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: Inhibitory activity against HeLa (human, epitheloid carcinoma, cervix) cell line
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCSCC(COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL3143137
- Molecule type: Small molecule
- Molecular weight: 741.92
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 155.36
- LogP: 8.03
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of BRD4 degradation in human MDA-MB-231 cells harboring high integrin alphaVbeta3 expression at 0.11 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5420354
- Molecular weight: 1016.69
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 211.49
- LogP: 6.16
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.06

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)OCCSSCCOC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5405672
- Molecular weight: 1625.34
- Heavy atoms: 110
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 26
- TPSA: 476.89
- LogP: 4.93
- Rotatable bonds: 43
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at NPSR1B in human U2OS cells at 20 uM by PathHunter beta-arrestin assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1[C@H]2C[C@@H](c3[nH]c4ccccc4c3CCn3cc(-c4cccc(Cl)c4)nn3)N(C#N)C[C@@H]2CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4744046
- Molecule type: Unknown
- Molecular weight: 559.07
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.06
- LogP: 4.73
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## 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: COC(=O)[C@@H]1[C@H]2C[C@@H]3OCc4ccccc4-n4c3c(c3ccccc34)CCN(C#N)C[C@@H]2CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4757200
- Molecule type: Unknown
- Molecular weight: 485.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.72
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human alpha trypsin
- Assay organism: Homo sapiens
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL256892
- Molecule type: Small molecule
- Molecular weight: 446.53
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 164
- LogP: -0
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.1; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL164138
- Molecule type: Small molecule
- Molecular weight: 387.51
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 2.42
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 26S immunoproteasome beta 5 chymotrypsin-like activity in human THP-1 intact cells using Suc-LLVY-AMC as substrate after 2 hrs by luciferase based assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Proteasome subunit beta type-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-c2coc3cc4oc(=O)c(-c5nsc(=O)o5)c(C)c4cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4534031
- Molecule type: Unknown
- Molecular weight: 405.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 86.45
- LogP: 5.15
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.39

## 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: Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(C4CCCCC4)c3cc12
- Properties:
- ChEMBL ID: CHEMBL4442347
- Molecule type: Unknown
- Molecular weight: 383.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 86.45
- LogP: 4.97
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDK2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## 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=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1086669
- Molecule type: Small molecule
- Molecular weight: 299.71
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.56
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from human delta opioid receptor
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NC(C)=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3754431
- Molecule type: Small molecule
- Molecular weight: 447.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13489.63; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@@H]2O)c1ccc(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3754645
- Molecule type: Small molecule
- Molecular weight: 442.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 5.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of serotonin [3H]SER reuptake into rat forebrain membranes
- Assay tissue: Forebrain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
- Properties:
- ChEMBL ID: CHEMBL120901
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 1.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 155; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2csc(=N)n2-c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL51993
- Molecule type: Small molecule
- Molecular weight: 300.81
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.78
- LogP: 4.65
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: EW-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
- Properties:
- ChEMBL ID: CHEMBL575448
- Preferred name: BMS-754807
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 461.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.13
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL135561
- Molecule type: Small molecule
- Molecular weight: 447.63
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 93.45
- LogP: 3.05
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human A549 cells expressing luciferase gene xenografted in Balb/c nu/nu mouse assessed as tumor growth inhibition at 9 mg/kg, ip administered every 2 days for seven times measured on day 14 by bioluminescent imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4542975
- Molecule type: Unknown
- Molecular weight: 3261.82
- Heavy atoms: 230
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 43
- TPSA: 1407.68
- LogP: -11.92
- Rotatable bonds: 110
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## 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 TGI; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4530881
- Molecule type: Unknown
- Molecular weight: 2928.48
- Heavy atoms: 207
- Hydrogen bond donors: 50
- Hydrogen bond acceptors: 36
- TPSA: 1276.12
- LogP: -9.57
- Rotatable bonds: 99
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-susceptible Staphylococcus aureus at 200 ug after 18 hrs by agar diffusion test
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@]2(C)CC[C@]3(C(=O)O)[C@@H](C(C)C)CC[C@H]3[C@@H]2C=C1
- Properties:
- ChEMBL ID: CHEMBL518139
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)CC[C@]3(C)CC[C@]12C(=O)O
- Properties:
- ChEMBL ID: CHEMBL481462
- Preferred name: MULINOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 320.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 4.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PLK1 PBD (unknown origin) using GPMQSpTPLNG-OH as fluorescent probe incubated for 30 mins by fluorescence polarization 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: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2207846
- Molecule type: Protein
- Molecular weight: 674.65
- Heavy atoms: 46
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 295.47
- LogP: -3.08
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: O=C(CCNC(=O)c1ccc(CO)cc1)N[C@@H](Cc1cnnn1CCCCCCCCc1ccccc1)C(=O)NCc1cnnn1CCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL4445650
- Molecule type: Unknown
- Molecular weight: 737.8
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 226.48
- LogP: 2.29
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL382971
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.22
- LogP: 1.97
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CN1CCN(N(C)c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
- Properties:
- ChEMBL ID: CHEMBL414669
- Molecule type: Small molecule
- Molecular weight: 495.65
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.6
- LogP: 2.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant GABA receptor at 10 uM by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(N)=O)ccc1-c1c(CCC(=O)O)ccn1-c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1784671
- Molecule type: Small molecule
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 103.14
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## 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: COc1ccc(-c2ccn(-c3ccc(C(=O)O)c(O)c3)c2-c2ccc(C(N)=O)cc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL1784685
- Molecule type: Small molecule
- Molecular weight: 442.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 114.78
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells assessed as decrease in cell viability after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCN)C3=O
- Properties:
- ChEMBL ID: CHEMBL4092588
- Molecule type: Small molecule
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.07
- LogP: 2.94
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4760; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: COc1ccc(CNCCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCNCc2ccc(OC)c(OC)c2OC)C4=O)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4444654
- Molecule type: Unknown
- Molecular weight: 740.81
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 154.2
- LogP: 4.44
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.46