jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of 50 nM N-terminal His6-tagged recombinant human SIRT1 expressed in Escherichia coli at 100 uM using RHKK(Ac)W-NH2 as substrate after 30 mins in presence of 0.01% TX-100 by UV detection-based HPLC method relative to control
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL1237210
- Molecule type: Small molecule
- Molecular weight: 536.8
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.44
- LogP: 8.99
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.21

## 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)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL3956664
- Molecule type: Small molecule
- Molecular weight: 594.83
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.74
- LogP: 8.53
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HUVEC by LDH release assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2Oc3cc([C@H]4Oc5cc(OC(=O)c6cc(O)c(O)c(O)c6)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1835935
- Molecule type: Small molecule
- Molecular weight: 634.55
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 221.9
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.09

## 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: COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL431701
- Preferred name: SILYBIN A
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 482.44
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 155.14
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2nc3c(s2)CCOc2cc(-c4cnn(CCO)c4)ccc2-3)n(C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL2381378
- Molecule type: Small molecule
- Molecular weight: 436.54
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.88
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)CO)C3)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL2381277
- Molecule type: Small molecule
- Molecular weight: 425.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.37
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PPARgamma by transactivation assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
- Properties:
- ChEMBL ID: CHEMBL295416
- Preferred name: PIRINIXIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 323.81
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CCO[C@@H](Cc1ccc(OC/C=C/c2cc(/C=C/c3ccccc3)cc(/C=C/c3ccccc3)c2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL247111
- Molecule type: Small molecule
- Molecular weight: 530.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 8.15
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: DNA polymerase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)

## Reference Molecule A
- Canonical SMILES: Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL194433
- Molecule type: Small molecule
- Molecular weight: 425.92
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.57
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL193952
- Preferred name: ZIDOVUDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 507.18
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 272.67
- LogP: 0.15
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Anoctamin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)ccc1OC(C)(C)C(=O)N/N=C/c1ccccc1OC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4459865
- Molecule type: Unknown
- Molecular weight: 414.81
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3ccc(OCc4cccc(C(F)(F)F)c4)cc3c2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2047077
- Molecule type: Small molecule
- Molecular weight: 442.39
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.9
- LogP: 6.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV harboring core protein V124I mutant
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4446995
- Molecule type: Unknown
- Molecular weight: 514.91
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.12
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL605300
- Molecule type: Small molecule
- Molecular weight: 395.77
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.58
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with human MCF7 cells assessed as spleen damage at 20 mg/kg, iv measured every 2 days for 19 days by H and E staining based analysis
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
- Properties:
- ChEMBL ID: CHEMBL5564044
- Molecular weight: 569.62
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.04
- LogP: 3.59
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## 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: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL592445
- Preferred name: GEDATOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 615.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.29
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 JRFL infected in human HeLa cells expressing CD4 and CCR5 after 3 days by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HeLa
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccn(-c3ncnc4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2316686
- Molecule type: Small molecule
- Molecular weight: 535.56
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 126.31
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.24; units nM; pChEMBL 9.62

## Query Molecule B
- Canonical SMILES: O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncnc3)ncnc12
- Properties:
- ChEMBL ID: CHEMBL2311644
- Molecule type: Small molecule
- Molecular weight: 441.45
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 125.04
- LogP: 1.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCC827 cells assessed as reduction in cell viability measured after 72 hrs under normoxic condition by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: HCC827
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC(=O)OCC3CN=C([N+](=O)[O-])N3C)CN2C(=O)[C@@H](NC(=O)COCCOCCn2cc(CCCCCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5073614
- Molecule type: Unknown
- Molecular weight: 1336.95
- Heavy atoms: 94
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 22
- TPSA: 314.22
- LogP: 7.91
- Rotatable bonds: 30
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 201; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCn2cc(CCCCCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5085885
- Molecule type: Unknown
- Molecular weight: 1151.81
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 240.18
- LogP: 7.8
- Rotatable bonds: 27
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Broad substrate specificity ATP-binding cassette transporter ABCG2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CCn2c3c(c4c(O)cccc42)C(=O)c2ccccc2-3)c1
- Properties:
- ChEMBL ID: CHEMBL4875810
- Molecule type: Unknown
- Molecular weight: 369.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 4.81
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 294; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL3353414
- Molecule type: Small molecule
- Molecular weight: 355.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: GPCRScan assay: inhibition of 5-HT1E
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3480577
- Preferred name: UCSF924
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.38
- LogP: 3.81
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## 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 Ki; relation =; value 10000; units nM; pChEMBL 5
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4576555
- Preferred name: T3-CLK-N
- Molecule type: Unknown
- Molecular weight: 593.82
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.95
- LogP: 6.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Phototoxicity against human HEp2 cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COc1ccc(-c2c3nc(c(-c4ccc(OCC(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL427825
- Molecule type: Small molecule
- Molecular weight: 3077.47
- Heavy atoms: 220
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 43
- TPSA: 1266.65
- LogP: -6
- Rotatable bonds: 106
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)COCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL410190
- Molecule type: Small molecule
- Molecular weight: 2767.26
- Heavy atoms: 199
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 35
- TPSA: 1108.6
- LogP: -3.96
- Rotatable bonds: 91
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human HSPB1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Heat shock protein beta-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 Kd; relation =; value 10990.53; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.96