jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity of the compound assessed as inhibition of ABTS radicals after 20 mins by spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@H](CO[C@H]4OC[C@](O)(CO)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL3426718
- Molecule type: Small molecule
- Molecular weight: 580.5
- Heavy atoms: 41
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 249.2
- LogP: -1.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.15

## 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=Cc1c(-c2ccc(O)cc2O)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL3426811
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to MET (unknown origin)
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL386051
- Molecule type: Small molecule
- Molecular weight: 443.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.81
- LogP: 5.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.41

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

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

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL223360
- Preferred name: LINIFANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 375.41
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.83
- LogP: 4.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of porcine pancreatic alpha-amylase at 0.1 to 0.5 mg/ml using potato starch as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DNS method
- Assay organism: Sus scrofa
- Target name: Pancreatic alpha-amylase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1Oc2cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3ccc4c(c3)O[C@@H](CO)[C@H](c3ccc(O)c(O)c3)O4)ccc2O[C@H]1c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4644490
- Molecule type: Unknown
- Molecular weight: 658.66
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 176.76
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## 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: OC/C=C/c1ccc2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O3)[C@@H](CO)O2
- Properties:
- ChEMBL ID: CHEMBL4640728
- Molecule type: Unknown
- Molecular weight: 494.5
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 138.07
- LogP: 2.85
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to YSK1
- Target name: Serine/threonine-protein kinase 25
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Voltage-dependent N-type calcium channel subunit alpha-1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
- Properties:
- ChEMBL ID: CHEMBL2206242
- Molecule type: Small molecule
- Molecular weight: 374.51
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 87.89
- LogP: 3.4
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7210; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL2206241
- Molecule type: Small molecule
- Molecular weight: 346.46
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 87.89
- LogP: 2.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the binding affinity towards Opioid receptor kappa 1 in rat brain homogenates using [3H]U-69593 as radioligand
- Assay tissue: Brain
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
- Properties:
- ChEMBL ID: CHEMBL608246
- Molecule type: Small molecule
- Molecular weight: 416.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.72
- LogP: 4.01
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 286; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL608245
- Molecule type: Small molecule
- Molecular weight: 442.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.72
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Actin-related protein 2/3 complex subunit 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15780.68; units nM; pChEMBL 4.8

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasma kallikrein assessed as substrate hydrolysis using acetyl-K-P-R-AFC as substrate by spectrofluorometric analysis
- Assay organism: Homo sapiens
- Target name: Plasma kallikrein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNC[C@@H]1[C@@H]2C[C@@H]2CN1c1ncc(Cn2cc(NC(=O)c3cncc(-c4c(C(F)F)ccc(Cl)c4F)n3)cn2)cn1
- Properties:
- ChEMBL ID: CHEMBL5208510
- Molecular weight: 642.09
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 133.98
- LogP: 4.35
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CC1(O)CN(C[C@@H]2[C@@H]3C[C@@H]3CN2c2ncc(Cn3cc(NC(=O)c4cncc(-c5c(C(F)F)ccc(Cl)c5F)n4)cn3)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL5181166
- Molecular weight: 640.07
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 125.19
- LogP: 4.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the antagonistic activity against serotonin-induced contractions in rat aorta ring strip of endothelium
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL51
- Preferred name: KETANSERIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 395.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.17
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.35; units nM; pChEMBL 8.87

## Query Molecule B
- Canonical SMILES: O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL308480
- Molecule type: Small molecule
- Molecular weight: 365.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length N-terminal nanoLuc-tagged human SIK2 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Serine/threonine-protein kinase SIK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ncc2cc(-c3ccc(-c4ncccc4C)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5194766
- Molecular weight: 492.97
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.18
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against patient-derived DB93 cells assessed as cell growth inhibition incubated for 3 days
- Assay organism: Homo sapiens
- Assay cell type: DB93
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)/C(=C/c2ccc(C3=NOB(c4ccccc4)N3)cc2)CCC1(C)C
- Properties:
- ChEMBL ID: CHEMBL5408037
- Molecular weight: 384.33
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 5.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8310; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CCC1=C(C)/C(=C/c2ccc(C(=O)NC(=N)N)cc2)CCC1(C)C
- Properties:
- ChEMBL ID: CHEMBL1777854
- Molecule type: Small molecule
- Molecular weight: 325.46
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 78.97
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human KHSRP incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Far upstream element-binding protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 4026.91; units nM; pChEMBL 5.39

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human DYNC1LI1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Cytoplasmic dynein 1 light intermediate chain 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)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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 896.86; units nM; pChEMBL 6.05

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C[C@@H]2[C@@H]3Cc4cc(-c5cc6c(c(O)c5OC)[C@@]57CCN(C)[C@@H](C6)[C@H]5C=C(OC)C(=O)C7)c(OC)c(O)c4[C@]2(CCN3C)CC1=O
- Properties:
- ChEMBL ID: CHEMBL256341
- Molecule type: Small molecule
- Molecular weight: 656.78
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 118
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71700; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: COC1=C[C@@H]2[C@@H]3Cc4c(-c5cc(OC)c(O)c6c5C[C@H]5[C@H]7C=C(OC)C(=O)C[C@@]67CCN5C)cc(OC)c(O)c4[C@]2(CCN3C)CC1=O
- Properties:
- ChEMBL ID: CHEMBL255668
- Molecule type: Small molecule
- Molecular weight: 656.78
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 118
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NF-kappaB in human A549 cells assessed as reduction in p65 Ser276 phosphorylation at 10 uM measured after 4 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Nuclear factor NF-kappa-B complex
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(NCc2ccco2)cc1Cl)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4869884
- Molecule type: Unknown
- Molecular weight: 377.23
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.5
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## 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: CC1(Nc2ccc(NC(=O)c3cc(Cl)ccc3O)c(Cl)c2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4866290
- Molecule type: Unknown
- Molecular weight: 393.31
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 6.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0