRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.64
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calf thymus DNA topoisomerase 1-mediated relaxation of supercoiled pBR322 plasmid DNA at 50 uM 30 mins by ethidium bromide staining
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL373114
- Preferred name: LAMELLARIN D
- Molecule type: Small molecule
- Molecular weight: 499.48
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123
- LogP: 5.16
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
- Properties:
- ChEMBL ID: CHEMBL301226
- Molecule type: Small molecule
- Molecular weight: 499.48
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123
- LogP: 5.16
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1